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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final086.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  9.29  10.45  12.2  #1
| 28>   H  8.88  9.52  11.78  #2
| 29>   H  8.35  11.01  12.53  #3
| 30>   C  9.95  11.38  11.18  #4
| 31>   H  9.2  11.73  10.46  #5
| 32>   H  10.3  12.31  11.73  #6
| 33>   C  11.14  10.74  10.44  #7
| 34>   H  11.11  9.67  10.52  #8
| 35>   H  12  11.07  11.05  #9
| 36>   C  11.5  11.09  9.01  #10
| 37>   H  11.64  12.15  8.86  #11
| 38>   H  10.71  10.69  8.47  #12
| 39>   O  12.72  10.38  8.57  #13
| 40>   H  13.48  10.58  9.14  #14
| 41>   O  10.11  10.14  13.37  #15
| 42>   H  10.83  9.54  12.98  #16
| 43>   O  7.19  12.51  15.11  #17
| 44>   H  8.13  12.78  15.2  #18
| 45>   H  7.04  12.18  14.19  #19
| 46>   O  6.86  10.46  10.27  #20
| 47>   H  6.66  10.3  9.36  #21
| 48>   H  6.9  9.6  10.66  #22
| 49>   O  6.88  13.16  8.69  #23
| 50>   H  7.44  13.52  9.37  #24
| 51>   H  6.2  12.82  9.23  #25
| 52>   O  13.26  8.18  6.57  #26
| 53>   H  13.02  8.94  7.1  #27
| 54>   H  12.85  8.29  5.72  #28
| 55>   O  9.66  14.59  13.01  #29
| 56>   H  9.83  13.85  13.6  #30
| 57>   H  8.75  14.8  12.91  #31
| 58>   O  8.69  14.87  10.21  #32
| 59>   H  9.04  15.31  9.43  #33
| 60>   H  9.46  14.75  10.77  #34
| 61>   O  8.86  9.08  15.66  #35
| 62>   H  8.64  9.63  16.46  #36
| 63>   H  9.42  9.49  14.94  #37
| 64>   O  11.61  8.2  4.26  #38
| 65>   H  11.35  7.29  4.2  #39
| 66>   H  12.23  8.16  3.53  #40
| 67>   O  4.42  12.29  9.78  #41
| 68>   H  4.08  12.91  10.49  #42
| 69>   H  3.87  12.42  8.92  #43
| 70>   O  10.37  7.14  6.81  #44
| 71>   H  9.66  7.62  7.21  #45
| 72>   H  11.01  7.7  6.31  #46
| 73>   O  9.96  12.41  15.16  #47
| 74>   H  10.63  12.55  15.85  #48
| 75>   H  10.38  11.71  14.6  #49
| 76>   O  6.96  12.51  17.99  #50
| 77>   H  7.52  13.32  18.14  #51
| 78>   H  6.95  12.47  16.98  #52
| 79>   O  9.62  16  15.93  #53
| 80>   H  9.24  16.07  15.04  #54
| 81>   H  10.46  16.48  15.83  #55
| 82>   O  11.3  13.3  6.37  #56
| 83>   H  11.13  14.22  6.55  #57
| 84>   H  12.24  13.08  6.12  #58
| 85>   O  14.87  11.15  10.19  #59
| 86>   H  15.18  11.47  9.32  #60
| 87>   H  15.18  10.22  10.16  #61
| 88>   O  15.69  11.36  7.67  #62
| 89>   H  15.97  10.64  7.07  #63
| 90>   H  15.19  11.83  7  #64
| 91>   O  9.15  10.92  6.43  #65
| 92>   H  8.4  11.54  6.37  #66
| 93>   H  9.87  11.51  6.45  #67
| 94>   O  6.97  7.89  11.01  #68
| 95>   H  7.61  7.15  11.11  #69
| 96>   H  6.12  7.57  11.23  #70
| 97>   O  13.31  7.1  10.29  #71
| 98>   H  13.01  6.53  9.62  #72
| 99>   H  12.54  7.32  10.92  #73
|100>   O  8.34  8.8  8.1  #74
|101>   H  8.31  8.64  9.06  #75
|102>   H  8.83  9.65  7.99  #76
|103>   O  6.62  15.04  6.77  #77
|104>   H  6.61  14.37  7.49  #78
|105>   H  6.79  14.52  5.98  #79
|106>   O  11.78  8.19  12.47  #80
|107>   H  12.69  8.28  12.72  #81
|108>   H  11.43  7.47  12.99  #82
|109>   O  11.53  15.39  9.79  #83
|110>   H  12.33  14.76  9.9  #84
|111>   H  11.42  15.43  8.78  #85
|112>   O  5.83  14.93  15.57  #86
|113>   H  6.2  14.08  15.22  #87
|114>   H  6.1  14.78  16.48  #88
|115>   O  16.09  8.84  6.43  #89
|116>   H  16.38  8.71  5.52  #90
|117>   H  15.17  8.74  6.36  #91
|118>   O  6.14  11.93  12.54  #92
|119>   H  5.25  12.29  12.46  #93
|120>   H  6.32  11.3  11.83  #94
|121>   O  12.18  16.09  13.92  #95
|122>   H  11.92  16.87  13.36  #96
|123>   H  11.62  15.39  13.56  #97
|124>   O  8.12  17.31  13.62  #98
|125>   H  9  17.75  13.56  #99
|126>   H  7.78  17.14  12.73  #100
|127>   O  15.73  8.45  9.59  #101
|128>   H  14.86  8.07  9.67  #102
|129>   H  15.97  8.56  8.68  #103
|130>   O  13.8  5.84  7.75  #104
|131>   H  13.57  6.64  7.35  #105
|132>   H  13.02  5.25  7.56  #106
|133>   Q  0.6645  6.91$  15.32$  2.82$
|134>   Q  0.6645  6.76$  16.72$  2.18$
|135>   Q  -1.3290  6.64$  15.88$  2.25$
|136>   Q  0.6645  7.64$  18.61$  9.86$
|137>   Q  0.6645  7.53$  18.89$  8.36$
|138>   Q  -1.3290  7.63$  19.12$  9.17$
|139>   Q  0.6645  8.59$  2.38$  7.12$
|140>   Q  0.6645  7.46$  3.22$  6.45$
|141>   Q  -1.3290  8.18$  3.09$  6.86$
|142>   Q  0.6645  20.57$  9.95$  10.65$
|143>   Q  0.6645  20.12$  8.77$  11.46$
|144>   Q  -1.3290  20.23$  9.57$  11.32$
|145>   Q  0.6645  7.52$  19.15$  16.22$
|146>   Q  0.6645  8.53$  18.01$  16.48$
|147>   Q  -1.3290  8.22$  18.77$  16.54$
|148>   Q  0.6645  11.88$  7.98$  20.4$
|149>   Q  0.6645  11.03$  6.78$  20.85$
|150>   Q  -1.3290  11.57$  7.41$  20.95$
|151>   Q  0.6645  10.8$  18.76$  12.3$
|152>   Q  0.6645  10.81$  18.87$  13.9$
|153>   Q  -1.3290  10.48$  18.9$  13.11$
|154>   Q  0.6645  18.43$  7.12$  14.73$
|155>   Q  0.6645  18.21$  8.43$  14.07$
|156>   Q  -1.3290  18.64$  7.9$  14.55$
|157>   Q  0.6645  11.2$  4.73$  8.94$
|158>   Q  0.6645  11.84$  4.37$  10.35$
|159>   Q  -1.3290  11.46$  4.88$  9.75$
|160>   Q  0.6645  11.31$  7.68$  17.56$
|161>   Q  0.6645  10.06$  7.82$  16.59$
|162>   Q  -1.3290  10.76$  7.45$  16.91$
|163>   Q  0.6645  20.06$  15.02$  5.7$
|164>   Q  0.6645  19.9$  15.36$  4.23$
|165>   Q  -1.3290  19.73$  15.42$  5.07$
|166>   Q  0.6645  15.67$  9.38$  19.78$
|167>   Q  0.6645  14.92$  8.85$  21.1$
|168>   Q  -1.3290  15.32$  9.41$  20.59$
|169>   Q  0.6645  8.95$  9.19$  -0.44$
|170>   Q  0.6645  8.63$  8.36$  0.86$
|171>   Q  -1.3290  8.46$  8.74$  0.09$
|172>   Q  0.6645  6.55$  7.16$  19.52$
|173>   Q  0.6645  7.54$  7.45$  20.72$
|174>   Q  -1.3290  7.14$  6.98$  20.15$
|175>   Q  0.6645  5.97$  12.14$  20.9$
|176>   Q  0.6645  5.83$  12.42$  19.42$
|177>   Q  -1.3290  5.65$  12.58$  20.26$
|178>   Q  0.6645  10.25$  16.56$  6.98$
|179>   Q  0.6645  11.75$  16.51$  6.53$
|180>   Q  -1.3290  10.99$  16.18$  6.81$
|181>   Q  0.6645  8.57$  15$  4.28$
|182>   Q  0.6645  7.95$  13.78$  3.71$
|183>   Q  -1.3290  8$  14.4$  4.26$
|184>   Q  0.6645  10.85$  12.55$  -0.1$
|185>   Q  0.6645  11.26$  12.23$  1.32$
|186>   Q  -1.3290  11.29$  12.14$  0.49$
|187>   Q  0.6645  19.88$  14.45$  8.97$
|188>   Q  0.6645  19.82$  12.92$  9.05$
|189>   Q  -1.3290  20.19$  13.67$  9.08$
|190>   Q  0.6645  14.98$  3.87$  15.64$
|191>   Q  0.6645  14.07$  4.66$  14.52$
|192>   Q  -1.3290  14.62$  4.54$  15.22$
|193>   Q  0.6645  14.57$  14.41$  18.65$
|194>   Q  0.6645  14.37$  13.39$  19.7$
|195>   Q  -1.3290  14.43$  13.66$  18.93$
|196>   Q  0.6645  3.83$  9.81$  14.38$
|197>   Q  0.6645  5.13$  10.19$  13.47$
|198>   Q  -1.3290  4.5$  9.71$  13.81$
|199>   Q  0.6645  3.29$  2.22$  7.37$
|200>   Q  0.6645  3.93$  3.54$  7.76$
|201>   Q  -1.3290  3.3$  3.04$  7.47$
|202>   Q  0.6645  13.83$  16.19$  13.07$
|203>   Q  0.6645  15.24$  15.42$  13.06$
|204>   Q  -1.3290  14.63$  15.98$  12.8$
|205>   Q  0.6645  11.51$  15.34$  21.44$
|206>   Q  0.6645  12.88$  15.06$  20.8$
|207>   Q  -1.3290  12.04$  15.1$  20.82$
|208>   Q  0.6645  21.22$  11.64$  15.53$
|209>   Q  0.6645  21.03$  10.25$  15.09$
|210>   Q  -1.3290  21.41$  10.98$  15.1$
|211>   Q  0.6645  2.89$  12.73$  12.93$
|212>   Q  0.6645  3.8$  14.05$  12.9$
|213>   Q  -1.3290  3.54$  13.27$  12.67$
|214>   Q  0.6645  19.8$  8.73$  6.92$
|215>   Q  0.6645  18.34$  8.25$  6.79$
|216>   Q  -1.3290  19.01$  8.56$  7.19$
|217>   Q  0.6645  7.06$  20.45$  13.15$
|218>   Q  0.6645  7.41$  22.03$  12.86$
|219>   Q  -1.3290  6.94$  21.3$  12.92$
|220>   Q  0.6645  1.96$  12.87$  7.28$
|221>   Q  0.6645  2.26$  11.38$  7.37$
|222>   Q  -1.3290  2.46$  12.22$  7.39$
|223>   Q  0.6645  11.99$  17.08$  10.71$
|224>   Q  0.6645  12.53$  18.44$  11.26$
|225>   Q  -1.3290  12.1$  17.69$  11.31$
|226>   Q  0.6645  3.86$  16.88$  7.08$
|227>   Q  0.6645  4.93$  15.92$  6.38$
|228>   Q  -1.3290  4.22$  16.44$  6.42$
|229>   Q  0.6645  17.51$  4.83$  14.33$
|230>   Q  0.6645  19.07$  4.97$  14.63$
|231>   Q  -1.3290  18.2$  5.01$  14.83$
|232>   Q  0.6645  9.63$  5.97$  12.91$
|233>   Q  0.6645  9.94$  5.19$  14.34$
|234>   Q  -1.3290  10.13$  5.65$  13.59$
|235>   Q  0.6645  0.88$  5.99$  13.93$
|236>   Q  0.6645  1.08$  7.27$  13.08$
|237>   Q  -1.3290  0.66$  6.72$  13.54$
|238>   Q  0.6645  4$  13.5$  19.3$
|239>   Q  0.6645  3.45$  14.92$  18.88$
|240>   Q  -1.3290  3.39$  14.1$  19.16$
|241>   Q  0.6645  19.27$  4.33$  11.53$
|242>   Q  0.6645  17.96$  3.44$  11.14$
|243>   Q  -1.3290  18.79$  3.63$  11.43$
|244>   Q  0.6645  15.95$  14.5$  15.07$
|245>   Q  0.6645  16.81$  13.72$  14.29$
|246>   Q  -1.3290  16.31$  14.36$  14.38$
|247>   Q  0.6645  14.83$  16.06$  16.32$
|248>   Q  0.6645  16.01$  16.1$  17.36$
|249>   Q  -1.3290  15.53$  15.75$  16.75$
|250>   Q  0.6645  13.21$  12.34$  21.86$
|251>   Q  0.6645  14.27$  11.44$  21.28$
|252>   Q  -1.3290  13.92$  12.17$  21.44$
|253>   Q  0.6645  3.39$  2.39$  16.07$
|254>   Q  0.6645  4.29$  3.23$  15.17$
|255>   Q  -1.3290  4.03$  2.52$  15.51$
|256>   Q  0.6645  7.45$  10.63$  18.02$
|257>   Q  0.6645  7.25$  9.16$  18.54$
|258>   Q  -1.3290  7.63$  9.79$  18.1$
|259>   Q  0.6645  4.53$  5.23$  11.52$
|260>   Q  0.6645  4.02$  6.8$  11.72$
|261>   Q  -1.3290  4.59$  6.15$  11.61$
|262>   Q  0.6645  14.52$  6.26$  11.2$
|263>   Q  0.6645  15.38$  5.21$  12.01$
|264>   Q  -1.3290  15.23$  5.98$  11.64$
|265>   Q  0.6645  17.15$  17.25$  10.29$
|266>   Q  0.6645  18.26$  16.94$  9.28$
|267>   Q  -1.3290  17.45$  16.98$  9.55$
|268>   Q  0.6645  7.65$  16.15$  7.31$
|269>   Q  0.6645  8.57$  17.45$  7.14$
|270>   Q  -1.3290  8.3$  16.7$  7.48$
|271>   Q  0.6645  20.6$  11.13$  3.72$
|272>   Q  0.6645  19.5$  11.3$  2.62$
|273>   Q  -1.3290  19.91$  10.94$  3.27$
|274>   Q  0.6645  5.79$  8.92$  14.84$
|275>   Q  0.6645  7.13$  8.77$  15.5$
|276>   Q  -1.3290  6.27$  8.78$  15.48$
|277>   Q  0.6645  9.86$  3.37$  2.08$
|278>   Q  0.6645  9.08$  4.28$  3.12$
|279>   Q  -1.3290  9.23$  3.61$  2.61$
|280>   Q  0.6645  7.53$  5.14$  6.47$
|281>   Q  0.6645  6.85$  6.21$  5.63$
|282>   Q  -1.3290  6.92$  5.49$  6.04$
|283>   Q  0.6645  6.71$  3.3$  11.47$
|284>   Q  0.6645  6.14$  4.24$  12.5$
|285>   Q  -1.3290  6.75$  3.8$  12.17$
|286>   Q  0.6645  0.78$  11.44$  13.42$
|287>   Q  0.6645  0.99$  12.38$  12.28$
|288>   Q  -1.3290  1.25$  11.88$  12.88$
|289>   Q  0.6645  7.83$  20.02$  6.92$
|290>   Q  0.6645  6.59$  20.66$  7.46$
|291>   Q  -1.3290  7$  20.2$  6.91$
|292>   Q  0.6645  15.5$  12.34$  17.45$
|293>   Q  0.6645  16.34$  12.06$  16.21$
|294>   Q  -1.3290  15.72$  11.93$  16.75$
|295>   Q  0.6645  20.29$  17.31$  8.26$
|296>   Q  0.6645  20.43$  16.8$  9.72$
|297>   Q  -1.3290  20.09$  16.81$  8.92$
|298>   Q  0.6645  12.27$  14$  17.93$
|299>   Q  0.6645  11.76$  15.12$  18.99$
|300>   Q  -1.3290  11.79$  14.63$  18.25$
|301>   Q  0.6645  14.57$  4.36$  2.68$
|302>   Q  0.6645  14.31$  4.22$  1.23$
|303>   Q  -1.3290  14.1$  4.44$  2.02$
|304>   Q  0.6645  16.51$  6.25$  9.77$
|305>   Q  0.6645  15.68$  5.6$  8.52$
|306>   Q  -1.3290  16.35$  5.74$  9.06$
|307>   Q  0.6645  8.89$  5.61$  20.51$
|308>   Q  0.6645  10.06$  5.24$  19.49$
|309>   Q  -1.3290  9.67$  5.33$  20.29$
|310>   Q  0.6645  5.86$  4.47$  17.66$
|311>   Q  0.6645  6.68$  3.76$  18.73$
|312>   Q  -1.3290  5.98$  3.91$  18.28$
|313>   Q  0.6645  12.05$  5.27$  13.38$
|314>   Q  0.6645  12.69$  3.96$  12.86$
|315>   Q  -1.3290  12.63$  4.65$  13.34$
|316>   Q  0.6645  5.65$  4.97$  7.71$
|317>   Q  0.6645  5.55$  5.7$  9.02$
|318>   Q  -1.3290  5.35$  5.08$  8.48$
|319>   Q  0.6645  16.82$  15.12$  9.05$
|320>   Q  0.6645  17.22$  14.05$  8.05$
|321>   Q  -1.3290  17.07$  14.36$  8.82$
|322>   Q  0.6645  4.44$  6.94$  3.43$
|323>   Q  0.6645  2.84$  6.72$  3.53$
|324>   Q  -1.3290  3.69$  6.75$  3.82$
|325>   Q  0.6645  20.67$  11.11$  8.69$
|326>   Q  0.6645  21.92$  11.56$  9.43$
|327>   Q  -1.3290  21.43$  11$  9.04$
|328>   Q  0.6645  8.45$  15.34$  17.18$
|329>   Q  0.6645  7.87$  15.95$  18.4$
|330>   Q  -1.3290  7.99$  15.32$  17.85$
|331>   Q  0.6645  14.48$  20.34$  14.13$
|332>   Q  0.6645  13.05$  20.18$  14.72$
|333>   Q  -1.3290  13.65$  20.38$  14.11$
|334>   Q  0.6645  13.1$  0.23$  13.5$
|335>   Q  0.6645  12.5$  1.29$  12.54$
|336>   Q  -1.3290  12.88$  1.01$  13.26$
|337>   Q  0.6645  3.62$  16.75$  11.75$
|338>   Q  0.6645  4.4$  18.06$  11.77$
|339>   Q  -1.3290  4.28$  17.23$  11.95$
|340>   Q  0.6645  1.14$  17.44$  15.48$
|341>   Q  0.6645  2.33$  16.39$  15.55$
|342>   Q  -1.3290  1.76$  16.98$  15.85$
|343>   Q  0.6645  3.52$  7.48$  5.7$
|344>   Q  0.6645  3.13$  8.33$  6.89$
|345>   Q  -1.3290  3.57$  7.76$  6.5$
|346>   Q  0.6645  18.28$  5.64$  8.79$
|347>   Q  0.6645  19.56$  6.48$  8.44$
|348>   Q  -1.3290  19.08$  5.84$  8.77$
|349>   Q  0.6645  9.23$  19.11$  5.58$
|350>   Q  0.6645  10.25$  18.99$  6.87$
|351>   Q  -1.3290  9.5$  18.96$  6.4$
|352>   Q  0.6645  9.23$  10.29$  4.8$
|353>   Q  0.6645  10.35$  9.62$  3.89$
|354>   Q  -1.3290  9.61$  10.06$  4.04$
|355>   Q  0.6645  15.76$  8.57$  17.53$
|356>   Q  0.6645  15.79$  10.04$  17.58$
|357>   Q  -1.3290  15.9$  9.27$  17.9$
|358>   Q  0.6645  7.45$  7.86$  2.83$
|359>   Q  0.6645  8.57$  8.84$  3.1$
|360>   Q  -1.3290  8.25$  8.09$  2.82$
|361>   Q  0.6645  8.43$  11.72$  2.86$
|362>   Q  0.6645  7$  11.47$  3.47$
|363>   Q  -1.3290  7.63$  11.91$  3.06$
|364>   Q  0.6645  2.46$  9.55$  9.38$
|365>   Q  0.6645  1.05$  9.54$  8.67$
|366>   Q  -1.3290  1.91$  9.41$  8.75$
|367>   Q  0.6645  14.79$  15.05$  3.89$
|368>   Q  0.6645  15.73$  15.26$  5.03$
|369>   Q  -1.3290  14.99$  15.27$  4.67$
|370>   Q  0.6645  18.46$  14.01$  1.94$
|371>   Q  0.6645  17.21$  13.48$  1.27$
|372>   Q  -1.3290  17.69$  13.65$  1.93$
|373>   Q  0.6645  7.31$  10.44$  0.04$
|374>   Q  0.6645  6.96$  11.32$  1.22$
|375>   Q  -1.3290  6.81$  10.96$  0.48$
|376>   Q  0.6645  7.05$  8.21$  6.76$
|377>   Q  0.6645  5.68$  7.99$  6.41$
|378>   Q  -1.3290  6.45$  8.18$  6.23$
|379>   Q  0.6645  13.67$  12.23$  4.81$
|380>   Q  0.6645  14.07$  13.62$  5.35$
|381>   Q  -1.3290  13.85$  12.81$  5.4$
|382>   Q  0.6645  12.83$  17.8$  17.82$
|383>   Q  0.6645  12.08$  18.08$  19.1$
|384>   Q  -1.3290  12.74$  18.03$  18.63$
|385>   Q  0.6645  12.79$  5.3$  3.6$
|386>   Q  0.6645  11.58$  5.09$  4.41$
|387>   Q  -1.3290  12.39$  5.25$  4.29$
|388>   Q  0.6645  18.84$  11.42$  18.51$
|389>   Q  0.6645  18.28$  11.74$  17.21$
|390>   Q  -1.3290  18.69$  11.93$  17.87$
|391>   Q  0.6645  4.5$  7.64$  18.23$
|392>   Q  0.6645  5.63$  8.37$  17.41$
|393>   Q  -1.3290  5.3$  7.98$  18.09$
|394>   Q  0.6645  14.29$  6.22$  20.53$
|395>   Q  0.6645  15.42$  5.4$  19.79$
|396>   Q  -1.3290  14.7$  5.92$  19.87$
|397>   Q  0.6645  16.44$  9.61$  12.87$
|398>   Q  0.6645  17.81$  9.89$  12.26$
|399>   Q  -1.3290  17.26$  9.86$  12.9$
|400>   Q  0.6645  2.57$  11$  16.36$
|401>   Q  0.6645  1.54$  10.55$  15.37$
|402>   Q  -1.3290  2.33$  10.72$  15.6$
|403>   Q  0.6645  9.69$  4.44$  16.42$
|404>   Q  0.6645  8.92$  3.62$  15.4$
|405>   Q  -1.3290  9.08$  4.31$  15.84$
|406>   Q  0.6645  4.89$  9.93$  18.28$
|407>   Q  0.6645  5.12$  10.41$  16.89$
|408>   Q  -1.3290  4.76$  10.47$  17.63$
|409>   Q  0.6645  18.57$  12.26$  14.8$
|410>   Q  0.6645  17.48$  11.32$  14.36$
|411>   Q  -1.3290  17.81$  11.93$  14.86$
|412>   Q  0.6645  5.71$  6.63$  1.54$
|413>   Q  0.6645  5.29$  8.17$  1.86$
|414>   Q  -1.3290  5.62$  7.38$  2.02$
|415>   Q  0.6645  13.75$  16.8$  5.28$
|416>   Q  0.6645  13.59$  18.37$  5.47$
|417>   Q  -1.3290  13.43$  17.52$  5.62$
|418>   Q  0.6645  14.86$  14.96$  1.44$
|419>   Q  0.6645  13.92$  13.8$  1.86$
|420>   Q  -1.3290  14.21$  14.61$  1.85$
|421>   Q  0.6645  12.9$  22.12$  7.38$
|422>   Q  0.6645  12.04$  20.93$  7.94$
|423>   Q  -1.3290  12.27$  21.75$  7.78$
|424>   Q  0.6645  13.63$  11.96$  16.34$
|425>   Q  0.6645  12.58$  11.47$  17.33$
|426>   Q  -1.3290  12.88$  11.71$  16.58$
|427>   Q  0.6645  14.28$  14.99$  10.94$
|428>   Q  0.6645  14.58$  13.63$  10.28$
|429>   Q  -1.3290  14.16$  14.35$  10.38$
|430>   Q  0.6645  4.16$  3.68$  10.26$
|431>   Q  0.6645  3.43$  2.92$  11.39$
|432>   Q  -1.3290  4.03$  3.4$  11.04$
|433>   Q  0.6645  2.93$  6.64$  8.16$
|434>   Q  0.6645  2.02$  7.66$  8.69$
|435>   Q  -1.3290  2.29$  6.9$  8.64$
|436>   Q  0.6645  19.7$  11.6$  12.81$
|437>   Q  0.6645  19.05$  12.68$  12.11$
|438>   Q  -1.3290  19.54$  12.37$  12.67$
|439>   Q  0.6645  21.43$  13.78$  7.47$
|440>   Q  0.6645  22.23$  14.58$  6.36$
|441>   Q  -1.3290  21.79$  13.91$  6.71$
|442>   Q  0.6645  16.5$  17.18$  12.59$
|443>   Q  0.6645  16.46$  18.39$  11.54$
|444>   Q  -1.3290  16.81$  17.84$  12.1$
|445>   Q  0.6645  15.56$  6.46$  0.41$
|446>   Q  0.6645  14.66$  7.38$  1.33$
|447>   Q  -1.3290  15.01$  7.09$  0.6$
|448>   Q  0.6645  11.45$  19.42$  9.25$
|449>   Q  0.6645  12.4$  18.33$  8.68$
|450>   Q  -1.3290  11.73$  18.87$  8.65$
|451>   Q  0.6645  7.37$  5.46$  16.15$
|452>   Q  0.6645  6.42$  6.67$  16.02$
|453>   Q  -1.3290  6.62$  5.85$  16.18$
|454>   Q  0.6645  16.05$  2.35$  9.03$
|455>   Q  0.6645  16.47$  3.73$  9.44$
|456>   Q  -1.3290  16.56$  2.92$  9.43$
|457>   Q  0.6645  10.98$  0.17$  16.35$
|458>   Q  0.6645  11.54$  1.01$  15.19$
|459>   Q  -1.3290  11.36$  0.82$  15.97$
|460>   Q  0.6645  6.06$  9.51$  4.5$
|461>   Q  0.6645  5.18$  9.91$  3.29$
|462>   Q  -1.3290  5.68$  10.04$  3.97$
|463>   Q  0.6645  9.41$  14.14$  20.42$
|464>   Q  0.6645  10.45$  13.52$  19.53$
|465>   Q  -1.3290  9.8$  13.51$  20.06$
|466>   Q  0.6645  9.61$  22.41$  13.45$
|467>   Q  0.6645  9.64$  20.92$  13.24$
|468>   Q  -1.3290  9.68$  21.7$  13$
|469>   Q  0.6645  14.57$  8.72$  13.78$
|470>   Q  0.6645  14.82$  7.93$  12.45$
|471>   Q  -1.3290  14.7$  8.64$  12.94$
|472>   Q  0.6645  12.61$  9.39$  18.79$
|473>   Q  0.6645  13.6$  8.12$  18.55$
|474>   Q  -1.3290  12.85$  8.54$  18.72$
|475>   Q  0.6645  14.69$  10.62$  3.03$
|476>   Q  0.6645  13.26$  10.65$  2.25$
|477>   Q  -1.3290  13.95$  10.97$  2.69$
|478>   Q  0.6645  14.57$  2.23$  7.26$
|479>   Q  0.6645  14.9$  0.76$  7.72$
|480>   Q  -1.3290  14.68$  1.59$  7.82$
|481>   Q  0.6645  15.62$  20.13$  7.65$
|482>   Q  0.6645  14.64$  20.38$  6.54$
|483>   Q  -1.3290  14.98$  20.54$  7.29$
|484>   Q  0.6645  12.73$  2.2$  10.75$
|485>   Q  0.6645  11.27$  2.52$  11.14$
|486>   Q  -1.3290  12.1$  2.67$  11.14$
|487>   Q  0.6645  17.62$  6.78$  17.03$
|488>   Q  0.6645  17.63$  7.95$  18.1$
|489>   Q  -1.3290  17.83$  7.18$  17.79$
|490>   Q  0.6645  2.23$  12.31$  18.5$
|491>   Q  0.6645  3.02$  11.09$  18.32$
|492>   Q  -1.3290  2.33$  11.5$  18.47$
|493>   Q  0.6645  14.35$  17.07$  7.82$
|494>   Q  0.6645  13.75$  16.04$  8.78$
|495>   Q  -1.3290  14.04$  16.82$  8.55$
|496>   Q  0.6645  12.06$  17.43$  1.42$
|497>   Q  0.6645  12.27$  15.94$  1.99$
|498>   Q  -1.3290  11.88$  16.59$  1.59$
|499>   Q  0.6645  21.57$  14.41$  14.27$
|500>   Q  0.6645  20.35$  13.99$  13.3$
|501>   Q  -1.3290  20.85$  14.53$  13.8$
|502>   Q  0.6645  9.35$  19.98$  9.92$
|503>   Q  0.6645  9.88$  20.87$  11.1$
|504>   Q  -1.3290  9.94$  20.43$  10.34$
|505>   Q  0.6645  2.45$  8.49$  11.47$
|506>   Q  0.6645  2.3$  7.21$  10.64$
|507>   Q  -1.3290  2.32$  7.64$  11.34$
|508>   Q  0.6645  12.63$  16.29$  15.39$
|509>   Q  0.6645  12.44$  15.7$  16.78$
|510>   Q  -1.3290  12.72$  16.28$  16.23$
|511>   Q  0.6645  18$  11.75$  8.56$
|512>   Q  0.6645  18.76$  10.44$  8.26$
|513>   Q  -1.3290  18.68$  11.26$  8.41$
|514>   Q  0.6645  9.43$  6.61$  3.64$
|515>   Q  0.6645  9.58$  6.24$  5.12$
|516>   Q  -1.3290  9.62$  6.11$  4.28$
|517>   Q  0.6645  12.37$  18.18$  15.37$
|518>   Q  0.6645  11.51$  19.38$  16.05$
|519>   Q  -1.3290  11.81$  18.86$  15.42$
|520>   Q  0.6645  18.25$  11.58$  4.31$
|521>   Q  0.6645  17.47$  12.53$  3.42$
|522>   Q  -1.3290  17.59$  12.07$  4.12$
|523>   Q  0.6645  16.22$  2.69$  12.31$
|524>   Q  0.6645  15.93$  3.07$  13.67$
|525>   Q  -1.3290  16.19$  3.25$  12.94$
|526>   Q  0.6645  13.73$  8.3$  16.01$
|527>   Q  0.6645  13.66$  9.82$  15.81$
|528>   Q  -1.3290  13.91$  9.04$  15.6$
|529>   Q  0.6645  16.76$  10.33$  3.78$
|530>   Q  0.6645  16.92$  9.45$  2.55$
|531>   Q  -1.3290  16.52$  9.7$  3.24$
|532>   Q  0.6645  14.93$  19.42$  10.57$
|533>   Q  0.6645  15.3$  18.39$  9.71$
|534>   Q  -1.3290  15.49$  19.03$  10.13$
|535>   Q  0.6645  11.54$  9.89$  0.9$
|536>   Q  0.6645  12.23$  8.55$  1.01$
|537>   Q  -1.3290  11.98$  9.3$  1.31$
|538>   Q  0.6645  12.24$  2.54$  16.74$
|539>   Q  0.6645  13.17$  3.68$  16.14$
|540>   Q  -1.3290  12.78$  3.25$  16.75$
|541>   Q  0.6645  18.03$  7.35$  3.9$
|542>   Q  0.6645  18.38$  6.34$  4.98$
|543>   Q  -1.3290  17.96$  6.96$  4.63$
|544>   Q  0.6645  14.65$  6.94$  3.98$
|545>   Q  0.6645  15.11$  8.28$  3.35$
|546>   Q  -1.3290  14.66$  7.58$  3.4$
|547>   Q  0.6645  13.15$  20.57$  11.87$
|548>   Q  0.6645  13.27$  21$  10.62$
|549>   Q  -1.3290  13.06$  20.4$  11.12$
|550>   Q  0.6645  20.92$  6.34$  12.8$
|551>   Q  0.6645  19.54$  6.59$  12.28$
|552>   Q  -1.3290  20.19$  6.12$  12.48$
|553>   Q  0.6645  9.43$  1.38$  11.39$
|554>   Q  0.6645  8.99$  2.4$  10.24$
|555>   Q  -1.3290  9.47$  2.1$  10.89$
|556>   Q  0.6645  22.1$  9.42$  5.59$
|557>   Q  0.6645  21.57$  7.94$  5.9$
|558>   Q  -1.3290  21.74$  8.76$  6.05$
|559>   Q  0.6645  15$  3.21$  5.25$
|560>   Q  0.6645  13.58$  3.66$  5.57$
|561>   Q  -1.3290  14.34$  3.35$  5.74$
|562>   Q  0.6645  16.93$  18.68$  6.47$
|563>   Q  0.6645  17.18$  18.09$  7.94$
|564>   Q  -1.3290  17.13$  18.72$  7.33$
|565>   Q  0.6645  12.3$  3.21$  21.17$
|566>   Q  0.6645  12.28$  4.06$  19.82$
|567>   Q  -1.3290  12.38$  3.34$  20.31$
|568>   Q  0.6645  18.01$  14.74$  5.76$
|569>   Q  0.6645  17.3$  13.41$  5.51$
|570>   Q  -1.3290  17.4$  14.14$  5.9$
|571>   Q  0.6645  7.37$  1.71$  14.98$
|572>   Q  0.6645  7.48$  2.41$  13.56$
|573>   Q  -1.3290  7.73$  1.93$  14.21$
|574>   Q  0.6645  2.25$  14.22$  15.17$
|575>   Q  0.6645  1.62$  12.9$  14.66$
|576>   Q  -1.3290  1.63$  13.71$  14.92$
|577>   Q  0.6645  15.01$  5.47$  5.62$
|578>   Q  0.6645  16.33$  6.16$  5.1$
|579>   Q  -1.3290  15.57$  5.77$  5.04$
|580>   Q  0.6645  10.49$  3.83$  6.84$
|581>   Q  0.6645  10.81$  5.39$  6.92$
|582>   Q  -1.3290  10.97$  4.54$  7$
|583>   Q  0.6645  17.21$  13.17$  10.37$
|584>   Q  0.6645  16.53$  11.85$  10.63$
|585>   Q  -1.3290  17.11$  12.43$  10.74$
|586>   Q  0.6645  10.89$  5.72$  17.41$
|587>   Q  0.6645  11.6$  4.39$  17.51$
|588>   Q  -1.3290  10.97$  4.92$  17.68$
|589>   Q  0.6645  4.41$  11.18$  4.69$
|590>   Q  0.6645  3.73$  12.08$  5.67$
|591>   Q  -1.3290  3.83$  11.7$  4.95$
|592>   Q  0.6645  1.29$  13.96$  10.72$
|593>   Q  0.6645  0.02$  13.48$  10.37$
|594>   Q  -1.3290  0.76$  13.35$  10.59$
|595>   Q  0.6645  5.36$  18.83$  14.66$
|596>   Q  0.6645  6.77$  18.23$  14.21$
|597>   Q  -1.3290  6.22$  18.85$  14.51$
|598>   Q  0.6645  12.21$  11.71$  19.88$
|599>   Q  0.6645  11.14$  10.68$  19.63$
|600>   Q  -1.3290  11.87$  11.07$  19.48$
|601>   Q  0.6645  15.1$  6.56$  18.01$
|602>   Q  0.6645  14.72$  5.99$  16.69$
|603>   Q  -1.3290  14.97$  6.61$  17.19$
|604>   Q  0.6645  17.54$  7.93$  10.53$
|605>   Q  0.6645  18.61$  6.96$  10.22$
|606>   Q  -1.3290  18.21$  7.48$  10.72$
|607>   Q  0.6645  10.56$  11.61$  3.57$
|608>   Q  0.6645  10.96$  13.04$  3.91$
|609>   Q  -1.3290  10.85$  12.37$  3.41$
|610>   Q  0.6645  2.03$  16.32$  10$
|611>   Q  0.6645  1.46$  15.95$  11.41$
|612>   Q  -1.3290  2.01$  15.92$  10.75$
|613>   Q  0.6645  9.41$  5.37$  10.67$
|614>   Q  0.6645  8.12$  4.95$  11.45$
|615>   Q  -1.3290  8.68$  5.49$  11.07$
|616>   Q  0.6645  3.49$  10.92$  10.56$
|617>   Q  0.6645  2.36$  10.71$  11.54$
|618>   Q  -1.3290  2.94$  10.46$  10.98$
|619>   Q  0.6645  4.81$  5.63$  13.76$
|620>   Q  0.6645  5.56$  5.02$  14.95$
|621>   Q  -1.3290  4.98$  5.01$  14.34$
|622>   Q  0.6645  6.15$  16.86$  11.06$
|623>   Q  0.6645  7.67$  16.49$  10.78$
|624>   Q  -1.3290  7.02$  16.99$  11.04$
|625>   Q  0.6645  8.97$  17.13$  3.46$
|626>   Q  0.6645  10.16$  16.63$  2.69$
|627>   Q  -1.3290  9.46$  16.55$  3.13$
|628>   Q  0.6645  4.45$  15.46$  14.84$
|629>   Q  0.6645  3.96$  16.29$  13.77$
|630>   Q  -1.3290  3.82$  15.76$  14.34$
|631>   Q  0.6645  19.02$  4.32$  6.72$
|632>   Q  0.6645  19.91$  4.82$  5.68$
|633>   Q  -1.3290  19.17$  4.59$  5.96$
|634>   Q  0.6645  6.79$  3.08$  8.8$
|635>   Q  0.6645  6.4$  1.79$  9.59$
|636>   Q  -1.3290  6.75$  2.59$  9.51$
|637>   Q  0.6645  14.98$  1.8$  16.3$
|638>   Q  0.6645  14.44$  1.56$  14.77$
|639>   Q  -1.3290  14.96$  1.84$  15.42$
|640>   Q  0.6645  9.21$  10.04$  19.12$
|641>   Q  0.6645  9.42$  11.45$  19.77$
|642>   Q  -1.3290  9.43$  10.59$  19.72$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.290000   10.450000   12.200000
  H      8.880000    9.520000   11.780000
  H      8.350000   11.010000   12.530000
  C      9.950000   11.380000   11.180000
  H      9.200000   11.730000   10.460000
  H     10.300000   12.310000   11.730000
  C     11.140000   10.740000   10.440000
  H     11.110000    9.670000   10.520000
  H     12.000000   11.070000   11.050000
  C     11.500000   11.090000    9.010000
  H     11.640000   12.150000    8.860000
  H     10.710000   10.690000    8.470000
  O     12.720000   10.380000    8.570000
  H     13.480000   10.580000    9.140000
  O     10.110000   10.140000   13.370000
  H     10.830000    9.540000   12.980000
  O      7.190000   12.510000   15.110000
  H      8.130000   12.780000   15.200000
  H      7.040000   12.180000   14.190000
  O      6.860000   10.460000   10.270000
  H      6.660000   10.300000    9.360000
  H      6.900000    9.600000   10.660000
  O      6.880000   13.160000    8.690000
  H      7.440000   13.520000    9.370000
  H      6.200000   12.820000    9.230000
  O     13.260000    8.180000    6.570000
  H     13.020000    8.940000    7.100000
  H     12.850000    8.290000    5.720000
  O      9.660000   14.590000   13.010000
  H      9.830000   13.850000   13.600000
  H      8.750000   14.800000   12.910000
  O      8.690000   14.870000   10.210000
  H      9.040000   15.310000    9.430000
  H      9.460000   14.750000   10.770000
  O      8.860000    9.080000   15.660000
  H      8.640000    9.630000   16.460000
  H      9.420000    9.490000   14.940000
  O     11.610000    8.200000    4.260000
  H     11.350000    7.290000    4.200000
  H     12.230000    8.160000    3.530000
  O      4.420000   12.290000    9.780000
  H      4.080000   12.910000   10.490000
  H      3.870000   12.420000    8.920000
  O     10.370000    7.140000    6.810000
  H      9.660000    7.620000    7.210000
  H     11.010000    7.700000    6.310000
  O      9.960000   12.410000   15.160000
  H     10.630000   12.550000   15.850000
  H     10.380000   11.710000   14.600000
  O      6.960000   12.510000   17.990000
  H      7.520000   13.320000   18.140000
  H      6.950000   12.470000   16.980000
  O      9.620000   16.000000   15.930000
  H      9.240000   16.070000   15.040000
  H     10.460000   16.480000   15.830000
  O     11.300000   13.300000    6.370000
  H     11.130000   14.220000    6.550000
  H     12.240000   13.080000    6.120000
  O     14.870000   11.150000   10.190000
  H     15.180000   11.470000    9.320000
  H     15.180000   10.220000   10.160000
  O     15.690000   11.360000    7.670000
  H     15.970000   10.640000    7.070000
  H     15.190000   11.830000    7.000000
  O      9.150000   10.920000    6.430000
  H      8.400000   11.540000    6.370000
  H      9.870000   11.510000    6.450000
  O      6.970000    7.890000   11.010000
  H      7.610000    7.150000   11.110000
  H      6.120000    7.570000   11.230000
  O     13.310000    7.100000   10.290000
  H     13.010000    6.530000    9.620000
  H     12.540000    7.320000   10.920000
  O      8.340000    8.800000    8.100000
  H      8.310000    8.640000    9.060000
  H      8.830000    9.650000    7.990000
  O      6.620000   15.040000    6.770000
  H      6.610000   14.370000    7.490000
  H      6.790000   14.520000    5.980000
  O     11.780000    8.190000   12.470000
  H     12.690000    8.280000   12.720000
  H     11.430000    7.470000   12.990000
  O     11.530000   15.390000    9.790000
  H     12.330000   14.760000    9.900000
  H     11.420000   15.430000    8.780000
  O      5.830000   14.930000   15.570000
  H      6.200000   14.080000   15.220000
  H      6.100000   14.780000   16.480000
  O     16.090000    8.840000    6.430000
  H     16.380000    8.710000    5.520000
  H     15.170000    8.740000    6.360000
  O      6.140000   11.930000   12.540000
  H      5.250000   12.290000   12.460000
  H      6.320000   11.300000   11.830000
  O     12.180000   16.090000   13.920000
  H     11.920000   16.870000   13.360000
  H     11.620000   15.390000   13.560000
  O      8.120000   17.310000   13.620000
  H      9.000000   17.750000   13.560000
  H      7.780000   17.140000   12.730000
  O     15.730000    8.450000    9.590000
  H     14.860000    8.070000    9.670000
  H     15.970000    8.560000    8.680000
  O     13.800000    5.840000    7.750000
  H     13.570000    6.640000    7.350000
  H     13.020000    5.250000    7.560000
  Q      6.910000   15.320000    2.820000
  Q      6.760000   16.720000    2.180000
  Q      6.640000   15.880000    2.250000
  Q      7.640000   18.610000    9.860000
  Q      7.530000   18.890000    8.360000
  Q      7.630000   19.120000    9.170000
  Q      8.590000    2.380000    7.120000
  Q      7.460000    3.220000    6.450000
  Q      8.180000    3.090000    6.860000
  Q     20.570000    9.950000   10.650000
  Q     20.120000    8.770000   11.460000
  Q     20.230000    9.570000   11.320000
  Q      7.520000   19.150000   16.220000
  Q      8.530000   18.010000   16.480000
  Q      8.220000   18.770000   16.540000
  Q     11.880000    7.980000   20.400000
  Q     11.030000    6.780000   20.850000
  Q     11.570000    7.410000   20.950000
  Q     10.800000   18.760000   12.300000
  Q     10.810000   18.870000   13.900000
  Q     10.480000   18.900000   13.110000
  Q     18.430000    7.120000   14.730000
  Q     18.210000    8.430000   14.070000
  Q     18.640000    7.900000   14.550000
  Q     11.200000    4.730000    8.940000
  Q     11.840000    4.370000   10.350000
  Q     11.460000    4.880000    9.750000
  Q     11.310000    7.680000   17.560000
  Q     10.060000    7.820000   16.590000
  Q     10.760000    7.450000   16.910000
  Q     20.060000   15.020000    5.700000
  Q     19.900000   15.360000    4.230000
  Q     19.730000   15.420000    5.070000
  Q     15.670000    9.380000   19.780000
  Q     14.920000    8.850000   21.100000
  Q     15.320000    9.410000   20.590000
  Q      8.950000    9.190000   -0.440000
  Q      8.630000    8.360000    0.860000
  Q      8.460000    8.740000    0.090000
  Q      6.550000    7.160000   19.520000
  Q      7.540000    7.450000   20.720000
  Q      7.140000    6.980000   20.150000
  Q      5.970000   12.140000   20.900000
  Q      5.830000   12.420000   19.420000
  Q      5.650000   12.580000   20.260000
  Q     10.250000   16.560000    6.980000
  Q     11.750000   16.510000    6.530000
  Q     10.990000   16.180000    6.810000
  Q      8.570000   15.000000    4.280000
  Q      7.950000   13.780000    3.710000
  Q      8.000000   14.400000    4.260000
  Q     10.850000   12.550000   -0.100000
  Q     11.260000   12.230000    1.320000
  Q     11.290000   12.140000    0.490000
  Q     19.880000   14.450000    8.970000
  Q     19.820000   12.920000    9.050000
  Q     20.190000   13.670000    9.080000
  Q     14.980000    3.870000   15.640000
  Q     14.070000    4.660000   14.520000
  Q     14.620000    4.540000   15.220000
  Q     14.570000   14.410000   18.650000
  Q     14.370000   13.390000   19.700000
  Q     14.430000   13.660000   18.930000
  Q      3.830000    9.810000   14.380000
  Q      5.130000   10.190000   13.470000
  Q      4.500000    9.710000   13.810000
  Q      3.290000    2.220000    7.370000
  Q      3.930000    3.540000    7.760000
  Q      3.300000    3.040000    7.470000
  Q     13.830000   16.190000   13.070000
  Q     15.240000   15.420000   13.060000
  Q     14.630000   15.980000   12.800000
  Q     11.510000   15.340000   21.440000
  Q     12.880000   15.060000   20.800000
  Q     12.040000   15.100000   20.820000
  Q     21.220000   11.640000   15.530000
  Q     21.030000   10.250000   15.090000
  Q     21.410000   10.980000   15.100000
  Q      2.890000   12.730000   12.930000
  Q      3.800000   14.050000   12.900000
  Q      3.540000   13.270000   12.670000
  Q     19.800000    8.730000    6.920000
  Q     18.340000    8.250000    6.790000
  Q     19.010000    8.560000    7.190000
  Q      7.060000   20.450000   13.150000
  Q      7.410000   22.030000   12.860000
  Q      6.940000   21.300000   12.920000
  Q      1.960000   12.870000    7.280000
  Q      2.260000   11.380000    7.370000
  Q      2.460000   12.220000    7.390000
  Q     11.990000   17.080000   10.710000
  Q     12.530000   18.440000   11.260000
  Q     12.100000   17.690000   11.310000
  Q      3.860000   16.880000    7.080000
  Q      4.930000   15.920000    6.380000
  Q      4.220000   16.440000    6.420000
  Q     17.510000    4.830000   14.330000
  Q     19.070000    4.970000   14.630000
  Q     18.200000    5.010000   14.830000
  Q      9.630000    5.970000   12.910000
  Q      9.940000    5.190000   14.340000
  Q     10.130000    5.650000   13.590000
  Q      0.880000    5.990000   13.930000
  Q      1.080000    7.270000   13.080000
  Q      0.660000    6.720000   13.540000
  Q      4.000000   13.500000   19.300000
  Q      3.450000   14.920000   18.880000
  Q      3.390000   14.100000   19.160000
  Q     19.270000    4.330000   11.530000
  Q     17.960000    3.440000   11.140000
  Q     18.790000    3.630000   11.430000
  Q     15.950000   14.500000   15.070000
  Q     16.810000   13.720000   14.290000
  Q     16.310000   14.360000   14.380000
  Q     14.830000   16.060000   16.320000
  Q     16.010000   16.100000   17.360000
  Q     15.530000   15.750000   16.750000
  Q     13.210000   12.340000   21.860000
  Q     14.270000   11.440000   21.280000
  Q     13.920000   12.170000   21.440000
  Q      3.390000    2.390000   16.070000
  Q      4.290000    3.230000   15.170000
  Q      4.030000    2.520000   15.510000
  Q      7.450000   10.630000   18.020000
  Q      7.250000    9.160000   18.540000
  Q      7.630000    9.790000   18.100000
  Q      4.530000    5.230000   11.520000
  Q      4.020000    6.800000   11.720000
  Q      4.590000    6.150000   11.610000
  Q     14.520000    6.260000   11.200000
  Q     15.380000    5.210000   12.010000
  Q     15.230000    5.980000   11.640000
  Q     17.150000   17.250000   10.290000
  Q     18.260000   16.940000    9.280000
  Q     17.450000   16.980000    9.550000
  Q      7.650000   16.150000    7.310000
  Q      8.570000   17.450000    7.140000
  Q      8.300000   16.700000    7.480000
  Q     20.600000   11.130000    3.720000
  Q     19.500000   11.300000    2.620000
  Q     19.910000   10.940000    3.270000
  Q      5.790000    8.920000   14.840000
  Q      7.130000    8.770000   15.500000
  Q      6.270000    8.780000   15.480000
  Q      9.860000    3.370000    2.080000
  Q      9.080000    4.280000    3.120000
  Q      9.230000    3.610000    2.610000
  Q      7.530000    5.140000    6.470000
  Q      6.850000    6.210000    5.630000
  Q      6.920000    5.490000    6.040000
  Q      6.710000    3.300000   11.470000
  Q      6.140000    4.240000   12.500000
  Q      6.750000    3.800000   12.170000
  Q      0.780000   11.440000   13.420000
  Q      0.990000   12.380000   12.280000
  Q      1.250000   11.880000   12.880000
  Q      7.830000   20.020000    6.920000
  Q      6.590000   20.660000    7.460000
  Q      7.000000   20.200000    6.910000
  Q     15.500000   12.340000   17.450000
  Q     16.340000   12.060000   16.210000
  Q     15.720000   11.930000   16.750000
  Q     20.290000   17.310000    8.260000
  Q     20.430000   16.800000    9.720000
  Q     20.090000   16.810000    8.920000
  Q     12.270000   14.000000   17.930000
  Q     11.760000   15.120000   18.990000
  Q     11.790000   14.630000   18.250000
  Q     14.570000    4.360000    2.680000
  Q     14.310000    4.220000    1.230000
  Q     14.100000    4.440000    2.020000
  Q     16.510000    6.250000    9.770000
  Q     15.680000    5.600000    8.520000
  Q     16.350000    5.740000    9.060000
  Q      8.890000    5.610000   20.510000
  Q     10.060000    5.240000   19.490000
  Q      9.670000    5.330000   20.290000
  Q      5.860000    4.470000   17.660000
  Q      6.680000    3.760000   18.730000
  Q      5.980000    3.910000   18.280000
  Q     12.050000    5.270000   13.380000
  Q     12.690000    3.960000   12.860000
  Q     12.630000    4.650000   13.340000
  Q      5.650000    4.970000    7.710000
  Q      5.550000    5.700000    9.020000
  Q      5.350000    5.080000    8.480000
  Q     16.820000   15.120000    9.050000
  Q     17.220000   14.050000    8.050000
  Q     17.070000   14.360000    8.820000
  Q      4.440000    6.940000    3.430000
  Q      2.840000    6.720000    3.530000
  Q      3.690000    6.750000    3.820000
  Q     20.670000   11.110000    8.690000
  Q     21.920000   11.560000    9.430000
  Q     21.430000   11.000000    9.040000
  Q      8.450000   15.340000   17.180000
  Q      7.870000   15.950000   18.400000
  Q      7.990000   15.320000   17.850000
  Q     14.480000   20.340000   14.130000
  Q     13.050000   20.180000   14.720000
  Q     13.650000   20.380000   14.110000
  Q     13.100000    0.230000   13.500000
  Q     12.500000    1.290000   12.540000
  Q     12.880000    1.010000   13.260000
  Q      3.620000   16.750000   11.750000
  Q      4.400000   18.060000   11.770000
  Q      4.280000   17.230000   11.950000
  Q      1.140000   17.440000   15.480000
  Q      2.330000   16.390000   15.550000
  Q      1.760000   16.980000   15.850000
  Q      3.520000    7.480000    5.700000
  Q      3.130000    8.330000    6.890000
  Q      3.570000    7.760000    6.500000
  Q     18.280000    5.640000    8.790000
  Q     19.560000    6.480000    8.440000
  Q     19.080000    5.840000    8.770000
  Q      9.230000   19.110000    5.580000
  Q     10.250000   18.990000    6.870000
  Q      9.500000   18.960000    6.400000
  Q      9.230000   10.290000    4.800000
  Q     10.350000    9.620000    3.890000
  Q      9.610000   10.060000    4.040000
  Q     15.760000    8.570000   17.530000
  Q     15.790000   10.040000   17.580000
  Q     15.900000    9.270000   17.900000
  Q      7.450000    7.860000    2.830000
  Q      8.570000    8.840000    3.100000
  Q      8.250000    8.090000    2.820000
  Q      8.430000   11.720000    2.860000
  Q      7.000000   11.470000    3.470000
  Q      7.630000   11.910000    3.060000
  Q      2.460000    9.550000    9.380000
  Q      1.050000    9.540000    8.670000
  Q      1.910000    9.410000    8.750000
  Q     14.790000   15.050000    3.890000
  Q     15.730000   15.260000    5.030000
  Q     14.990000   15.270000    4.670000
  Q     18.460000   14.010000    1.940000
  Q     17.210000   13.480000    1.270000
  Q     17.690000   13.650000    1.930000
  Q      7.310000   10.440000    0.040000
  Q      6.960000   11.320000    1.220000
  Q      6.810000   10.960000    0.480000
  Q      7.050000    8.210000    6.760000
  Q      5.680000    7.990000    6.410000
  Q      6.450000    8.180000    6.230000
  Q     13.670000   12.230000    4.810000
  Q     14.070000   13.620000    5.350000
  Q     13.850000   12.810000    5.400000
  Q     12.830000   17.800000   17.820000
  Q     12.080000   18.080000   19.100000
  Q     12.740000   18.030000   18.630000
  Q     12.790000    5.300000    3.600000
  Q     11.580000    5.090000    4.410000
  Q     12.390000    5.250000    4.290000
  Q     18.840000   11.420000   18.510000
  Q     18.280000   11.740000   17.210000
  Q     18.690000   11.930000   17.870000
  Q      4.500000    7.640000   18.230000
  Q      5.630000    8.370000   17.410000
  Q      5.300000    7.980000   18.090000
  Q     14.290000    6.220000   20.530000
  Q     15.420000    5.400000   19.790000
  Q     14.700000    5.920000   19.870000
  Q     16.440000    9.610000   12.870000
  Q     17.810000    9.890000   12.260000
  Q     17.260000    9.860000   12.900000
  Q      2.570000   11.000000   16.360000
  Q      1.540000   10.550000   15.370000
  Q      2.330000   10.720000   15.600000
  Q      9.690000    4.440000   16.420000
  Q      8.920000    3.620000   15.400000
  Q      9.080000    4.310000   15.840000
  Q      4.890000    9.930000   18.280000
  Q      5.120000   10.410000   16.890000
  Q      4.760000   10.470000   17.630000
  Q     18.570000   12.260000   14.800000
  Q     17.480000   11.320000   14.360000
  Q     17.810000   11.930000   14.860000
  Q      5.710000    6.630000    1.540000
  Q      5.290000    8.170000    1.860000
  Q      5.620000    7.380000    2.020000
  Q     13.750000   16.800000    5.280000
  Q     13.590000   18.370000    5.470000
  Q     13.430000   17.520000    5.620000
  Q     14.860000   14.960000    1.440000
  Q     13.920000   13.800000    1.860000
  Q     14.210000   14.610000    1.850000
  Q     12.900000   22.120000    7.380000
  Q     12.040000   20.930000    7.940000
  Q     12.270000   21.750000    7.780000
  Q     13.630000   11.960000   16.340000
  Q     12.580000   11.470000   17.330000
  Q     12.880000   11.710000   16.580000
  Q     14.280000   14.990000   10.940000
  Q     14.580000   13.630000   10.280000
  Q     14.160000   14.350000   10.380000
  Q      4.160000    3.680000   10.260000
  Q      3.430000    2.920000   11.390000
  Q      4.030000    3.400000   11.040000
  Q      2.930000    6.640000    8.160000
  Q      2.020000    7.660000    8.690000
  Q      2.290000    6.900000    8.640000
  Q     19.700000   11.600000   12.810000
  Q     19.050000   12.680000   12.110000
  Q     19.540000   12.370000   12.670000
  Q     21.430000   13.780000    7.470000
  Q     22.230000   14.580000    6.360000
  Q     21.790000   13.910000    6.710000
  Q     16.500000   17.180000   12.590000
  Q     16.460000   18.390000   11.540000
  Q     16.810000   17.840000   12.100000
  Q     15.560000    6.460000    0.410000
  Q     14.660000    7.380000    1.330000
  Q     15.010000    7.090000    0.600000
  Q     11.450000   19.420000    9.250000
  Q     12.400000   18.330000    8.680000
  Q     11.730000   18.870000    8.650000
  Q      7.370000    5.460000   16.150000
  Q      6.420000    6.670000   16.020000
  Q      6.620000    5.850000   16.180000
  Q     16.050000    2.350000    9.030000
  Q     16.470000    3.730000    9.440000
  Q     16.560000    2.920000    9.430000
  Q     10.980000    0.170000   16.350000
  Q     11.540000    1.010000   15.190000
  Q     11.360000    0.820000   15.970000
  Q      6.060000    9.510000    4.500000
  Q      5.180000    9.910000    3.290000
  Q      5.680000   10.040000    3.970000
  Q      9.410000   14.140000   20.420000
  Q     10.450000   13.520000   19.530000
  Q      9.800000   13.510000   20.060000
  Q      9.610000   22.410000   13.450000
  Q      9.640000   20.920000   13.240000
  Q      9.680000   21.700000   13.000000
  Q     14.570000    8.720000   13.780000
  Q     14.820000    7.930000   12.450000
  Q     14.700000    8.640000   12.940000
  Q     12.610000    9.390000   18.790000
  Q     13.600000    8.120000   18.550000
  Q     12.850000    8.540000   18.720000
  Q     14.690000   10.620000    3.030000
  Q     13.260000   10.650000    2.250000
  Q     13.950000   10.970000    2.690000
  Q     14.570000    2.230000    7.260000
  Q     14.900000    0.760000    7.720000
  Q     14.680000    1.590000    7.820000
  Q     15.620000   20.130000    7.650000
  Q     14.640000   20.380000    6.540000
  Q     14.980000   20.540000    7.290000
  Q     12.730000    2.200000   10.750000
  Q     11.270000    2.520000   11.140000
  Q     12.100000    2.670000   11.140000
  Q     17.620000    6.780000   17.030000
  Q     17.630000    7.950000   18.100000
  Q     17.830000    7.180000   17.790000
  Q      2.230000   12.310000   18.500000
  Q      3.020000   11.090000   18.320000
  Q      2.330000   11.500000   18.470000
  Q     14.350000   17.070000    7.820000
  Q     13.750000   16.040000    8.780000
  Q     14.040000   16.820000    8.550000
  Q     12.060000   17.430000    1.420000
  Q     12.270000   15.940000    1.990000
  Q     11.880000   16.590000    1.590000
  Q     21.570000   14.410000   14.270000
  Q     20.350000   13.990000   13.300000
  Q     20.850000   14.530000   13.800000
  Q      9.350000   19.980000    9.920000
  Q      9.880000   20.870000   11.100000
  Q      9.940000   20.430000   10.340000
  Q      2.450000    8.490000   11.470000
  Q      2.300000    7.210000   10.640000
  Q      2.320000    7.640000   11.340000
  Q     12.630000   16.290000   15.390000
  Q     12.440000   15.700000   16.780000
  Q     12.720000   16.280000   16.230000
  Q     18.000000   11.750000    8.560000
  Q     18.760000   10.440000    8.260000
  Q     18.680000   11.260000    8.410000
  Q      9.430000    6.610000    3.640000
  Q      9.580000    6.240000    5.120000
  Q      9.620000    6.110000    4.280000
  Q     12.370000   18.180000   15.370000
  Q     11.510000   19.380000   16.050000
  Q     11.810000   18.860000   15.420000
  Q     18.250000   11.580000    4.310000
  Q     17.470000   12.530000    3.420000
  Q     17.590000   12.070000    4.120000
  Q     16.220000    2.690000   12.310000
  Q     15.930000    3.070000   13.670000
  Q     16.190000    3.250000   12.940000
  Q     13.730000    8.300000   16.010000
  Q     13.660000    9.820000   15.810000
  Q     13.910000    9.040000   15.600000
  Q     16.760000   10.330000    3.780000
  Q     16.920000    9.450000    2.550000
  Q     16.520000    9.700000    3.240000
  Q     14.930000   19.420000   10.570000
  Q     15.300000   18.390000    9.710000
  Q     15.490000   19.030000   10.130000
  Q     11.540000    9.890000    0.900000
  Q     12.230000    8.550000    1.010000
  Q     11.980000    9.300000    1.310000
  Q     12.240000    2.540000   16.740000
  Q     13.170000    3.680000   16.140000
  Q     12.780000    3.250000   16.750000
  Q     18.030000    7.350000    3.900000
  Q     18.380000    6.340000    4.980000
  Q     17.960000    6.960000    4.630000
  Q     14.650000    6.940000    3.980000
  Q     15.110000    8.280000    3.350000
  Q     14.660000    7.580000    3.400000
  Q     13.150000   20.570000   11.870000
  Q     13.270000   21.000000   10.620000
  Q     13.060000   20.400000   11.120000
  Q     20.920000    6.340000   12.800000
  Q     19.540000    6.590000   12.280000
  Q     20.190000    6.120000   12.480000
  Q      9.430000    1.380000   11.390000
  Q      8.990000    2.400000   10.240000
  Q      9.470000    2.100000   10.890000
  Q     22.100000    9.420000    5.590000
  Q     21.570000    7.940000    5.900000
  Q     21.740000    8.760000    6.050000
  Q     15.000000    3.210000    5.250000
  Q     13.580000    3.660000    5.570000
  Q     14.340000    3.350000    5.740000
  Q     16.930000   18.680000    6.470000
  Q     17.180000   18.090000    7.940000
  Q     17.130000   18.720000    7.330000
  Q     12.300000    3.210000   21.170000
  Q     12.280000    4.060000   19.820000
  Q     12.380000    3.340000   20.310000
  Q     18.010000   14.740000    5.760000
  Q     17.300000   13.410000    5.510000
  Q     17.400000   14.140000    5.900000
  Q      7.370000    1.710000   14.980000
  Q      7.480000    2.410000   13.560000
  Q      7.730000    1.930000   14.210000
  Q      2.250000   14.220000   15.170000
  Q      1.620000   12.900000   14.660000
  Q      1.630000   13.710000   14.920000
  Q     15.010000    5.470000    5.620000
  Q     16.330000    6.160000    5.100000
  Q     15.570000    5.770000    5.040000
  Q     10.490000    3.830000    6.840000
  Q     10.810000    5.390000    6.920000
  Q     10.970000    4.540000    7.000000
  Q     17.210000   13.170000   10.370000
  Q     16.530000   11.850000   10.630000
  Q     17.110000   12.430000   10.740000
  Q     10.890000    5.720000   17.410000
  Q     11.600000    4.390000   17.510000
  Q     10.970000    4.920000   17.680000
  Q      4.410000   11.180000    4.690000
  Q      3.730000   12.080000    5.670000
  Q      3.830000   11.700000    4.950000
  Q      1.290000   13.960000   10.720000
  Q      0.020000   13.480000   10.370000
  Q      0.760000   13.350000   10.590000
  Q      5.360000   18.830000   14.660000
  Q      6.770000   18.230000   14.210000
  Q      6.220000   18.850000   14.510000
  Q     12.210000   11.710000   19.880000
  Q     11.140000   10.680000   19.630000
  Q     11.870000   11.070000   19.480000
  Q     15.100000    6.560000   18.010000
  Q     14.720000    5.990000   16.690000
  Q     14.970000    6.610000   17.190000
  Q     17.540000    7.930000   10.530000
  Q     18.610000    6.960000   10.220000
  Q     18.210000    7.480000   10.720000
  Q     10.560000   11.610000    3.570000
  Q     10.960000   13.040000    3.910000
  Q     10.850000   12.370000    3.410000
  Q      2.030000   16.320000   10.000000
  Q      1.460000   15.950000   11.410000
  Q      2.010000   15.920000   10.750000
  Q      9.410000    5.370000   10.670000
  Q      8.120000    4.950000   11.450000
  Q      8.680000    5.490000   11.070000
  Q      3.490000   10.920000   10.560000
  Q      2.360000   10.710000   11.540000
  Q      2.940000   10.460000   10.980000
  Q      4.810000    5.630000   13.760000
  Q      5.560000    5.020000   14.950000
  Q      4.980000    5.010000   14.340000
  Q      6.150000   16.860000   11.060000
  Q      7.670000   16.490000   10.780000
  Q      7.020000   16.990000   11.040000
  Q      8.970000   17.130000    3.460000
  Q     10.160000   16.630000    2.690000
  Q      9.460000   16.550000    3.130000
  Q      4.450000   15.460000   14.840000
  Q      3.960000   16.290000   13.770000
  Q      3.820000   15.760000   14.340000
  Q     19.020000    4.320000    6.720000
  Q     19.910000    4.820000    5.680000
  Q     19.170000    4.590000    5.960000
  Q      6.790000    3.080000    8.800000
  Q      6.400000    1.790000    9.590000
  Q      6.750000    2.590000    9.510000
  Q     14.980000    1.800000   16.300000
  Q     14.440000    1.560000   14.770000
  Q     14.960000    1.840000   15.420000
  Q      9.210000   10.040000   19.120000
  Q      9.420000   11.450000   19.770000
  Q      9.430000   10.590000   19.720000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.555556   19.747638   23.054659
   1 H     1.0000    0     1.008   16.780768   17.990193   22.260974
   2 H     1.0000    0     1.008   15.779213   20.805885   23.678268
   3 C     6.0000    0    12.011   18.802775   21.505083   21.127138
   4 H     1.0000    0     1.008   17.385480   22.166488   19.766535
   5 H     1.0000    0     1.008   19.464179   23.262529   22.166488
   6 C     6.0000    0    12.011   21.051549   20.295659   19.728741
   7 H     1.0000    0     1.008   20.994857   18.273652   19.879919
   8 H     1.0000    0     1.008   22.676714   20.919268   20.881474
   9 C     6.0000    0    12.011   21.731851   20.957063   17.026432
  10 H     1.0000    0     1.008   21.996412   22.960173   16.742974
  11 H     1.0000    0     1.008   20.238967   20.201172   16.005980
  12 O     8.0000    0    15.999   24.037316   19.615357   16.194953
  13 H     1.0000    0     1.008   25.473508   19.993302   17.272097
  14 O     8.0000    0    15.999   19.105131   19.161823   25.265638
  15 H     1.0000    0     1.008   20.465734   18.027987   24.528645
  16 O     8.0000    0    15.999   13.587131   23.640474   28.553762
  17 H     1.0000    0     1.008   15.363473   24.150700   28.723837
  18 H     1.0000    0     1.008   13.303672   23.016864   26.815214
  19 O     8.0000    0    15.999   12.963521   19.766535   19.407487
  20 H     1.0000    0     1.008   12.585576   19.464179   17.687837
  21 H     1.0000    0     1.008   13.039110   18.141371   20.144481
  22 O     8.0000    0    15.999   13.001316   24.868796   16.421720
  23 H     1.0000    0     1.008   14.059562   25.549097   17.706734
  24 H     1.0000    0     1.008   11.716302   24.226289   17.442172
  25 O     8.0000    0    15.999   25.057769   15.457960   12.415501
  26 H     1.0000    0     1.008   24.604234   16.894152   13.417056
  27 H     1.0000    0     1.008   24.282981   15.665830   10.809233
  28 O     8.0000    0    15.999   18.254754   27.571104   24.585337
  29 H     1.0000    0     1.008   18.576008   26.172707   25.700275
  30 H     1.0000    0     1.008   16.535104   27.967947   24.396364
  31 O     8.0000    0    15.999   16.421720   28.100228   19.294104
  32 H     1.0000    0     1.008   17.083124   28.931707   17.820117
  33 H     1.0000    0     1.008   17.876809   27.873460   20.352350
  34 O     8.0000    0    15.999   16.742974   17.158713   29.593111
  35 H     1.0000    0     1.008   16.327234   18.198063   31.104892
  36 H     1.0000    0     1.008   17.801220   17.933501   28.232508
  37 O     8.0000    0    15.999   21.939720   15.495754    8.050233
  38 H     1.0000    0     1.008   21.448392   13.776104    7.936850
  39 H     1.0000    0     1.008   23.111351   15.420165    6.670733
  40 O     8.0000    0    15.999    8.352590   23.224734   18.481522
  41 H     1.0000    0     1.008    7.710083   24.396364   19.823227
  42 H     1.0000    0     1.008    7.313240   23.470399   16.856357
  43 O     8.0000    0    15.999   19.596460   13.492645   12.869035
  44 H     1.0000    0     1.008   18.254754   14.399713   13.624925
  45 H     1.0000    0     1.008   20.805885   14.550891   11.924172
  46 O     8.0000    0    15.999   18.821672   23.451501   28.648248
  47 H     1.0000    0     1.008   20.087789   23.716063   29.952159
  48 H     1.0000    0     1.008   19.615357   22.128693   27.590002
  49 O     8.0000    0    15.999   13.152494   23.640474   33.996173
  50 H     1.0000    0     1.008   14.210741   25.171152   34.279632
  51 H     1.0000    0     1.008   13.133597   23.564885   32.087550
  52 O     8.0000    0    15.999   18.179165   30.235618   30.103337
  53 H     1.0000    0     1.008   17.461069   30.367899   28.421481
  54 H     1.0000    0     1.008   19.766535   31.142687   29.914365
  55 O     8.0000    0    15.999   21.353905   25.133358   12.037555
  56 H     1.0000    0     1.008   21.032652   26.871906   12.377706
  57 H     1.0000    0     1.008   23.130248   24.717618   11.565124
  58 O     8.0000    0    15.999   28.100228   21.070446   19.256309
  59 H     1.0000    0     1.008   28.686043   21.675159   17.612248
  60 H     1.0000    0     1.008   28.686043   19.313001   19.199618
  61 O     8.0000    0    15.999   29.649803   21.467289   14.494199
  62 H     1.0000    0     1.008   30.178926   20.106686   13.360364
  63 H     1.0000    0     1.008   28.704940   22.355460   13.228083
  64 O     8.0000    0    15.999   17.290994   20.635809   12.150939
  65 H     1.0000    0     1.008   15.873700   21.807440   12.037555
  66 H     1.0000    0     1.008   18.651597   21.750748   12.188734
  67 O     8.0000    0    15.999   13.171391   14.909939   20.805885
  68 H     1.0000    0     1.008   14.380816   13.511542   20.994857
  69 H     1.0000    0     1.008   11.565124   14.305227   21.221624
  70 O     8.0000    0    15.999   25.152255   13.417056   19.445282
  71 H     1.0000    0     1.008   24.585337   12.339912   18.179165
  72 H     1.0000    0     1.008   23.697166   13.832795   20.635809
  73 O     8.0000    0    15.999   15.760316   16.629590   15.306782
  74 H     1.0000    0     1.008   15.703624   16.327234   17.120919
  75 H     1.0000    0     1.008   16.686282   18.235857   15.098912
  76 O     8.0000    0    15.999   12.509987   28.421481   12.793446
  77 H     1.0000    0     1.008   12.491090   27.155365   14.154049
  78 H     1.0000    0     1.008   12.831240   27.438823   11.300562
  79 O     8.0000    0    15.999   22.260974   15.476857   23.564885
  80 H     1.0000    0     1.008   23.980625   15.646932   24.037316
  81 H     1.0000    0     1.008   21.599570   14.116254   24.547542
  82 O     8.0000    0    15.999   21.788542   29.082885   18.500419
  83 H     1.0000    0     1.008   23.300323   27.892358   18.708289
  84 H     1.0000    0     1.008   21.580672   29.158474   16.591795
  85 O     8.0000    0    15.999   11.017103   28.213611   29.423036
  86 H     1.0000    0     1.008   11.716302   26.607344   28.761632
  87 H     1.0000    0     1.008   11.527329   27.930152   31.142687
  88 O     8.0000    0    15.999   30.405693   16.705179   12.150939
  89 H     1.0000    0     1.008   30.953714   16.459515   10.431288
  90 H     1.0000    0     1.008   28.667145   16.516206   12.018658
  91 O     8.0000    0    15.999   11.602918   22.544433   23.697166
  92 H     1.0000    0     1.008    9.921062   23.224734   23.545988
  93 H     1.0000    0     1.008   11.943069   21.353905   22.355460
  94 O     8.0000    0    15.999   23.016864   30.405693   26.304988
  95 H     1.0000    0     1.008   22.525536   31.879680   25.246741
  96 H     1.0000    0     1.008   21.958618   29.082885   25.624686
  97 O     8.0000    0    15.999   15.344576   32.711159   25.738070
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  99 H     1.0000    0     1.008   14.702069   32.389906   24.056214
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 500 Q     0.6645    0     0.000   25.813659   18.557111   29.876570
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 503 Q     0.6645    0     0.000   31.974166   17.857912    4.818802
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 505 Q     0.6645    0     0.000   28.213611   36.698482   19.974405
 506 Q     0.6645    0     0.000   28.912810   34.752064   18.349241
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 508 Q     0.6645    0     0.000   21.807440   18.689391    1.700754
 509 Q     0.6645    0     0.000   23.111351   16.157158    1.908623
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 511 Q     0.6645    0     0.000   23.130248    4.799904   31.634015
 512 Q     0.6645    0     0.000   24.887693    6.954192   30.500180
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 514 Q     0.6645    0     0.000   34.071762   13.889487    7.369932
 515 Q     0.6645    0     0.000   34.733166   11.980864    9.410836
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 517 Q     0.6645    0     0.000   27.684488   13.114699    7.521110
 518 Q     0.6645    0     0.000   28.553762   15.646932    6.330583
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 520 Q     0.6645    0     0.000   24.849899   38.871667   22.431049
 521 Q     0.6645    0     0.000   25.076666   39.684249   20.068892
 522 Q    -1.3290    0     0.000   24.679823   38.550413   21.013755
 523 Q     0.6645    0     0.000   39.533071   11.980864   24.188495
 524 Q     0.6645    0     0.000   36.925249   12.453295   23.205837
 525 Q    -1.3290    0     0.000   38.153571   11.565124   23.583782
 526 Q     0.6645    0     0.000   17.820117    2.607822   21.523981
 527 Q     0.6645    0     0.000   16.988638    4.535343   19.350796
 528 Q    -1.3290    0     0.000   17.895706    3.968425   20.579118
 529 Q     0.6645    0     0.000   41.762948   17.801220   10.563569
 530 Q     0.6645    0     0.000   40.761393   15.004426   11.149384
 531 Q    -1.3290    0     0.000   41.082646   16.554001   11.432843
 532 Q     0.6645    0     0.000   28.345892    6.066021    9.921062
 533 Q     0.6645    0     0.000   25.662481    6.916398   10.525775
 534 Q    -1.3290    0     0.000   27.098673    6.330583   10.847028
 535 Q     0.6645    0     0.000   31.993063   35.300084   12.226528
 536 Q     0.6645    0     0.000   32.465495   34.185146   15.004426
 537 Q    -1.3290    0     0.000   32.371009   35.375673   13.851693
 538 Q     0.6645    0     0.000   23.243631    6.066021   40.005502
 539 Q     0.6645    0     0.000   23.205837    7.672288   37.454372
 540 Q    -1.3290    0     0.000   23.394810    6.311685   38.380338
 541 Q     0.6645    0     0.000   34.033968   27.854563   10.884823
 542 Q     0.6645    0     0.000   32.692262   25.341227   10.412391
 543 Q    -1.3290    0     0.000   32.881235   26.720728   11.149384
 544 Q     0.6645    0     0.000   13.927282    3.231432   28.308097
 545 Q     0.6645    0     0.000   14.135151    4.554240   25.624686
 546 Q    -1.3290    0     0.000   14.607583    3.647171   26.853008
 547 Q     0.6645    0     0.000    4.251884   26.871906   28.667145
 548 Q     0.6645    0     0.000    3.061356   24.377467   27.703385
 549 Q    -1.3290    0     0.000    3.080254   25.908145   28.194714
 550 Q     0.6645    0     0.000   28.364789   10.336802   10.620261
 551 Q     0.6645    0     0.000   30.859228   11.640713    9.637603
 552 Q    -1.3290    0     0.000   29.423036   10.903720    9.524220
 553 Q     0.6645    0     0.000   19.823227    7.237651   12.925727
 554 Q     0.6645    0     0.000   20.427940   10.185624   13.076905
 555 Q    -1.3290    0     0.000   20.730296    8.579357   13.228083
 556 Q     0.6645    0     0.000   32.522187   24.887693   19.596460
 557 Q     0.6645    0     0.000   31.237173   22.393255   20.087789
 558 Q    -1.3290    0     0.000   32.333214   23.489296   20.295659
 559 Q     0.6645    0     0.000   20.579118   10.809233   32.900132
 560 Q     0.6645    0     0.000   21.920823    8.295898   33.089105
 561 Q    -1.3290    0     0.000   20.730296    9.297453   33.410358
 562 Q     0.6645    0     0.000    8.333692   21.127138    8.862816
 563 Q     0.6645    0     0.000    7.048678   22.827892   10.714747
 564 Q    -1.3290    0     0.000    7.237651   22.109796    9.354144
 565 Q     0.6645    0     0.000    2.437747   26.380577   20.257864
 566 Q     0.6645    0     0.000    0.037795   25.473508   19.596460
 567 Q    -1.3290    0     0.000    1.436192   25.227844   20.012200
 568 Q     0.6645    0     0.000   10.128932   35.583543   27.703385
 569 Q     0.6645    0     0.000   12.793446   34.449707   26.853008
 570 Q    -1.3290    0     0.000   11.754097   35.621338   27.419926
 571 Q     0.6645    0     0.000   23.073556   22.128693   37.567756
 572 Q     0.6645    0     0.000   21.051549   20.182275   37.095324
 573 Q    -1.3290    0     0.000   22.431049   20.919268   36.811865
 574 Q     0.6645    0     0.000   28.534865   12.396603   34.033968
 575 Q     0.6645    0     0.000   27.816769   11.319460   31.539529
 576 Q    -1.3290    0     0.000   28.289200   12.491090   32.484392
 577 Q     0.6645    0     0.000   33.145796   14.985528   19.898816
 578 Q     0.6645    0     0.000   35.167803   13.152494   19.313001
 579 Q    -1.3290    0     0.000   34.411913   14.135151   20.257864
 580 Q     0.6645    0     0.000   19.955508   21.939720    6.746322
 581 Q     0.6645    0     0.000   20.711398   24.642029    7.388829
 582 Q    -1.3290    0     0.000   20.503529   23.375912    6.443966
 583 Q     0.6645    0     0.000    3.836144   30.840331   18.897261
 584 Q     0.6645    0     0.000    2.759000   30.141132   21.561775
 585 Q    -1.3290    0     0.000    3.798350   30.084440   20.314556
 586 Q     0.6645    0     0.000   17.782323   10.147829   20.163378
 587 Q     0.6645    0     0.000   15.344576    9.354144   21.637364
 588 Q    -1.3290    0     0.000   16.402823   10.374596   20.919268
 589 Q     0.6645    0     0.000    6.595144   20.635809   19.955508
 590 Q     0.6645    0     0.000    4.459754   20.238967   21.807440
 591 Q    -1.3290    0     0.000    5.555795   19.766535   20.749193
 592 Q     0.6645    0     0.000    9.089583   10.639158   26.002632
 593 Q     0.6645    0     0.000   10.506877    9.486425   28.251406
 594 Q    -1.3290    0     0.000    9.410836    9.467528   27.098673
 595 Q     0.6645    0     0.000   11.621816   31.860783   20.900371
 596 Q     0.6645    0     0.000   14.494199   31.161584   20.371248
 597 Q    -1.3290    0     0.000   13.265877   32.106447   20.862577
 598 Q     0.6645    0     0.000   16.950843   32.371009    6.538452
 599 Q     0.6645    0     0.000   19.199618   31.426146    5.083363
 600 Q    -1.3290    0     0.000   17.876809   31.274968    5.914843
 601 Q     0.6645    0     0.000    8.409281   29.215166   28.043536
 602 Q     0.6645    0     0.000    7.483315   30.783639   26.021529
 603 Q    -1.3290    0     0.000    7.218754   29.782084   27.098673
 604 Q     0.6645    0     0.000   35.942591    8.163617   12.698960
 605 Q     0.6645    0     0.000   37.624447    9.108480   10.733644
 606 Q    -1.3290    0     0.000   36.226050    8.673843   11.262768
 607 Q     0.6645    0     0.000   12.831240    5.820356   16.629590
 608 Q     0.6645    0     0.000   12.094247    3.382610   18.122474
 609 Q    -1.3290    0     0.000   12.755651    4.894391   17.971296
 610 Q     0.6645    0     0.000   28.308097    3.401507   30.802536
 611 Q     0.6645    0     0.000   27.287645    2.947973   27.911255
 612 Q    -1.3290    0     0.000   28.270303    3.477096   29.139577
 613 Q     0.6645    0     0.000   17.404378   18.972850   36.131564
 614 Q     0.6645    0     0.000   17.801220   21.637364   37.359886
 615 Q    -1.3290    0     0.000   17.820117   20.012200   37.265399

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.099727238910     0.00000000     0.00000000
 H      1   2   0     1.142847321386   102.59220558     0.00000000
 C      1   2   3     1.530000000000   114.85017054   247.34703898
 H      4   1   2     1.096995897896   109.66802477    63.80506533
 H      4   1   2     1.135737645762   107.92817198   178.25891322
 C      4   1   2     1.540551849176   113.63607057   299.97047964
 H      7   4   1     1.073405794655   110.89943419    18.69577094
 H      7   4   1     1.104807675571   102.23865780   265.88347113
 C      7   4   1     1.515585695367   122.73576422   148.21626531
 H     10   7   4     1.079675877289   112.86809041    54.40590699
 H     10   7   4     1.037159582707   102.78306722   291.27927360
 O     10   7   4     1.478546583642   111.46209727   177.26775856
 H     13  10   7     0.970824391947   111.85741378   301.91766145
 O      1   2   3     1.461984952043   109.59871789   116.29386282
 H     15   1   2     1.015135458941   102.45568377    60.39249543
 O      3   1   2     3.201874451005   139.48268537   129.47687223
 H     17   3   1     0.982140519478    81.71391228    36.54578569
 H     17   3   1     0.988837701547    31.67182251   185.43434684
 O      5   4   1     2.669194635091   119.62230472   343.85118529
 H     20   5   4     0.945357075395   109.54315020   227.15483591
 H     20   5   4     0.945145491446   111.49753545   342.45637230
 O     21  20   5     2.945657821268    92.22474012   303.82789448
 H     23  21  20     0.951630180270   104.40165143    23.73021834
 H     23  21  20     0.932523458150    57.30454690   292.40137197
 O     13  10   7     3.021853735706   133.94832540   111.43483089
 H     26  13  10     0.957131129992     8.35684040    50.64959361
 H     26  13  10     0.950105257327   115.51257194    46.85374160
 O      6   4   1     2.691913817343   148.27178316   289.44223707
 H     29   6   4     0.961561230500    66.29075765    97.57244938
 H     29   6   4     0.939255023942   111.65938950   349.76257250
 O     24  23  21     2.022523176629   155.91994320   160.57326728
 H     32  24  23     0.961509230325   101.15727459   337.19632770
 H     32  24  23     0.959635347411   130.90482558   217.68680199
 O     15   1   2     2.816061078883   118.79208154   293.92330136
 H     35  15   1     0.995439601382   122.93319164   259.01193742
 H     35  15   1     1.000049998750     8.75341538   197.78580012
 O     28  26  13     1.917628744048   162.69728999   267.58742603
 H     38  28  26     0.948314293892   105.69375227   312.77011364
 H     38  28  26     0.958592718520    99.41169418   214.69966158
 O     25  23  21     1.936956375348   159.11657971   249.34848847
 H     41  25  23     1.002047903047   110.10260811   250.63293498
 H     41  25  23     1.029077256575   102.66716152     7.07568222
 O     39  38  28     2.791952721663    95.08564199    58.13617363
 H     44  39  38     0.945780101292   129.16865516    61.88268416
 H     44  39  38     0.986508996411    42.94377360   337.21305528
 O     18  17   3     1.867458165529   151.81955796   316.33715967
 H     47  18  17     0.971905345185   129.18254724   235.46110956
 H     47  18  17     0.989949493661   124.60878707    28.73688730
 O     17   3   1     2.889169430823   146.31109665   320.79097699
 H     50  17   3     0.996092365195    96.04763990   112.48524559
 H     50  17   3     1.010841233825     5.61069625   261.50209002
 O     30  29   6     3.177341656165    85.26874905   172.35276600
 H     53  30  29     0.970257697728    53.27641804    22.70121410
 H     53  30  29     0.972625313263   101.62264196   286.27559659
 O     11  10   7     2.763729364464   121.18075635   204.77317639
 H     56  11  10     0.952732911156   104.68719983   158.01287600
 H     56  11  10     0.997246208316    91.03740659   274.62052130
 O     14  13  10     1.832893886727   173.76722726   309.54805931
 H     59  14  13     0.977445650663    80.35378442   292.11331821
 H     59  14  13     0.980765007532    85.83054482   190.66559811
 O     60  59  14     1.730520153018   157.11956387   299.38822057
 H     62  60  59     0.978161540851   135.72553122   346.46924681
 H     62  60  59     0.959062041789   118.77025682   120.59634692
 O     12  10   7     2.578390971129   146.96951449   145.46448377
 H     65  12  10     0.974935895329   124.80998457   283.68174291
 H     65  12  10     0.931074647920    64.63787102     9.71746146
 O     22  20   5     1.746854315620   167.18398851   253.37859341
 H     68  22  20     0.983463268252   141.53778409    86.11197533
 H     68  22  20     0.934505216679   110.23814598   260.89877419
 O      8   7   4     3.390840603744   137.08216165   202.58130279
 H     71   8   7     0.929408413992   107.71616814   237.99406768
 H     71   8   7     1.018920997919    45.90179662   137.68232747
 O     45  44  39     1.981640734341   172.84458471   272.97544262
 H     74  45  44     0.973704267219   111.43695441   272.92601067
 H     74  45  44     0.987268960314    97.58676255    22.87952877
 O     23  21  20     2.699703687444   146.16991752   184.14348337
 H     77  23  21     0.983564944475     6.27995623    87.23142867
 H     77  23  21     0.960937042683   100.99987996   332.26130205
 O     16  15   1     1.727744194029   164.84529165   263.32579366
 H     80  16  15     0.947997890293   112.07293542   228.44933214
 H     80  16  15     0.954620343383   103.11694189   342.31639599
 O     34  32  24     2.378003364169   115.10748878   113.11076932
 H     83  34  32     1.024207010326   118.04184387   224.82481320
 H     83  34  32     1.016759558598   109.01309677   341.03471367
 O     17   3   1     2.813823022153   135.21369057   135.53241538
 H     86  17   3     0.990908673895    12.58979901    32.80039116
 H     86  17   3     0.960989073819    83.38285378   196.80198840
 O     63  62  60     1.914157778241   156.23568158    23.36259989
 H     89  63  62     0.963898334888   117.47371483   163.19878612
 H     89  63  62     0.928062497895    93.69227750    57.32177580
 O     19  17   3     1.896048522586   157.76765521   187.88375202
 H     92  19  17     0.963379468330   117.48456232   355.25376253
 H     92  19  17     0.966126285741   129.57372095   193.67138808
 O     55  53  30     2.599730755290   124.95230535     5.27889534
 H     95  55  53     0.994786409236    97.06751095   100.52795794
 H     95  55  53     0.966022774059    89.94068284   358.50366417
 O     54  53  30     2.192806421005   146.59942669   182.75035259
 H     98  54  53     0.985697722428    80.55216924    76.73791641
 H     98  54  53     0.967780966955   132.50336808   184.77490081
 O     61  59  14     1.939149298017   164.61536487    50.85052281
 H    101  61  59     0.952732911156    94.61036631   267.93945759
 H    101  61  59     0.947523086790   104.36973915    20.99815364
 O     72  71   8     2.144084886379   135.00515319   119.03976274
 H    104  72  71     0.923525852372    90.41378183   281.73081075
 H    104  72  71     0.996293129556    93.92446565   178.05290642
 Q     79  77  23     3.261901286060   132.08423457   181.30839238
 Q    107  79  77     1.546641522784   128.26556232     3.06620255
 Q    107  79  77     0.843445315358   143.68247171   335.62211896
 Q    100  98  54     3.227599727352   138.84874497   224.37053940
 Q    110 100  98     1.529869275461   163.39956831   157.10758050
 Q    111 110 100     0.847938677028    26.43464072   181.78678136
 Q     44  39  38     5.091375059844   103.28911129   177.94184737
 Q    113  44  39     1.559294712362    73.95173607   276.92104698
 Q    114 113  44     0.838689453850    23.69679563   348.58369391
 Q    101  61  59     5.176794374900    86.58943153   105.74324105
 Q    116 101  61     1.500333296305    66.56153015   119.46174179
 Q    117 116 101     0.819573059587    25.81727911   267.80845954
 Q     98  54  53     3.241234332781    84.03668206   348.03795572
 Q    119  98  54     1.545088994201    66.11685811     7.25868775
 Q    120 119  98     0.822982381342    23.74918373   139.94424117
 Q     36  35  15     5.361315137166   106.67865535   248.92017087
 Q    122  36  35     1.537855649923    96.95936524   276.55754036
 Q    123 122  36     0.835763124336    24.45242045   209.75765468
 Q     99  98  54     2.418201811264   151.96888449   136.86751684
 Q    125  99  98     1.603807968555    60.88765247   170.46401408
 Q    126 125  99     0.856679636737    23.07749910   314.30602570
 Q    117 116 101     4.033794739448   152.25452364   268.95446620
 Q    128 117 116     1.483273407029    48.71319763    28.85335049
 Q    128 117 116     0.827586853448    48.07545517   352.57119871
 Q    106 104  72     2.342477321128   128.85785266   353.30727726
 Q    131 106 104     1.589748407768   105.06963363   313.05485640
 Q    131 106 104     0.863828686720   106.26080198   337.96988987
 Q    122  36  35     2.912129804799    36.55606292     6.50599727
 Q    134 122  36     1.588395416765   137.77463546   333.00350137
 Q    135 134 122     0.853990632267    24.20700147   225.20362650
 Q     64  62  60     5.965148782721    89.35201017   118.62026240
 Q    137  64  62     1.517267280343   104.17512382   150.57185095
 Q    137  64  62     0.815965685553    95.75294551   175.33129297
 Q    122  36  35     4.087603209706   110.08753420    74.78214568
 Q    140 122  36     1.608042288001    47.94509881   159.43308639
 Q    141 140 122     0.856562899033    22.77470727   243.20056645
 Q     40  38  28     5.251685443741    99.41245882   194.21435951
 Q    143  40  38     1.575214271139    53.10601256   324.17437074
 Q    143  40  38     0.850588031893    77.58459706   325.06648991
 Q     36  35  15     4.453380738271   110.45592888   177.88839227
 Q    146  36  35     1.582466429344    97.22733778   124.64796476
 Q    147 146  36     0.840119039184    23.81093794   242.86962038
 Q     50  17   3     3.095981266093   164.23859460   263.72911511
 Q    149  50  17     1.512745847788    24.20158986   323.98092052
 Q    149  50  17     0.840000000000    48.93466575   298.25136610
 Q     85  83  34     2.426066775668   143.85310884    63.16427339
 Q    152  85  83     1.566843961599    74.72425431   133.71268847
 Q    152  85  83     0.849058301885    61.29996835   156.58310655
 Q    107  79  77     2.233741256278    50.13441334   100.23870638
 Q    155 107  79     1.482464164828    63.62671845    79.14742752
 Q    155 107  79     0.827828484651    64.93456449    49.53230437
 Q    143  40  38     3.874945160902    78.31644616   104.82863812
 Q    158 143  40     1.512249979335    91.82481376   339.07254016
 Q    159 158 143     0.835404093837    25.79046977    72.00941228
 Q    137  64  62     3.324184110425    69.49522061   322.89708356
 Q    161 137  64     1.533264491208   102.97643591    56.91076697
 Q    162 161 137     0.836839291621    24.52880370    98.80595443
 Q    128 117 116     4.826292572980   136.70094770   129.18147467
 Q    164 128 117     1.645174762753    86.77129313   313.99047890
 Q    164 128 117     0.868849814410    71.68520377   297.93505199
 Q     48  47  18     5.179111892979   163.73726403   254.98431715
 Q    167  48  47     1.477464043556    91.90822742   178.67428326
 Q    167  48  47     0.812711510931    73.96589449   196.49734064
 Q     93  92  19     3.442847658552    93.75818749   284.71129652
 Q    170  93  92     1.631716887208    36.16032243   339.02582561
 Q    171 170  93     0.861916469271    21.24767053   217.28829469
 Q    114 113  44     4.385806653285   118.42874600   215.27583176
 Q    173 114 113     1.517926216916    56.95732322   115.04737094
 Q    173 114 113     0.826135582093    77.73506696   132.00390863
 Q     95  55  53     1.858763029544   156.23397559   196.98886991
 Q    176  95  55     1.606580218974   139.12436141    82.39887350
 Q    177 176  95     0.867928568489    22.45214139   170.67841497
 Q    168 167  48     3.874235408439    94.10748157   278.09677674
 Q    179 168 167     1.537823136775    20.57644460   309.63167517
 Q    180 179 168     0.841189633793    24.74733491    57.77823430
 Q    129 128 117     4.636356327980   112.02818629   274.31806041
 Q    182 129 128     1.470306090581    33.62596207    43.83155316
 Q    182 129 128     0.810308583195    54.63347355    66.54197306
 Q     93  92  19     2.446242015828   160.47926274   304.51358556
 Q    185  93  92     1.603558542742    66.23326463   122.59635354
 Q    186 185  93     0.853756405540    23.09788021    35.30697880
 Q     90  89  63     3.695510790134    85.41414094    87.61184724
 Q    188  90  89     1.542368308803    24.54438195    55.25676709
 Q    189 188  90     0.839642781187    24.43963084   237.31574915
 Q     98  54  53     3.347252604749   141.54958839    13.17813504
 Q    191  98  54     1.644080290010   149.19010116    67.14890759
 Q    192 191  98     0.870287308881    21.05441814   163.04344687
 Q     43  41  25     2.557381473304   163.19856949   209.20393147
 Q    194  43  41     1.522563627570    69.06783076   256.35707494
 Q    194  43  41     0.827405583738    47.56032256   238.11123621
 Q     83  34  32     1.978408451256   103.92519691   106.45747066
 Q    197  83  34     1.563233827679   170.78481559   191.53676158
 Q    197  83  34     0.862670273048   163.15699219    39.93010528
 Q     77  23  21     3.331561195596   113.46638321   103.86807596
 Q    200  77  23     1.598905875904    22.06800376   234.96689071
 Q    200  77  23     0.871091269615    46.22364171   230.33092492
 Q    128 117 116     2.500099998000   113.52453156   156.39640708
 Q    203 128 117     1.594741358340    61.93470094    82.51058152
 Q    203 128 117     0.870919054792    55.06090190   111.66790459
 Q     82  80  16     2.344440231697   138.19950784    82.80198646
 Q    206  82  80     1.658131478502    97.35424417   182.12479531
 Q    207 206  82     0.900111104253    23.14261793   331.60860877
 Q    170  93  92     4.847411680474   140.07569397   249.41329524
 Q    209 170  93     1.549483785007    47.26415495   336.96369614
 Q    210 209 170     0.830963296422    23.69715816   238.00622783
 Q    151 149  50     2.119079989052   150.36583083   156.65391742
 Q    212 151 149     1.579651860379   141.42831159   114.22911448
 Q    212 151 149     0.867006343691   157.13583253    75.73037635
 Q    204 203 128     3.171687248138    81.95813607   253.22426556
 Q    215 204 203     1.631042611338   107.04766752   332.21874478
 Q    215 204 203     0.854634424769   104.13594301   309.37690004
 Q    177 176  95     2.321766568801   116.93051432   326.79955492
 Q    218 177 176     1.398713694792    85.76886513   161.62169460
 Q    218 177 176     0.790759128939    56.90448232   170.72373106
 Q    218 177 176     2.291396953825    93.03955888   331.53676989
 Q    221 218 177     1.573403953217    90.64841268   217.62136370
 Q    222 221 218     0.851469318296    24.93771663   335.90064246
 Q    168 167  48     2.667152039161   154.98570163   278.79145042
 Q    224 168 167     1.506651917332    67.50620064   177.40259950
 Q    225 224 168     0.825227241431    25.65067877    28.44992680
 Q    209 170  93     4.882591525000   103.15004434   128.50016697
 Q    227 209 170     1.524991803257    68.81340922   316.28200665
 Q    228 227 209     0.829035584279    25.99178720   217.28233506
 Q     50  17   3     1.943038857048    89.73157345   342.25942930
 Q    230  50  17     1.572036895241   151.37554780   224.10944755
 Q    231 230  50     0.857263086806    24.02494975   184.11642776
 Q     70  68  22     2.843905764965   144.51745818   163.35466173
 Q    233  70  68     1.662828914832    53.62010250   182.25781046
 Q    234 233  70     0.871492971859    23.07515038   349.76918174
 Q     71   8   7     1.731415605798   141.76482277    80.16618703
 Q    236  71   8     1.580569517611   166.38304271   113.61315026
 Q    237 236  71     0.867352292901    25.51589021   177.74846246
 Q    178 177 176     3.776691673939    86.96765247   174.60034461
 Q    239 178 177     1.532416392499   148.57540721    40.30847179
 Q    239 178 177     0.842911620515   135.49810450    77.11415754
 Q     77  23  21     1.607669120186   100.38262415   206.02111703
 Q    242  77  23     1.601655393647   153.22232955   163.31290840
 Q    243 242  77     0.866602561732    22.62303504   203.69092464
 Q    188  90  89     4.079215610874    83.54021877   224.10201801
 Q    245 188  90     1.564896162689   118.52077306   351.07888088
 Q    245 188  90     0.845399313934    97.19631684   343.27270640
 Q    172 171 170     1.830054643993    86.97280449   254.29481207
 Q    248 172 171     1.501232826713   156.89146197    17.00741401
 Q    248 172 171     0.812157620170   159.15394498    93.90655378
 Q     39  38  28     4.699031815172   156.34680607   208.35254190
 Q    251  39  38     1.586852230045    51.81434026   249.72381092
 Q    252 251  39     0.855277732669    22.14305795   186.60712333
 Q    114 113  44     1.921379712602   120.49370722   346.75166304
 Q    254 114 113     1.520822146078   132.92359496   160.50020467
 Q    254 114 113     0.824317899842   113.07269326   175.46638954
 Q    233  70  68     2.912009615369    97.18295154    13.56436697
 Q    257 233  70     1.506452787179    44.88239591    78.16761229
 Q    258 257 233     0.821340367935    27.12739628   206.74512241
 Q    185  93  92     2.521170363145   138.82626353   310.76005727
 Q    260 185  93     1.492414151635    53.94951395   239.04900806
 Q    261 260 185     0.823164625090    26.50304490    20.22697260
 Q    111 110 100     1.854858485168   149.43492656   201.02435851
 Q    263 111 110     1.496262009141    81.16218426   279.58765939
 Q    264 263 111     0.825953993876    27.13699939   254.39602269
 Q    169 167  48     2.253375246159   103.44470475    81.38607490
 Q    266 169 167     1.523679756379   154.68059447   359.64160347
 Q    267 266 169     0.832406150866    24.51333502   220.86315050
 Q    240 239 178     2.301781918428   153.94426045   221.91085113
 Q    269 240 239     1.552836114984    67.05025539    70.10446434
 Q    269 240 239     0.851821577562    49.85177255    92.94345014
 Q    169 167  48     2.404412610182    83.16375110   338.91278738
 Q    272 169 167     1.624222891108    96.20929589   290.42969991
 Q    272 169 167     0.854224794770   116.95445197   296.92683357
 Q     40  38  28     4.542917564737   120.69975167    73.92758574
 Q    275  40  38     1.479763494617    99.90273682   130.37649432
 Q    275  40  38     0.814186710773    76.82896141   115.17789872
 Q    238 237 236     2.282148110882   110.95154771   251.24216894
 Q    278 238 237     1.635206408989   107.13703424    87.14984449
 Q    279 278 238     0.871837140755    21.97042737   232.87902812
 Q    148 147 146     2.251443981093    82.05943871   157.57879706
 Q    281 148 147     1.595681672515   127.50343876   247.67834560
 Q    281 148 147     0.857438044409   149.85552103   265.02740971
 Q    228 227 209     3.194150904388    92.51327623   110.35180118
 Q    284 228 227     1.523614124377   129.13064254    60.53546160
 Q    284 228 227     0.844037913840   112.64019366    37.45565298
 Q    208 207 206     1.968476568314   101.31033127   200.27952953
 Q    287 208 207     1.547934107125   127.04772298    76.44202488
 Q    288 287 208     0.842674314311    23.97110993   216.03034122
 Q    256 254 114     2.161527237858    85.96425328    75.73206347
 Q    290 256 254     1.502997005985   126.55834112    78.67978301
 Q    290 256 254     0.833666600027   153.28945487    77.55589501
 Q    241 239 178     2.026450098078   113.57644611   352.81666092
 Q    293 241 239     1.518189711466   136.67776826   195.20870191
 Q    293 241 239     0.832466215531   144.36726153   233.60947925
 Q    255 254 114     3.343800233268   147.06184768    13.89628621
 Q    296 255 254     1.618147088494   129.96448512    57.03771696
 Q    296 255 254     0.866429454716   106.25182535    61.29301200
 Q    162 161 137     2.031797233978   149.69194128    61.04732805
 Q    299 162 161     1.520723512017    89.65879735    53.95833175
 Q    300 299 162     0.840119039184    25.50341956   172.30685403
 Q     53  30  29     1.834938691074   107.35597101   129.62672156
 Q    302  53  30     1.482194319244   131.46762135   186.64755043
 Q    302  53  30     0.812957563468   158.60196154   184.03423296
 Q    198 197 199     3.955932254223   147.49875086    50.97176873
 Q    305 198 197     1.555184876470    76.85415162   278.99971665
 Q    305 198 197     0.831203946093    60.88527046   257.84783654
 Q    288 287 208     3.806652072360   144.81547721   298.03201079
 Q    308 288 287     1.550870723175    35.36663007   114.07273886
 Q    308 288 287     0.845221864365    11.47084401    93.88382723
 Q    186 185  93     2.940221080123   136.76001170   134.91620998
 Q    311 186 185     1.524762276553   138.80814954   174.49728253
 Q    311 186 185     0.840238061504   112.54484286   177.81846027
 Q    311 186 185     4.532041482599    81.45430678    82.16452749
 Q    314 311 186     1.588552800507    61.68684398    31.72019636
 Q    314 311 186     0.856095789033    82.96929282    42.38049543
 Q    298 296 255     2.023907112493   114.31361081    47.85170568
 Q    317 298 296     1.513505863880   162.66112189   102.93349894
 Q    318 317 298     0.818901703503    25.33580728   193.18278026
 Q    280 279 278     1.951358501147   131.77066099   209.90114606
 Q    320 280 279     1.570509471477   144.04979763    94.57493929
 Q    320 280 279     0.824863625092   161.83657036   125.88801575
 Q    263 111 110     2.140957729615   109.43412189   114.96083513
 Q    323 263 111     1.648908730039    86.89205837   304.51887395
 Q    323 263 111     0.876241975712    71.85269794   319.09974428
 Q     65  12  10     1.749342733715   132.64243269    93.03880089
 Q    326  65  12     1.591037397423   135.78950150   345.46369086
 Q    327 326  65     0.873899307701    25.00353145   203.82017019
 Q    140 122  36     2.393052444055    93.52894534   308.63036000
 Q    329 140 122     1.471156008043    68.32124938   114.09934928
 Q    329 140 122     0.804052237109    43.88026886   128.87201059
 Q    144 143  40     2.350170206602   154.94252775   122.50810753
 Q    332 144 143     1.512514462741    68.89945695   272.66672734
 Q    332 144 143     0.832466215531    56.53967976   245.10298696
 Q    156 155 107     2.279583295254   143.03355822   137.48947308
 Q    335 156 155     1.574642816641    78.91892140   150.78705211
 Q    335 156 155     0.846226919922    60.65369165   167.27439252
 Q    195 194  43     2.725619195706   135.65111905    53.27888565
 Q    338 195 194     1.578701998478    66.86240384    97.56495057
 Q    338 195 194     0.847938677028    61.01053242   123.38157448
 Q     58  56  11     3.918711522937   130.17510529   214.42589142
 Q    341  58  56     1.492414151635    92.63140050   116.58163410
 Q    342 341  58     0.822982381342    26.00279942   311.25852667
 Q    246 245 188     2.981291666375   120.28393990   122.21996771
 Q    344 246 245     1.514034345713    94.05643224   198.32343191
 Q    345 344 246     0.833606621855    26.21417716    72.48389764
 Q    145 143  40     2.053046516765    82.49793073   121.26937639
 Q    347 145 143     1.513043290855   126.31146445   240.87689201
 Q    348 347 145     0.836480723030    26.00434714   212.53647240
 Q     74  45  44     1.951358501147    87.24297184   143.58424995
 Q    350  74  45     1.431013626770   147.92237451   154.07655904
 Q    350  74  45     0.801124210095   163.89110078   215.48367317
 Q     58  56  11     2.117427684716   151.67064728   127.88290545
 Q    353  58  56     1.543923573238    66.24498200   136.01160239
 Q    354 353  58     0.840832920383    23.89649358    58.25454706
 Q    221 218 177     3.045915297575   168.09973634    75.16980061
 Q    356 221 223     1.509735076098   148.17511261   322.25690424
 Q    357 356 221     0.811788149704    25.01739133    67.81627062
 Q    275  40  38     2.213232929450    32.08087256    22.51473667
 Q    359 275  40     1.471156008043   146.07069903   183.91551365
 Q    359 275  40     0.799124520960   137.29972549   224.78405586
 Q    267 266 169     3.456819347319    83.75668791   105.43843331
 Q    362 267 266     1.451206394694    23.66231686   199.46704273
 Q    363 362 267     0.799874990233    27.80075967   110.48857453
 Q    146  36  35     2.469210400108    85.57453956   276.26878146
 Q    365 146  36     1.575499920660    76.49785942     1.25556361
 Q    366 365 146     0.850529246999    24.92506444   345.33640917
 Q    141 140 122     2.763819820466   104.51633063    61.94331907
 Q    368 141 140     1.580158219926   115.30162105    41.64282589
 Q    368 141 140     0.832886546896   113.20178925    14.83822726
 Q    129 128 117     2.442396364229   138.83351155   114.41238879
 Q    371 129 128     1.525581856211    68.55141078   218.10514840
 Q    372 371 129     0.844393273303    26.55441832   306.00730044
 Q    170  93  92     2.631368465267   106.93974515   123.71062772
 Q    374 170  93     1.497831766254    72.30610180   103.96862587
 Q    375 374 170     0.840178552452    27.33739159   345.07062147
 Q    207 206  82     2.225174150488   160.68226972   117.05264444
 Q    377 207 206     1.518453160292    67.11253250    79.97273400
 Q    378 377 207     0.833846508657    26.02210795   292.81339494
 Q    366 365 146     1.933416664871    82.24941385   257.53023886
 Q    380 366 365     1.488421983175    77.34000293   222.15050142
 Q    381 380 366     0.825106053789    28.17373194   161.17860145
 Q    219 218 177     2.342925521650   133.47121814   171.53013864
 Q    383 219 218     1.505091359353    77.38072324   107.78669706
 Q    383 219 218     0.830722577038    64.91392222    82.16803052
 Q    296 255 254     2.298064402927    96.50837608   268.18406767
 Q    386 296 255     1.628004913997    64.41604976   249.62000230
 Q    387 386 296     0.870976463517    23.12722988    52.33521984
 Q    343 342 341     2.061698329048   114.85946841   214.08716335
 Q    389 343 342     1.589528231898   145.98555818    54.01417265
 Q    389 343 342     0.858137518117   164.61250080    14.45006226
 Q    341  58  56     2.452651626302   124.65086163   277.43954906
 Q    392 341  58     1.550999677627    74.90897426   347.83633368
 Q    392 341  58     0.844452485342    60.54391514     9.75526292
 Q    324 323 263     4.132735171772   115.98146482   267.19650424
 Q    395 324 323     1.571400649103    28.29778210   153.41741082
 Q    395 324 323     0.832946576918    40.34551488   118.09133168
 Q    268 267 266     2.130046947839   127.13945311   119.41953395
 Q    398 268 267     1.524040681872   123.12320202   168.77388288
 Q    398 268 267     0.826196102629   146.15339589   157.56673090
 Q    178 177 176     2.135930710487    94.41474150   245.99727287
 Q    401 178 177     1.541168387945   138.59375502    15.44236465
 Q    402 401 178     0.839523674473    25.14878935   157.50244043
 Q    233  70  68     2.031501907457   131.78769991   307.20649638
 Q    404 233  70     1.545121354457    90.44356106   171.96617998
 Q    404 233  70     0.838868285251    72.91380618   156.15729401
 Q    319 318 317     2.102284471712    80.28194616   234.06644241
 Q    407 319 318     1.466083217283    95.95570743     7.28105935
 Q    408 407 319     0.808084154033    27.86003717   162.06737399
 Q    383 219 218     2.381722066069   110.31675713   188.37906551
 Q    410 383 219     1.441839103368    89.09399065    15.02640895
 Q    410 383 219     0.798811617342    77.54276800    38.72547756
 Q    163 162 161     2.035141272738   106.82649700   248.70806295
 Q    413 163 162     1.584960567333   152.72943528   153.68545052
 Q    413 163 162     0.850940655980   166.55181163    92.68184774
 Q    177 176  95     2.214971783116    96.87712401   211.45955378
 Q    416 177 176     1.602560451278   136.45059488   312.99844838
 Q    417 416 177     0.859418407995    23.03018404   200.84129532
 Q    276 275  40     2.693046601899    97.93880982    64.27751153
 Q    419 276 275     1.582024020045    92.44024976   302.43906034
 Q    419 276 275     0.857612966320   104.23429530   282.50517243
 Q    396 395 324     2.084298443122   158.05256995   157.80239061
 Q    422 396 395     1.554187890829    96.00162543   274.79902325
 Q    422 396 395     0.860755482120    86.14238960   251.25340552
 Q    379 378 377     2.083914585582   112.19071699   208.32866857
 Q    425 379 378     1.543858801834   157.65548656   247.14753341
 Q    425 379 378     0.845872330792   170.85087299   345.88104810
 Q    216 215 204     3.047671242113   149.77462618   161.35380168
 Q    428 216 215     1.499633288508    46.05851272   302.14543292
 Q    429 428 216     0.815046010971    27.50678542    15.31178273
 Q    308 288 287     3.552534306661    94.99987262     3.11972945
 Q    431 308 288     1.537790622939    33.72664773     5.73046775
 Q    432 431 308     0.822739326883    22.93309101   233.37450044
 Q    352 350  74     2.216731828616   128.72669491    53.01568880
 Q    434 352 350     1.548709139897   149.84587232   180.99769392
 Q    434 352 350     0.840357066966   161.83431218   235.47052895
 Q    179 168 167     2.624957142507   100.71734979    97.88380280
 Q    437 179 168     1.502697574364    82.24592103   350.24091923
 Q    437 179 168     0.823771813065    98.08715380    10.38285472
 Q    192 191  98     2.309220647751   108.41470441   339.27487476
 Q    440 192 191     1.505024916737    79.65501387    21.92771779
 Q    441 440 192     0.817067928633    25.42586943    85.45116062
 Q     81  80  16     2.202634785887   164.83726892    37.79659832
 Q    443  81  80     1.567003509888    68.09965870   174.24777030
 Q    443  81  80     0.853756405540    68.76208352   201.11061342
 Q    122  36  35     2.261216486761    58.66392492    79.45211023
 Q    446 122  36     1.628066337715    79.33033032   241.31143401
 Q    447 446 122     0.876241975712    22.63480712    40.76173479
 Q    353  58  56     2.607853523494   159.10808092   329.88647412
 Q    449 353  58     1.629171568620    88.40174052    38.77270142
 Q    450 449 353     0.878692210049    22.73632573    42.41993288
 Q    428 216 215     2.310346294390   161.88825604   307.47108050
 Q    452 428 216     1.575246012533    71.97393054   174.82774064
 Q    452 428 216     0.857496355677    57.06176605   195.67529521
 Q    395 324 323     3.381035344388    94.58513538   230.66770397
 Q    455 395 324     1.501665741768    46.99740471    63.16532187
 Q    456 455 395     0.838868285251    26.66756130     8.89521749
 Q    309 308 288     2.021163031524   144.28350729   104.44327683
 Q    458 309 308     1.544700618243    76.23823250   163.66026470
 Q    459 458 309     0.843445315358    26.71440612    87.31682474
 Q    128 117 116     2.462051989703   162.10419696   335.88530868
 Q    461 128 117     1.585528303122   121.76628459     8.48135514
 Q    462 461 128     0.853814968245    24.62808492   238.16948797
 Q    214 212 151     2.232778538055    81.86296576   213.48281025
 Q    464 214 212     1.464547711753   115.08187836   347.74418156
 Q    465 464 214     0.816516993087    26.27226611   154.65043067
 Q    391 389 343     2.426705585768    93.56807849   306.46629861
 Q    467 391 389     1.530522786501   123.01178768   284.09698999
 Q    467 391 389     0.831564790019   135.25694706   254.27723414
 Q    394 392 341     3.572086225163    94.45296895    97.43146349
 Q    470 394 392     1.609068053253    31.54471613   178.98244919
 Q    471 470 394     0.857088093489    22.03229183   225.00137799
 Q    182 129 128     3.063168294430   124.80177031   170.46598082
 Q    473 182 129     1.614218076965    85.72953142     3.24633643
 Q    473 182 129     0.868158971618   104.65049353    17.52624795
 Q    112 111 110     2.064097865897   123.94413214   115.68725875
 Q    476 112 111     1.570159227594   142.23281875   157.68798245
 Q    476 112 111     0.852642949892   167.28804109   145.59249361
 Q    234 233  70     2.320237056854   151.91942242   140.23960175
 Q    479 234 233     1.532905737480    61.07594228   344.38687941
 Q    480 479 234     0.821766390162    25.77102913    64.69387457
 Q     95  55  53     1.550290295396    58.40233626   222.21653553
 Q    482  95  55     1.521939552019   141.23847987    57.45381579
 Q    482  95  55     0.844866853415   166.44402701    41.79145451
 Q    162 161 137     2.218422863207   123.15175145   284.56862020
 Q    485 162 161     1.543923573238    94.96616476   157.38328758
 Q    486 485 162     0.837436564762    24.12582094   348.20213253
 Q    334 332 144     2.062813612521   110.28698879   240.12245402
 Q    488 334 332     1.532905737480   127.80291989   285.39719854
 Q    488 334 332     0.834086326467   149.92996464   303.00304115
 Q    482  95  55     1.907904609775    94.49093000   282.93264950
 Q    491 482  95     1.625423021862   143.04023035   117.39300614
 Q    492 491 482     0.870229854694    22.11797344   241.23755482
 Q    247 245 188     2.060776552662   108.60401700    64.07317702
 Q    494 247 245     1.517563837208   108.20802836   123.07318704
 Q    494 247 245     0.843682404700   134.17611230   126.62569493
 Q    216 215 204     2.226881227187   133.29161185     0.52115783
 Q    497 216 215     1.441561653208   124.33838497     8.35380362
 Q    498 497 216     0.795550124128    29.33256720    37.26655226
 Q    443  81  80     2.419690062797    96.46171615    34.06664669
 Q    500 443  81     1.534698667491    73.96754212   262.34075920
 Q    501 500 443     0.845576726264    26.52583632   347.16965937
 Q    496 494 247     1.957575030491    81.63740098    96.40761446
 Q    503 496 494     1.520822146078   127.60297615   280.84515434
 Q    504 503 496     0.835822947759    26.98930456   200.21523777
 Q    417 416 177     2.083914585582   134.14613292    29.34560081
 Q    506 417 416     1.391905169184    74.13797789   267.52333272
 Q    507 506 417     0.788733161468    30.06869952   302.67628996
 Q    160 159 158     2.300673814342    86.11269484   217.86222822
 Q    509 160 159     1.511224668936   158.39644365   253.77511970
 Q    509 160 159     0.842496290793   145.92969935   306.58742182
 Q    433 432 431     2.079831723962    93.86694272   178.60192253
 Q    512 433 432     1.588867521224   134.52410268   349.33821245
 Q    513 512 433     0.842080756222    24.35367783   190.84595975
 Q     90  89  63     2.682629307228   145.44094906   132.07720880
 Q    515  90  89     1.519539403898    92.83336206    12.67013631
 Q    516 515  90     0.826619622317    23.58015501    11.32573542
 Q    359 275  40     2.508704845134    75.18637817   322.96815616
 Q    518 359 275     1.550516043129   136.33437299   102.50269138
 Q    519 518 359     0.833666600027    24.47092823   349.96303724
 Q    198 197 199     2.300739011709   172.65741367   244.97537592
 Q    521 198 199     1.327328143301    94.27793597   217.08529861
 Q    521 198 199     0.774273853362    60.56665620   220.17783924
 Q    117 116 101     2.887992382261   146.01468082   149.08761152
 Q    524 117 116     1.495760676044    56.11624848   205.20851779
 Q    525 524 117     0.826680107418    25.23618940   149.23601580
 Q    459 458 309     2.178921751693   135.95001175   292.85466754
 Q    527 459 458     1.598905875904    79.40278437   239.89090783
 Q    528 527 459     0.861916469271    23.40827288   341.54103221
 Q    188  90  89     2.744995446262   126.38641362   205.70548362
 Q    530 188  90     1.602310831268    52.90998464   259.23540646
 Q    531 530 188     0.850764362206    22.74284473   318.76337996
 Q    452 428 216     2.277147338228   122.20306946    50.40120914
 Q    533 452 428     1.523581307315    76.45107844   228.44752820
 Q    533 452 428     0.833846508657    53.42279793   237.44140131
 Q    455 395 324     2.282761485570   142.58448878    66.61519219
 Q    536 455 395     1.603589723090    81.33336588   207.06884191
 Q    537 536 455     0.878350727216    24.57770789   310.36575859
 Q    282 281 148     3.458453411570   107.48723929   176.61541264
 Q    539 282 281     1.595430976257    42.95594364   194.90066711
 Q    539 282 281     0.873441469132    59.58031290   171.85205010
 Q    139 137  64     1.974056736773    85.04596001    13.69389613
 Q    542 139 137     1.528234275234   130.34610726   274.26913349
 Q    543 542 139     0.833666600027    26.57853464   170.52945841
 Q    378 377 207     2.495395760195   147.28591021   181.73187320
 Q    545 378 377     1.586978260721    76.69894290   172.36266372
 Q    546 545 378     0.845813218152    23.44191134    76.61129651
 Q    315 314 311     2.204472726073   128.01457588   268.32978031
 Q    548 315 314     1.548999677211   155.55387666    13.84537903
 Q    548 315 314     0.840832920383   132.45936895     3.25743610
 Q    535 533 452     2.226589320014    83.68560689   124.19726946
 Q    551 535 533     1.577624796965   133.31144077   347.86946336
 Q    552 551 535     0.856329375883    23.26676626    76.57442532
 Q    131 106 104     2.392509143138    78.28643561   169.56005374
 Q    554 131 106     1.594490514240    61.85966995   300.58332073
 Q    555 554 131     0.868619594529    23.67919269    55.74905451
 Q    295 293 241     1.959132461065   110.94106561    95.23070522
 Q    557 295 293     1.507448174897   129.50191432   122.66583418
 Q    558 557 295     0.827586853448    24.91936375   160.48371955
 Q    136 135 134     1.805491622800   125.30532598   130.40139703
 Q    560 136 135     1.510959959761   153.58467297   138.93848287
 Q    561 560 136     0.840654506917    26.65540553   173.63802830
 Q    436 434 352     1.852268878970   116.93942266    28.63746781
 Q    563 436 434     1.494255667548   159.66098024    35.33171963
 Q    564 563 436     0.820243866176    24.46590186   175.64142750
 Q    261 260 185     2.240535650241   174.18489682   286.11237296
 Q    566 261 262     1.402069898400    79.11155432   166.61033887
 Q    567 566 261     0.782879301042    29.60025525   316.25950807
 Q    119  98  54     2.683579698835    67.35606419   222.18868559
 Q    569 119  98     1.597059798505    59.86589694   355.77013077
 Q    569 119  98     0.873212459829    45.92576756   330.11868261
 Q    224 168 167     2.305927145423    66.47063616    89.83229194
 Q    572 224 168     1.506087646852   129.60368567   171.30033346
 Q    572 224 168     0.827768083463   143.54139122   139.25239779
 Q    370 368 141     2.007286725906   135.85108144   313.46640194
 Q    575 370 368     1.487178536693   130.49171530   241.87573751
 Q    575 370 368     0.831745153277   154.36385390   263.18797643
 Q    101  61  59     2.104780273568   109.76340344   131.79570201
 Q    578 101  61     1.477125587078   133.74410097   201.46102598
 Q    579 578 101     0.824863625092    26.81572445   194.83983468
 Q    328 327 326     1.877738000894    86.80351519   103.86943344
 Q    581 328 327     1.523318745371   148.41628175   230.00366061
 Q    581 328 327     0.829035584279   169.11430775   187.39710397
 Q    311 186 185     2.403226997185    99.26552782   337.89348703
 Q    584 311 186     1.565215640096    68.11508746    57.86769757
 Q    584 311 186     0.850235261560    57.13916191    33.88426063
 Q    133 131 106     2.299782598421    98.26850438   152.23949811
 Q    587 133 131     1.564896162689   151.28410057    95.61637494
 Q    587 133 131     0.841011296000   173.93020488   129.45381853
 Q     41  25  23     1.830355156793   142.44190115   133.48053233
 Q    590  41  25     1.510430402236   139.52436575   140.83015379
 Q    590  41  25     0.830963296422   165.02438876   150.74700985
 Q    235 234 233     2.222903506678    96.72621312   273.99781517
 Q    593 235 234     1.533199269502   153.14896490   202.56512826
 Q    594 593 235     0.841783820229    26.52210676   260.87259180
 Q    313 311 186     2.103782308130   119.80411176    72.49760462
 Q    596 313 311     1.589245103815   164.93384716   244.70341573
 Q    597 596 313     0.860290648560    24.32871564   281.74291354
 Q    155 107  79     2.317175004181    76.42606075   235.35289559
 Q    599 155 107     1.502997005985    90.69756112   251.77127160
 Q    599 155 107     0.827888881433    66.37441005   257.97024710
 Q     86  17   3     1.648696454779   127.49175715    53.18840565
 Q    602  86  17     1.440104162899   143.04027735   263.70288498
 Q    603 602  86     0.790822356791    30.50799294   171.69968762
 Q    322 320 280     2.552743622066    81.50652472   212.94902404
 Q    605 322 320     1.457292009173   110.75995533   143.68126029
 Q    605 322 320     0.820365772080   122.93562427   115.69448156
 Q    115 114 113     2.386587521965    84.14748452   273.27393191
 Q    608 115 114     1.562145959890   124.05225649   105.33657397
 Q    608 115 114     0.863597128295   134.23909096   136.99981329
 Q    164 128 117     2.172671167020   134.33478249   105.04802796
 Q    611 164 128     1.640152431940    81.72299182   248.57054843
 Q    612 611 164     0.878236870098    21.25039449    53.54927466
 Q    232 231 230     1.897182120936   100.95590606   107.80969133
 Q    614 232 231     1.566748224827   116.95361770   241.19193411
 Q    614 232 231     0.843148859929   133.30296300   261.99871648

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.078183303553     0.00000000     0.00000000
 H      1   2   0     2.159668450306   102.59220558     0.00000000
 C      1   2   3     2.891280984900   114.85017054   247.34703898
 H      4   1   2     2.073021817058   109.66802477    63.80506533
 H      4   1   2     2.146233110474   107.92817198   178.25891322
 C      4   1   2     2.911221090049   113.63607057   299.97047964
 H      7   4   1     2.028442982463   110.89943419    18.69577094
 H      7   4   1     2.087783937483   102.23865780   265.88347113
 C      7   4   1     2.864041896732   122.73576422   148.21626531
 H     10   7   4     2.040291721478   112.86809041    54.40590699
 H     10   7   4     1.959947568487   102.78306722   291.27927360
 O     10   7   4     2.794048119329   111.46209727   177.26775856
 H     13  10   7     1.834592224911   111.85741378   301.91766145
 O      1   2   3     2.762751171275   109.59871789   116.29386282
 H     15   1   2     1.918328006232   102.45568377    60.39249543
 O      3   1   2     6.050665827599   139.48268537   129.47687223
 H     17   3   1     1.855976606840    81.71391228    36.54578569
 H     17   3   1     1.868632446819    31.67182251   185.43434684
 O      5   4   1     5.044046858454   119.62230472   343.85118529
 H     20   5   4     1.786465971262   109.54315020   227.15483591
 H     20   5   4     1.786066135543   111.49753545   342.45637230
 O     21  20   5     5.566486566441    92.22474012   303.82789448
 H     23  21  20     1.798320421484   104.40165143    23.73021834
 H     23  21  20     1.762213949361    57.30454690   292.40137197
 O     13  10   7     5.710475977251   133.94832540   111.43483089
 H     26  13  10     1.808715709936     8.35684040    50.64959361
 H     26  13  10     1.795438734746   115.51257194    46.85374160
 O      6   4   1     5.086979890896   148.27178316   289.44223707
 H     29   6   4     1.817087386641    66.29075765    97.57244938
 H     29   6   4     1.774934765160   111.65938950   349.76257250
 O     24  23  21     3.822014903337   155.91994320   160.57326728
 H     32  24  23     1.816989120551   101.15727459   337.19632770
 H     32  24  23     1.813447995037   130.90482558   217.68680199
 O     15   1   2     5.321584215484   118.79208154   293.92330136
 H     35  15   1     1.881108229472   122.93319164   259.01193742
 H     35  15   1     1.889820617866     8.75341538   197.78580012
 O     28  26  13     3.623793152787   162.69728999   267.58742603
 H     38  28  26     1.792054304339   105.69375227   312.77011364
 H     38  28  26     1.811477711974    99.41169418   214.69966158
 O     25  23  21     3.660317082760   159.11657971   249.34848847
 H     41  25  23     1.893596109828   110.10260811   250.63293498
 H     41  25  23     1.944674185574   102.66716152     7.07568222
 O     39  38  28     5.276026022799    95.08564199    58.13617363
 H     44  39  38     1.787265374354   129.16865516    61.88268416
 H     44  39  38     1.864231831866    42.94377360   337.21305528
 O     18  17   3     3.528984499404   151.81955796   316.33715967
 H     47  18  17     1.836634930495   129.18254724   235.46110956
 H     47  18  17     1.870733429434   124.60878707    28.73688730
 O     17   3   1     5.459738978752   146.31109665   320.79097699
 H     50  17   3     1.882341774309    96.04763990   112.48524559
 H     50  17   3     1.910213096804     5.61069625   261.50209002
 O     30  29   6     6.004305564051    85.26874905   172.35276600
 H     53  30  29     1.833521328034    53.27641804    22.70121410
 H     53  30  29     1.837995472986   101.62264196   286.27559659
 O     11  10   7     5.222691607113   121.18075635   204.77317639
 H     56  11  10     1.800404280859   104.68719983   158.01287600
 H     56  11  10     1.884522221808    91.03740659   274.62052130
 O     14  13  10     3.463667478452   173.76722726   309.54805931
 H     59  14  13     1.847104590546    80.35378442   292.11331821
 H     59  14  13     1.853377265969    85.83054482   190.66559811
 O     60  59  14     3.270209158435   157.11956387   299.38822057
 H     62  60  59     1.848457426943   135.72553122   346.46924681
 H     62  60  59     1.812364604420   118.77025682   120.59634692
 O     12  10   7     4.872452801609   146.96951449   145.46448377
 H     65  12  10     1.842361840300   124.80998457   283.68174291
 H     65  12  10     1.759476094807    64.63787102     9.71746146
 O     22  20   5     3.301076252380   167.18398851   253.37859341
 H     68  22  20     1.858476239767   141.53778409    86.11197533
 H     68  22  20     1.765958930244   110.23814598   260.89877419
 O      8   7   4     6.407760104857   137.08216165   202.58130279
 H     71   8   7     1.756327369008   107.71616814   237.99406768
 H     71   8   7     1.925481638168    45.90179662   137.68232747
 O     45  44  39     3.744758283727   172.84458471   272.97544262
 H     74  45  44     1.840034400474   111.43695441   272.92601067
 H     74  45  44     1.865667955515    97.58676255    22.87952877
 O     23  21  20     5.101700612007   146.16991752   184.14348337
 H     77  23  21     1.858668379983     6.27995623    87.23142867
 H     77  23  21     1.815907842611   100.99987996   332.26130205
 O     16  15   1     3.264963356187   164.84529165   263.32579366
 H     80  16  15     1.791456388189   112.07293542   228.44933214
 H     80  16  15     1.803971010863   103.11694189   342.31639599
 O     34  32  24     4.493775103823   115.10748878   113.11076932
 H     83  34  32     1.935470753958   118.04184387   224.82481320
 H     83  34  32     1.921397109797   109.01309677   341.03471367
 O     17   3   1     5.317354901192   135.21369057   135.53241538
 H     86  17   3     1.872546017388    12.58979901    32.80039116
 H     86  17   3     1.816006167209    83.38285378   196.80198840
 O     63  62  60     3.617233977990   156.23568158    23.36259989
 H     89  63  62     1.821503873881   117.47371483   163.19878612
 H     89  63  62     1.753783956185    93.69227750    57.32177580
 O     19  17   3     3.583012444313   157.76765521   187.88375202
 H     92  19  17     1.820523358187   117.48456232   355.25376253
 H     92  19  17     1.825714090833   129.57372095   193.67138808
 O     55  53  30     4.912779149430   124.95230535     5.27889534
 H     95  55  53     1.879873875202    97.06751095   100.52795794
 H     95  55  53     1.825518482102    89.94068284   358.50366417
 O     54  53  30     4.143803600403   146.59942669   182.75035259
 H     98  54  53     1.862698746219    80.55216924    76.73791641
 H     98  54  53     1.828840985166   132.50336808   184.77490081
 O     61  59  14     3.664461106038   164.61536487    50.85052281
 H    101  61  59     1.800404280859    94.61036631   267.93945759
 H    101  61  59     1.790559139601   104.36973915    20.99815364
 O     72  71   8     4.051733243136   135.00515319   119.03976274
 H    104  72  71     1.745210938580    90.41378183   281.73081075
 H    104  72  71     1.882721163968    93.92446565   178.05290642
 Q     79  77  23     6.164100106539   132.08423457   181.30839238
 Q    107  79  77     2.922728905413   128.26556232     3.06620255
 Q    107  79  77     1.593880654966   143.68247171   335.62211896
 Q    100  98  54     6.099279554613   138.84874497   224.37053940
 Q    110 100  98     2.891033951322   163.39956831   157.10758050
 Q    111 110 100     1.602371877942    26.43464072   181.78678136
 Q     44  39  38     9.621304508182   103.28911129   177.94184737
 Q    113  44  39     2.946639968436    73.95173607   276.92104698
 Q    114 113  44     1.584893379185    23.69679563   348.58369391
 Q    101  61  59     9.782723620186    86.58943153   105.74324105
 Q    116 101  61     2.835219039619    66.56153015   119.46174179
 Q    117 116 101     1.548768629358    25.81727911   267.80845954
 Q     98  54  53     6.125045224820    84.03668206   348.03795572
 Q    119  98  54     2.919795051575    66.11685811     7.25868775
 Q    120 119  98     1.555211313779    23.74918373   139.94424117
 Q     36  35  15    10.131417326889   106.67865535   248.92017087
 Q    122  36  35     2.906126011858    96.95936524   276.55754036
 Q    123 122  36     1.579363417826    24.45242045   209.75765468
 Q     99  98  54     4.569739159841   151.96888449   136.86751684
 Q    125  99  98     3.030757831969    60.88765247   170.46401408
 Q    126 125  99     1.618889897940    23.07749910   314.30602570
 Q    117 116 101     7.622767338009   152.25452364   268.95446620
 Q    128 117 116     2.802980521013    48.71319763    28.85335049
 Q    128 117 116     1.563912505050    48.07545517   352.57119871
 Q    106 104  72     4.426640611854   128.85785266   353.30727726
 Q    131 106 104     3.004189112518   105.06963363   313.05485640
 Q    131 106 104     1.632399644525   106.26080198   337.96988987
 Q    122  36  35     5.503127797500    36.55606292     6.50599727
 Q    134 122  36     3.001632330062   137.77463546   333.00350137
 Q    135 134 122     1.613808415919    24.20700147   225.20362650
 Q     64  62  60    11.272497547437    89.35201017   118.62026240
 Q    137  64  62     2.867219631808   104.17512382   150.57185095
 Q    137  64  62     1.541951680372    95.75294551   175.33129297
 Q    122  36  35     7.724450610482   110.08753420    74.78214568
 Q    140 122  36     3.038759536086    47.94509881   159.43308639
 Q    141 140 122     1.618669295650    22.77470727   243.20056645
 Q     40  38  28     9.924247230171    99.41245882   194.21435951
 Q    143  40  38     2.976723574697    53.10601256   324.17437074
 Q    143  40  38     1.607378433069    77.58459706   325.06648991
 Q     36  35  15     8.415669965412   110.45592888   177.88839227
 Q    146  36  35     2.990428167584    97.22733778   124.64796476
 Q    147 146  36     1.587594903951    23.81093794   242.86962038
 Q     50  17   3     5.850556708667   164.23859460   263.72911511
 Q    149  50  17     2.858675362546    24.20158986   323.98092052
 Q    149  50  17     1.587369952494    48.93466575   298.25136610
 Q     85  83  34     4.584601788618   143.85310884    63.16427339
 Q    152  85  83     2.960905982011    74.72425431   133.71268847
 Q    152  85  83     1.604487662295    61.29996835   156.58310655
 Q    107  79  77     4.221159228407    50.13441334   100.23870638
 Q    155 107  79     2.801451274878    63.62671845    79.14742752
 Q    155 107  79     1.564369121850    64.93456449    49.53230437
 Q    143  40  38     7.322585138069    78.31644616   104.82863812
 Q    158 143  40     2.857738306972    91.82481376   339.07254016
 Q    159 158 143     1.578684948509    25.79046977    72.00941228
 Q    137  64  62     6.281797587435    69.49522061   322.89708356
 Q    161 137  64     2.897449979250   102.97643591    56.91076697
 Q    162 161 137     1.581397079268    24.52880370    98.80595443
 Q    128 117 116     9.120371205110   136.70094770   129.18147467
 Q    164 128 117     3.108929744042    86.77129313   313.99047890
 Q    164 128 117     1.641888200743    71.68520377   297.93505199
 Q     48  47  18     9.787103094665   163.73726403   254.98431715
 Q    167  48  47     2.792002415036    91.90822742   178.67428326
 Q    167  48  47     1.535802181545    73.96589449   196.49734064
 Q     93  92  19     6.506039195476    93.75818749   284.71129652
 Q    170  93  92     3.083498044918    36.16032243   339.02582561
 Q    171 170  93     1.628786077238    21.24767053   217.28829469
 Q    114 113  44     8.287973451039   118.42874600   215.27583176
 Q    173 114 113     2.868464841470    56.95732322   115.04737094
 Q    173 114 113     1.561169999643    77.73506696   132.00390863
 Q     95  55  53     3.512553073696   156.23397559   196.98886991
 Q    176  95  55     3.035996626037   139.12436141    82.39887350
 Q    177 176  95     1.640147298251    22.45214139   170.67841497
 Q    168 167  48     7.321243900290    94.10748157   278.09677674
 Q    179 168 167     2.906064570912    20.57644460   309.63167517
 Q    180 179 168     1.589618034561    24.74733491    57.77823430
 Q    129 128 117     8.761443719155   112.02818629   274.31806041
 Q    182 129 128     2.778475844235    33.62596207    43.83155316
 Q    182 129 128     1.531261306205    54.63347355    66.54197306
 Q     93  92  19     4.622727467206   160.47926274   304.51358556
 Q    185  93  92     3.030286485492    66.23326463   122.59635354
 Q    186 185  93     1.613365791551    23.09788021    35.30697880
 Q     90  89  63     6.983503318305    85.41414094    87.61184724
 Q    188  90  89     2.914653701277    24.54438195    55.25676709
 Q    189 188  90     1.586694906768    24.43963084   237.31574915
 Q     98  54  53     6.325390724030   141.54958839    13.17813504
 Q    191  98  54     3.106861490297   149.19010116    67.14890759
 Q    192 191  98     1.644604671613    21.05441814   163.04344687
 Q     43  41  25     4.832750604509   163.19856949   209.20393147
 Q    194  43  41     2.877228277578    69.06783076   256.35707494
 Q    194  43  41     1.563569954941    47.56032256   238.11123621
 Q     83  34  32     3.738650153909   103.92519691   106.45747066
 Q    197  83  34     2.954083817595   170.78481559   191.53676158
 Q    197  83  34     1.630210559935   163.15699219    39.93010528
 Q     77  23  21     6.295738258075   113.46638321   103.86807596
 Q    200  77  23     3.021494219376    22.06800376   234.96689071
 Q    200  77  23     1.646123937223    46.22364171   230.33092492
 Q    128 117 116     4.724504303637   113.52453156   156.39640708
 Q    203 128 117     3.013624421700    61.93470094    82.51058152
 Q    203 128 117     1.645798498371    55.06090190   111.66790459
 Q     82  80  16     4.430349975254   138.19950784    82.80198646
 Q    206  82  80     3.133414388403    97.35424417   182.12479531
 Q    207 206  82     1.700963477140    23.14261793   331.60860877
 Q    170  93  92     9.160280534468   140.07569397   249.41329524
 Q    209 170  93     2.928100002615    47.26415495   336.96369614
 Q    210 209 170     1.570293057577    23.69715816   238.00622783
 Q    151 149  50     4.004480835181   150.36583083   156.65391742
 Q    212 151 149     2.985109403056   141.42831159   114.22911448
 Q    212 151 149     1.638404545948   157.13583253    75.73037635
 Q    204 203 128     5.993620281431    81.95813607   253.22426556
 Q    215 204 203     3.082223848184   107.04766752   332.21874478
 Q    215 204 203     1.615025007434   104.13594301   309.37690004
 Q    177 176  95     4.387502961927   116.93051432   326.79955492
 Q    218 177 176     2.643185822923    85.76886513   161.62169460
 Q    218 177 176     1.494318191592    56.90448232   170.72373106
 Q    218 177 176     4.330112706831    93.03955888   331.53676989
 Q    221 218 177     2.973302569610    90.64841268   217.62136370
 Q    222 221 218     1.609043823017    24.93771663   335.90064246
 Q    168 167  48     5.040186911544   154.98570163   278.79145042
 Q    224 168 167     2.847159502905    67.50620064   177.40259950
 Q    225 224 168     1.559453484556    25.65067877    28.44992680
 Q    209 170  93     9.226760806055   103.15004434   128.50016697
 Q    227 209 170     2.881816864630    68.81340922   316.28200665
 Q    228 227 209     1.566650209562    25.99178720   217.28233506
 Q     50  17   3     3.671811307389    89.73157345   342.25942930
 Q    230  50  17     2.970719204426   151.37554780   224.10944755
 Q    231 230  50     1.619992458783    24.02494975   184.11642776
 Q     70  68  22     5.374203046463   144.51745818   163.35466173
 Q    233  70  68     3.142291256597    53.62010250   182.25781046
 Q    234 233  70     1.646883044451    23.07515038   349.76918174
 Q     71   8   7     3.271901318955   141.76482277    80.16618703
 Q    236  71   8     2.986843523908   166.38304271   113.61315026
 Q    237 236  71     1.639058295211    25.51589021   177.74846246
 Q    178 177 176     7.136912956005    86.96765247   174.60034461
 Q    239 178 177     2.895847304955   148.57540721    40.30847179
 Q    239 178 177     1.592872117874   135.49810450    77.11415754
 Q     77  23  21     3.038054351114   100.38262415   206.02111703
 Q    242  77  23     3.026690054912   153.22232955   163.31290840
 Q    243 242  77     1.637641508628    22.62303504   203.69092464
 Q    188  90  89     7.708600345769    83.54021877   224.10201801
 Q    245 188  90     2.957225175507   118.52077306   351.07888088
 Q    245 188  90     1.597573177140    97.19631684   343.27270640
 Q    172 171 170     3.458302087257    86.97280449   254.29481207
 Q    248 172 171     2.836918905740   156.89146197    17.00741401
 Q    248 172 171     1.534755479698   159.15394498    93.90655378
 Q     39  38  28     8.879883225258   156.34680607   208.35254190
 Q    251  39  38     2.998716129788    51.81434026   249.72381092
 Q    252 251  39     1.616240683186    22.14305795   186.60712333
 Q    114 113  44     3.630881456091   120.49370722   346.75166304
 Q    254 114 113     2.873937354489   132.92359496   160.50020467
 Q    254 114 113     1.557735077991   113.07269326   175.46638954
 Q    233  70  68     5.502900672392    97.18295154    13.56436697
 Q    257 233  70     2.846783201451    44.88239591    78.16761229
 Q    258 257 233     1.552108358132    27.12739628   206.74512241
 Q    185  93  92     4.764321523303   138.82626353   310.76005727
 Q    260 185  93     2.820254024978    53.94951395   239.04900806
 Q    261 260 185     1.555555704553    26.50304490    20.22697260
 Q    111 110 100     3.505174554148   149.43492656   201.02435851
 Q    263 111 110     2.827525421868    81.16218426   279.58765939
 Q    264 263 111     1.560826847644    27.13699939   254.39602269
 Q    169 167  48     4.258262092197   103.44470475    81.38607490
 Q    266 169 167     2.879337455357   154.68059447   359.64160347
 Q    267 266 169     1.573019657329    24.51333502   220.86315050
 Q    240 239 178     4.349737445840   153.94426045   221.91085113
 Q    269 240 239     2.934434988183    67.05025539    70.10446434
 Q    269 240 239     1.609709496557    49.85177255    92.94345014
 Q    169 167  48     4.543681346190    83.16375110   338.91278738
 Q    272 169 167     3.069336444640    96.20929589   290.42969991
 Q    272 169 167     1.614250918921   116.95445197   296.92683357
 Q     40  38  28     8.584870046334   120.69975167    73.92758574
 Q    275  40  38     2.796347747800    99.90273682   130.37649432
 Q    275  40  38     1.538589905240    76.82896141   115.17789872
 Q    238 237 236     4.312634926612   110.95154771   251.24216894
 Q    278 238 237     3.090092285423   107.13703424    87.14984449
 Q    279 278 238     1.647533429408    21.97042737   232.87902812
 Q    148 147 146     4.254612530131    82.05943871   157.57879706
 Q    281 148 147     3.015401357971   127.50343876   247.67834560
 Q    281 148 147     1.620323080738   149.85552103   265.02740971
 Q    228 227 209     6.036070439709    92.51327623   110.35180118
 Q    284 228 227     2.879213428846   129.13064254    60.53546160
 Q    284 228 227     1.595000503805   112.64019366    37.45565298
 Q    208 207 206     3.719881615154   101.31033127   200.27952953
 Q    287 208 207     2.925171535822   127.04772298    76.44202488
 Q    288 287 208     1.592423674138    23.97110993   216.03034122
 Q    256 254 114     4.084694510562    85.96425328    75.73206347
 Q    290 256 254     2.840252721415   126.55834112    78.67978301
 Q    290 256 254     1.575401561048   153.28945487    77.55589501
 Q    241 239 178     3.829435709425   113.57644611   352.81666092
 Q    293 241 239     2.868962774007   136.67776826   195.20870191
 Q    293 241 239     1.573133163095   144.36726153   233.60947925
 Q    255 254 114     6.318866687418   147.06184768    13.89628621
 Q    296 255 254     3.057854841655   129.96448512    57.03771696
 Q    296 255 254     1.637314383777   106.25182535    61.29301200
 Q    162 161 137     3.839540331877   149.69194128    61.04732805
 Q    299 162 161     2.873750963126    89.65879735    53.95833175
 Q    300 299 162     1.587594903951    25.50341956   172.30685403
 Q     53  30  29     3.467531598666   107.35597101   129.62672156
 Q    302  53  30     2.800941340626   131.46762135   186.64755043
 Q    302  53  30     1.536267153455   158.60196154   184.03423296
 Q    198 197 199     7.475628564827   147.49875086    50.97176873
 Q    305 198 197     2.938873504144    76.85415162   278.99971665
 Q    305 198 197     1.570747819550    60.88527046   257.84783654
 Q    288 287 208     7.193529903884   144.81547721   298.03201079
 Q    308 288 287     2.930720935916    35.36663007   114.07273886
 Q    308 288 287     1.597237846051    11.47084401    93.88382723
 Q    186 185  93     5.556212614615   136.76001170   134.91620998
 Q    311 186 185     2.881383122020   138.80814954   174.49728253
 Q    311 186 185     1.587819823539   112.54484286   177.81846027
 Q    311 186 185     8.564317229683    81.45430678    82.16452749
 Q    314 311 186     3.001929742233    61.68684398    31.72019636
 Q    314 311 186     1.617786585676    82.96929282    42.38049543
 Q    298 296 255     3.824630163107   114.31361081    47.85170568
 Q    317 298 296     2.860111584818   162.66112189   102.93349894
 Q    318 317 298     1.547499950222    25.33580728   193.18278026
 Q    280 279 278     3.687533156268   131.77066099   209.90114606
 Q    320 280 279     2.967832791822   144.04979763    94.57493929
 Q    320 280 279     1.558766349257   161.83657036   125.88801575
 Q    263 111 110     4.045823773275   109.43412189   114.96083513
 Q    323 263 111     3.115985919606    86.89205837   304.51887395
 Q    323 263 111     1.655857361142    71.85269794   319.09974428
 Q     65  12  10     3.305778681086   132.64243269    93.03880089
 Q    326  65  12     3.006624949957   135.78950150   345.46369086
 Q    327 326  65     1.651430360178    25.00353145   203.82017019
 Q    140 122  36     4.522213743376    93.52894534   308.63036000
 Q    329 140 122     2.780081955473    68.32124938   114.09934928
 Q    329 140 122     1.519438525503    43.88026886   128.87201059
 Q    144 143  40     4.441178058579   154.94252775   122.50810753
 Q    332 144 143     2.858238108175    68.89945695   272.66672734
 Q    332 144 143     1.573133163095    56.53967976   245.10298696
 Q    156 155 107     4.307788127491   143.03355822   137.48947308
 Q    335 156 155     2.975643682198    78.91892140   150.78705211
 Q    335 156 155     1.599137125804    60.65369165   167.27439252
 Q    195 194  43     5.150673825243   135.65111905    53.27888565
 Q    338 195 194     2.983314424199    66.86240384    97.56495057
 Q    338 195 194     1.602371877942    61.01053242   123.38157448
 Q     58  56  11     7.405291576193   130.17510529   214.42589142
 Q    341  58  56     2.820254024978    92.63140050   116.58163410
 Q    342 341  58     1.555211313779    26.00279942   311.25852667
 Q    246 245 188     5.633824774791   120.28393990   122.21996771
 Q    344 246 245     2.861110270749    94.05643224   198.32343191
 Q    345 344 246     1.575288218729    26.21417716    72.48389764
 Q    145 143  40     3.879695656886    82.49793073   121.26937639
 Q    347 145 143     2.859237448482   126.31146445   240.87689201
 Q    348 347 145     1.580719482830    26.00434714   212.53647240
 Q     74  45  44     3.687533156268    87.24297184   143.58424995
 Q    350  74  45     2.704223848504   147.92237451   154.07655904
 Q    350  74  45     1.513905356333   163.89110078   215.48367317
 Q     58  56  11     4.001358432495   151.67064728   127.88290545
 Q    353  58  56     2.917592725125    66.24498200   136.01160239
 Q    354 353  58     1.588943943909    23.89649358    58.25454706
 Q    221 218 177     5.755945739538   168.09973634    75.16980061
 Q    356 221 223     2.852985828600   148.17511261   322.25690424
 Q    357 356 221     1.534057281703    25.01739133    67.81627062
 Q    275  40  38     4.182404107236    32.08087256    22.51473667
 Q    359 275  40     2.780081955473   146.07069903   183.91551365
 Q    359 275  40     1.510126491516   137.29972549   224.78405586
 Q    267 266 169     6.532441860874    83.75668791   105.43843331
 Q    362 267 266     2.742382649766    23.66231686   199.46704273
 Q    363 362 267     1.511544672913    27.80075967   110.48857453
 Q    146  36  35     4.666131423234    85.57453956   276.26878146
 Q    365 146  36     2.977263374062    76.49785942     1.25556361
 Q    366 365 146     1.607267345718    24.92506444   345.33640917
 Q    141 140 122     5.222862544184   104.51633063    61.94331907
 Q    368 141 140     2.986066283925   115.30162105    41.64282589
 Q    368 141 140     1.573927474260   113.20178925    14.83822726
 Q    129 128 117     4.615460238878   138.83351155   114.41238879
 Q    371 129 128     2.882931903118    68.55141078   218.10514840
 Q    372 371 129     1.595672035869    26.55441832   306.00730044
 Q    170  93  92     4.972565756791   106.93974515   123.71062772
 Q    374 170  93     2.830491832908    72.30610180   103.96862587
 Q    375 374 170     1.587707367728    27.33739159   345.07062147
 Q    207 206  82     4.204969744703   160.68226972   117.05264444
 Q    377 207 206     2.869460620139    67.11253250    79.97273400
 Q    378 377 207     1.575741539089    26.02210795   292.81339494
 Q    366 365 146     3.653627999365    82.24941385   257.53023886
 Q    380 366 365     2.812709919910    77.34000293   222.15050142
 Q    381 380 366     1.559224473103    28.17373194   161.17860145
 Q    219 218 177     4.427487588094   133.47121814   171.53013864
 Q    383 219 218     2.844210475709    77.38072324   107.78669706
 Q    383 219 218     1.569838163866    64.91392222    82.16803052
 Q    296 255 254     4.342712359645    96.50837608   268.18406767
 Q    386 296 255     3.076483432133    64.41604976   249.62000230
 Q    387 386 296     1.645906985138    23.12722988    52.33521984
 Q    343 342 341     3.896045212664   114.85946841   214.08716335
 Q    389 343 342     3.003773040423   145.98555818    54.01417265
 Q    389 343 342     1.621644894484   164.61250080    14.45006226
 Q    341  58  56     4.634839875627   124.65086163   277.43954906
 Q    392 341  58     2.930964624516    74.90897426   347.83633368
 Q    392 341  58     1.595783930405    60.54391514     9.75526292
 Q    324 323 263     7.809737658673   115.98146482   267.19650424
 Q    395 324 323     2.969516873470    28.29778210   153.41741082
 Q    395 324 323     1.574040914563    40.34551488   118.09133168
 Q    268 267 266     4.025205383811   127.13945311   119.41953395
 Q    398 268 267     2.880019505692   123.12320202   168.77388288
 Q    398 268 267     1.561284366883   146.15339589   157.56673090
 Q    178 177 176     4.036324083852    94.41474150   245.99727287
 Q    401 178 177     2.912386179472   138.59375502    15.44236465
 Q    402 401 178     1.586469827696    25.14878935   157.50244043
 Q    233  70  68     3.838982245632   131.78769991   307.20649638
 Q    404 233  70     2.919856203598    90.44356106   171.96617998
 Q    404 233  70     1.585231321557    72.91380618   156.15729401
 Q    319 318 317     3.972741907130    80.28194616   234.06644241
 Q    407 319 318     2.770495770204    95.95570743     7.28105935
 Q    408 407 319     1.527057744285    27.86003717   162.06737399
 Q    383 219 218     4.500802431988   110.31675713   188.37906551
 Q    410 383 219     2.724681034543    89.09399065    15.02640895
 Q    410 383 219     1.509535189370    77.54276800    38.72547756
 Q    163 162 161     3.845859649314   106.82649700   248.70806295
 Q    413 163 162     2.995141405323   152.72943528   153.68545052
 Q    413 163 162     1.608044796022   166.55181163    92.68184774
 Q    177 176  95     4.185690064452    96.87712401   211.45955378
 Q    416 177 176     3.028400365968   136.45059488   312.99844838
 Q    417 416 177     1.624065425560    23.03018404   200.84129532
 Q    276 275  40     5.089120543476    97.93880982    64.27751153
 Q    419 276 275     2.989592135171    92.44024976   302.43906034
 Q    419 276 275     1.620653635244   104.23429530   282.50517243
 Q    396 395 324     3.938753238859   158.05256995   157.80239061
 Q    422 396 395     2.936989474324    96.00162543   274.79902325
 Q    422 396 395     1.626592129479    86.14238960   251.25340552
 Q    379 378 377     3.938027853233   112.19071699   208.32866857
 Q    425 379 378     2.917470324910   157.65548656   247.14753341
 Q    425 379 378     1.598467049459   170.85087299   345.88104810
 Q    216 215 204     5.759263993820   149.77462618   161.35380168
 Q    428 216 215     2.833896216591    46.05851272   302.14543292
 Q    429 428 216     1.540213747280    27.50678542    15.31178273
 Q    308 288 287     6.713316920948    94.99987262     3.11972945
 Q    431 308 288     2.906003128667    33.72664773     5.73046775
 Q    432 431 308     1.554752007416    22.93309101   233.37450044
 Q    352 350  74     4.189016068431   128.72669491    53.01568880
 Q    434 352 350     2.926636135506   149.84587232   180.99769392
 Q    434 352 350     1.588044711271   161.83431218   235.47052895
 Q    179 168 167     4.960450112619   100.71734979    97.88380280
 Q    437 179 168     2.839686877656    82.24592103   350.24091923
 Q    437 179 168     1.556703123536    98.08715380    10.38285472
 Q    192 191  98     4.363794607046   108.41470441   339.27487476
 Q    440 192 191     2.844084917361    79.65501387    21.92771779
 Q    441 440 192     1.544034617926    25.42586943    85.45116062
 Q     81  80  16     4.162376518375   164.83726892    37.79659832
 Q    443  81  80     2.961207484581    68.09965870   174.24777030
 Q    443  81  80     1.613365791551    68.76208352   201.11061342
 Q    122  36  35     4.273079889486    58.66392492    79.45211023
 Q    446 122  36     3.076599506137    79.33033032   241.31143401
 Q    447 446 122     1.655857361142    22.63480712    40.76173479
 Q    353  58  56     4.928128956785   159.10808092   329.88647412
 Q    449 353  58     3.078688089863    88.40174052    38.77270142
 Q    450 449 353     1.660487633002    22.73632573    42.41993288
 Q    428 216 215     4.365921770916   161.88825604   307.47108050
 Q    452 428 216     2.976783557238    71.97393054   174.82774064
 Q    452 428 216     1.620433273066    57.06176605   195.67529521
 Q    395 324 323     6.389230850001    94.58513538   230.66770397
 Q    455 395 324     2.837736996633    46.99740471    63.16532187
 Q    456 455 395     1.585231321557    26.66756130     8.89521749
 Q    309 308 288     3.819444601587   144.28350729   104.44327683
 Q    458 309 308     2.919061127378    76.23823250   163.66026470
 Q    459 458 309     1.593880654966    26.71440612    87.31682474
 Q    128 117 116     4.652603988014   162.10419696   335.88530868
 Q    461 128 117     2.996214270481   121.76628459     8.48135514
 Q    462 461 128     1.613476459027    24.62808492   238.16948797
 Q    214 212 151     4.219339954621    81.86296576   213.48281025
 Q    464 214 212     2.767594085274   115.08187836   347.74418156
 Q    465 464 214     1.542993500627    26.27226611   154.65043067
 Q    391 389 343     4.585808964759    93.56807849   306.46629861
 Q    467 391 389     2.892268908214   123.01178768   284.09698999
 Q    467 391 389     1.571429715748   135.25694706   254.27723414
 Q    394 392 341     6.750264692311    94.45296895    97.43146349
 Q    470 394 392     3.040697951490    31.54471613   178.98244919
 Q    471 470 394     1.619661769338    22.03229183   225.00137799
 Q    182 129 128     5.788549178583   124.80177031   170.46598082
 Q    473 182 129     3.050430085889    85.72953142     3.24633643
 Q    473 182 129     1.640582697064   104.65049353    17.52624795
 Q    112 111 110     3.900579680156   123.94413214   115.68725875
 Q    476 112 111     2.967170926803   142.23281875   157.68798245
 Q    476 112 111     1.611261665314   167.28804109   145.59249361
 Q    234 233  70     4.384612603230   151.91942242   140.23960175
 Q    479 234 233     2.896772032954    61.07594228   344.38687941
 Q    480 479 234     1.552913423467    25.77102913    64.69387457
 Q     95  55  53     2.929624086375    58.40233626   222.21653553
 Q    482  95  55     2.876048945699   141.23847987    57.45381579
 Q    482  95  55     1.596566972583   166.44402701    41.79145451
 Q    162 161 137     4.192211660691   123.15175145   284.56862020
 Q    485 162 161     2.917592725125    94.96616476   157.38328758
 Q    486 485 162     1.582525761932    24.12582094   348.20213253
 Q    334 332 144     3.898152792989   110.28698879   240.12245402
 Q    488 334 332     2.896772032954   127.80291989   285.39719854
 Q    488 334 332     1.576194729072   149.92996464   303.00304115
 Q    482  95  55     3.605417202120    94.49093000   282.93264950
 Q    491 482  95     3.071604363090   143.04023035   117.39300614
 Q    492 491 482     1.644496098933    22.11797344   241.23755482
 Q    247 245 188     3.894303307737   108.60401700    64.07317702
 Q    494 247 245     2.867780043065   108.20802836   123.07318704
 Q    494 247 245     1.594328688891   134.17611230   126.62569493
 Q    216 215 204     4.208195652155   133.29161185     0.52115783
 Q    497 216 215     2.724156729726   124.33838497     8.35380362
 Q    498 497 216     1.503371860409    29.33256720    37.26655226
 Q    443  81  80     4.572551547658    96.46171615    34.06664669
 Q    500 443  81     2.900160179653    73.96754212   262.34075920
 Q    501 500 443     1.597908437857    26.52583632   347.16965937
 Q    496 494 247     3.699280694230    81.63740098    96.40761446
 Q    503 496 494     2.873937354489   127.60297615   280.84515434
 Q    504 503 496     1.579476467711    26.98930456   200.21523777
 Q    417 416 177     3.938027853233   134.14613292    29.34560081
 Q    506 417 416     2.630319574146    74.13797789   267.52333272
 Q    507 506 417     1.490489667917    30.06869952   302.67628996
 Q    160 159 158     4.347643432591    86.11269484   217.86222822
 Q    509 160 159     2.855800751114   158.39644365   253.77511970
 Q    509 160 159     1.592087258443   145.92969935   306.58742182
 Q    433 432 431     3.930312362930    93.86694272   178.60192253
 Q    512 433 432     3.002524478195   134.52410268   349.33821245
 Q    513 512 433     1.591302011906    24.35367783   190.84595975
 Q     90  89  63     5.069434709492   145.44094906   132.07720880
 Q    515  90  89     2.871513323070    92.83336206    12.67013631
 Q    516 515  90     1.562084703105    23.58015501    11.32573542
 Q    359 275  40     4.740765108145    75.18637817   322.96815616
 Q    518 359 275     2.930050687765   136.33437299   102.50269138
 Q    519 518 359     1.575401561048    24.47092823   349.96303724
 Q    198 197 199     4.347766637759   172.65741367   244.97537592
 Q    521 198 199     2.508286680686    94.27793597   217.08529861
 Q    521 198 199     1.463165535510    60.56665620   220.17783924
 Q    117 116 101     5.457514679325   146.01468082   149.08761152
 Q    524 117 116     2.826578039612    56.11624848   205.20851779
 Q    525 524 117     1.562199003380    25.23618940   149.23601580
 Q    459 458 309     4.117565377943   135.95001175   292.85466754
 Q    527 459 458     3.021494219376    79.40278437   239.89090783
 Q    528 527 459     1.628786077238    23.40827288   341.54103221
 Q    188  90  89     5.187289632296   126.38641362   205.70548362
 Q    530 188  90     3.027928652513    52.90998464   259.23540646
 Q    531 530 188     1.607711649070    22.74284473   318.76337996
 Q    452 428 216     4.303184835839   122.20306946    50.40120914
 Q    533 452 428     2.879151413587    76.45107844   228.44752820
 Q    533 452 428     1.575741539089    53.42279793   237.44140131
 Q    455 395 324     4.313794036790   142.58448878    66.61519219
 Q    536 455 395     3.030345407811    81.33336588   207.06884191
 Q    537 536 455     1.659842323968    24.57770789   310.36575859
 Q    282 281 148     6.535529794793   107.48723929   176.61541264
 Q    539 282 281     3.014927610700    42.95594364   194.90066711
 Q    539 282 281     1.650565170670    59.58031290   171.85205010
 Q    139 137  64     3.730426605324    85.04596001    13.69389613
 Q    542 139 137     2.887944248664   130.34610726   274.26913349
 Q    543 542 139     1.575401561048    26.57853464   170.52945841
 Q    378 377 207     4.715614582517   147.28591021   181.73187320
 Q    545 378 377     2.998954293249    76.69894290   172.36266372
 Q    546 545 378     1.598355342757    23.44191134    76.61129651
 Q    315 314 311     4.165849721977   128.01457588   268.32978031
 Q    548 315 314     2.927185171461   155.55387666    13.84537903
 Q    548 315 314     1.588943943909   132.45936895     3.25743610
 Q    535 533 452     4.207644027540    83.68560689   124.19726946
 Q    551 535 533     2.981278808348   133.31144077   347.86946336
 Q    552 551 535     1.618228000850    23.26676626    76.57442532
 Q    131 106 104     4.521187053434    78.28643561   169.56005374
 Q    554 131 106     3.013150395048    61.85966995   300.58332073
 Q    555 554 131     1.641453148218    23.67919269    55.74905451
 Q    295 293 241     3.702223811489   110.94106561    95.23070522
 Q    557 295 293     2.848664211635   129.50191432   122.66583418
 Q    558 557 295     1.563912505050    24.91936375   160.48371955
 Q    136 135 134     3.411884704181   125.30532598   130.40139703
 Q    560 136 135     2.855300523268   153.58467297   138.93848287
 Q    561 560 136     1.588606791320    26.65540553   173.63802830
 Q    436 434 352     3.500280907638   116.93942266    28.63746781
 Q    563 436 434     2.823733985726   159.66098024    35.33171963
 Q    564 563 436     1.550036270102    24.46590186   175.64142750
 Q    261 260 185     4.233998772242   174.18489682   286.11237296
 Q    566 261 262     2.649528128591    79.11155432   166.61033887
 Q    567 566 261     1.479427474885    29.60025525   316.25950807
 Q    119  98  54     5.071230689349    67.35606419   222.18868559
 Q    569 119  98     3.018005638669    59.86589694   355.77013077
 Q    569 119  98     1.650132405804    45.92576756   330.11868261
 Q    224 168 167     4.357570789625    66.47063616    89.83229194
 Q    572 224 168     2.846093186232   129.60368567   171.30033346
 Q    572 224 168     1.564254980146   143.54139122   139.25239779
 Q    370 368 141     3.793222184219   135.85108144   313.46640194
 Q    575 370 368     2.810360146595   130.49171530   241.87573751
 Q    575 370 368     1.571770552910   154.36385390   263.18797643
 Q    101  61  59     3.977458289123   109.76340344   131.79570201
 Q    578 101  61     2.791362824985   133.74410097   201.46102598
 Q    579 578 101     1.558766349257    26.81572445   194.83983468
 Q    328 327 326     3.548410572946    86.80351519   103.86943344
 Q    581 328 327     2.878655243421   148.41628175   230.00366061
 Q    581 328 327     1.566650209562   169.11430775   187.39710397
 Q    311 186 185     4.541440862326    99.26552782   337.89348703
 Q    584 311 186     2.957828900311    68.11508746    57.86769757
 Q    584 311 186     1.606711793751    57.13916191    33.88426063
 Q    133 131 106     4.345959278573    98.26850438   152.23949811
 Q    587 133 131     2.957225175507   151.28410057    95.61637494
 Q    587 133 131     1.589281024975   173.93020488   129.45381853
 Q     41  25  23     3.458869974150   142.44190115   133.48053233
 Q    590  41  25     2.854299804575   139.52436575   140.83015379
 Q    590  41  25     1.570293057577   165.02438876   150.74700985
 Q    235 234 233     4.200678849754    96.72621312   273.99781517
 Q    593 235 234     2.897326728086   153.14896490   202.56512826
 Q    594 593 235     1.590740884200    26.52210676   260.87259180
 Q    313 311 186     3.975572407754   119.80411176    72.49760462
 Q    596 313 311     3.003238005886   164.93384716   244.70341573
 Q    597 596 313     1.625713721352    24.32871564   281.74291354
 Q    155 107  79     4.378826162269    76.42606075   235.35289559
 Q    599 155 107     2.840252721415    90.69756112   251.77127160
 Q    599 155 107     1.564483255226    66.37441005   257.97024710
 Q     86  17   3     3.115584777499   127.49175715    53.18840565
 Q    602  86  17     2.721402472200   143.04027735   263.70288498
 Q    603 602  86     1.494437674917    30.50799294   171.69968762
 Q    322 320 280     4.823986335819    81.50652472   212.94902404
 Q    605 322 320     2.753882794489   110.75995533   143.68126029
 Q    605 322 320     1.550266638874   122.93562427   115.69448156
 Q    115 114 113     4.509996811148    84.14748452   273.27393191
 Q    608 115 114     2.952028045403   124.05225649   105.33657397
 Q    608 115 114     1.631962062519   134.23909096   136.99981329
 Q    164 128 117     4.105753484735   134.33478249   105.04802796
 Q    611 164 128     3.099438914252    81.72299182   248.57054843
 Q    612 611 164     1.659627165198    21.25039449    53.54927466
 Q    232 231 230     3.585154634741   100.95590606   107.80969133
 Q    614 232 231     2.960725065731   116.95361770   241.19193411
 Q    614 232 231     1.593320435394   133.30296300   261.99871648

---------------------
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
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final086.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   2852
Number of shells                            ...   1140
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    251951
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    299194
          la=0 lb=0:  66414 shell pairs
          la=1 lb=0:  72516 shell pairs
          la=1 lb=1:  19834 shell pairs
          la=2 lb=0:  37561 shell pairs
          la=2 lb=1:  21349 shell pairs
          la=2 lb=2:   5607 shell pairs
          la=3 lb=0:  14703 shell pairs
          la=3 lb=1:   8596 shell pairs
          la=3 lb=2:   4457 shell pairs
          la=3 lb=3:    914 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=   5415.185966627609 Eh

SHARK setup successfully completed in   8.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 357.8 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         .... final086.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            ....   5415.1859666276 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                        ... 2.124e-06
Time for diagonalization                   ...    1.087 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.308 sec
Total time needed                          ...    2.440 sec

Time for model grid setup =    2.039 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 (   2.5 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.965981629
     EX              =   -303.471071785
     EC              =    -11.942721179
     EX+EC           =   -315.413792964
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.7 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                  ...   451353
Total number of batches                      ...     7236
Average number of points per batch           ...       62
Average number of grid points per atom       ...      733
Time for grid setup =    7.114 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                  ...    57385
Total number of batches                      ...     1123
Average number of points per batch           ...       51
Average number of grid points per atom       ...       93
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                  ...   125030
Total number of batches                      ...     2144
Average number of points per batch           ...       58
Average number of grid points per atom       ...      203
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                  ...   267057
Total number of batches                      ...     4342
Average number of points per batch           ...       61
Average number of grid points per atom       ...      434
UseSFitting                                  ... on

Time for X-Grid setup             =   13.272 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.213 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2763.2161099813   0.000000000000 1.90334626  0.00145848  0.3997568 0.7000
  1  -2764.8096968778  -1.593586896540 1.38060651  0.00104699  0.1533334 0.7000
                               ***Turning on DIIS***
  2  -2765.3169427327  -0.507245854847 0.70524583  0.00075363  0.0350061 0.0000
  3  -2766.2348379879  -0.917895255201 1.27093808  0.00092298  0.0931146 0.0000
  4  -2766.4059937358  -0.171155747949 0.32476435  0.00023526  0.0177493 0.0000
  5  -2766.4115409243  -0.005547188418 0.09304264  0.00006715  0.0055933 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  -2766.41188974  -0.0003488131  0.000190  0.000190  0.012382  0.000014
               *** Restarting incremental Fock matrix formation ***
  7  -2766.41198189  -0.0000921516  0.000108  0.000244  0.020883  0.000034
  8  -2766.41198361  -0.0000017208  0.000111  0.000082  0.005619  0.000007
  9  -2766.41199001  -0.0000064046  0.000015  0.000042  0.007896  0.000008
 10  -2766.41199008  -0.0000000642  0.000021  0.000016  0.001732  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =    -61.678618245 Eh
New exchange energy                            =    -61.678548287 Eh
Exchange energy change after final integration =      0.000069959 Eh
Total energy after final integration           =  -2766.411920255 Eh
Final COS-X integration done in                =    87.477 sec

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

Total Energy       :        -2766.41192025 Eh          -75277.89540 eV

Components:
Nuclear Repulsion  :         5415.18596663 Eh          147354.70152 eV
Electronic Energy  :        -8181.59788688 Eh         -222632.59692 eV
One Electron Energy:       -14708.73423189 Eh         -400245.00651 eV
Two Electron Energy:         6527.13634501 Eh          177612.40959 eV
Max COSX asymmetry :            0.00001400 Eh               0.00038 eV

Virial components:
Potential Energy   :        -5353.56390384 Eh         -145677.87994 eV
Kinetic Energy     :         2587.15198359 Eh           70399.98454 eV
Virial Ratio       :            2.06928852


DFT components:
N(Alpha)           :      175.000025671929 electrons
N(Beta)            :      175.000025671929 electrons
N(Total)           :      350.000051343858 electrons
E(X)               :     -245.673389284792 Eh       
E(C)               :      -14.176029539818 Eh       
E(XC)              :     -259.849418824610 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.3504e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.8850e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3605e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2611e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    8.3226e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final086.orca.gbw) ****
             **** DENSITY final086.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final086.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final086.orca.gbw) ****
             **** DENSITY final086.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.202428      -522.5246 
   1   2.0000     -19.187200      -522.1103 
   2   2.0000     -19.185394      -522.0611 
   3   2.0000     -19.183517      -522.0100 
   4   2.0000     -19.180345      -521.9237 
   5   2.0000     -19.178219      -521.8659 
   6   2.0000     -19.172667      -521.7148 
   7   2.0000     -19.169639      -521.6324 
   8   2.0000     -19.166756      -521.5539 
   9   2.0000     -19.153232      -521.1859 
  10   2.0000     -19.152210      -521.1581 
  11   2.0000     -19.151364      -521.1351 
  12   2.0000     -19.148583      -521.0594 
  13   2.0000     -19.147181      -521.0213 
  14   2.0000     -19.147092      -521.0189 
  15   2.0000     -19.146820      -521.0115 
  16   2.0000     -19.145021      -520.9625 
  17   2.0000     -19.141604      -520.8695 
  18   2.0000     -19.141503      -520.8668 
  19   2.0000     -19.141171      -520.8577 
  20   2.0000     -19.138727      -520.7912 
  21   2.0000     -19.138227      -520.7776 
  22   2.0000     -19.137731      -520.7641 
  23   2.0000     -19.137429      -520.7559 
  24   2.0000     -19.137173      -520.7490 
  25   2.0000     -19.133209      -520.6411 
  26   2.0000     -19.131435      -520.5928 
  27   2.0000     -19.130210      -520.5595 
  28   2.0000     -19.129065      -520.5283 
  29   2.0000     -19.126366      -520.4549 
  30   2.0000     -19.125263      -520.4249 
  31   2.0000     -19.121989      -520.3358 
  32   2.0000     -10.232649      -278.4445 
  33   2.0000     -10.218542      -278.0607 
  34   2.0000     -10.179627      -277.0017 
  35   2.0000     -10.163224      -276.5554 
  36   2.0000      -1.095267       -29.8037 
  37   2.0000      -1.077274       -29.3141 
  38   2.0000      -1.076405       -29.2905 
  39   2.0000      -1.066416       -29.0186 
  40   2.0000      -1.062912       -28.9233 
  41   2.0000      -1.059129       -28.8204 
  42   2.0000      -1.055496       -28.7215 
  43   2.0000      -1.054273       -28.6882 
  44   2.0000      -1.044956       -28.4347 
  45   2.0000      -1.040538       -28.3145 
  46   2.0000      -1.038506       -28.2592 
  47   2.0000      -1.036418       -28.2024 
  48   2.0000      -1.032088       -28.0845 
  49   2.0000      -1.030035       -28.0287 
  50   2.0000      -1.029774       -28.0216 
  51   2.0000      -1.027148       -27.9501 
  52   2.0000      -1.026429       -27.9306 
  53   2.0000      -1.025277       -27.8992 
  54   2.0000      -1.023906       -27.8619 
  55   2.0000      -1.021671       -27.8011 
  56   2.0000      -1.019943       -27.7541 
  57   2.0000      -1.017313       -27.6825 
  58   2.0000      -1.013594       -27.5813 
  59   2.0000      -1.012110       -27.5409 
  60   2.0000      -1.010001       -27.4835 
  61   2.0000      -1.007653       -27.4196 
  62   2.0000      -1.005569       -27.3629 
  63   2.0000      -1.001550       -27.2536 
  64   2.0000      -1.000925       -27.2366 
  65   2.0000      -0.999981       -27.2109 
  66   2.0000      -0.999259       -27.1912 
  67   2.0000      -0.990103       -26.9421 
  68   2.0000      -0.794161       -21.6102 
  69   2.0000      -0.724500       -19.7146 
  70   2.0000      -0.643711       -17.5163 
  71   2.0000      -0.608272       -16.5519 
  72   2.0000      -0.590567       -16.0702 
  73   2.0000      -0.586706       -15.9651 
  74   2.0000      -0.583485       -15.8774 
  75   2.0000      -0.583413       -15.8755 
  76   2.0000      -0.580120       -15.7859 
  77   2.0000      -0.576825       -15.6962 
  78   2.0000      -0.575481       -15.6596 
  79   2.0000      -0.572682       -15.5835 
  80   2.0000      -0.568991       -15.4830 
  81   2.0000      -0.560153       -15.2425 
  82   2.0000      -0.559714       -15.2306 
  83   2.0000      -0.559161       -15.2155 
  84   2.0000      -0.552937       -15.0462 
  85   2.0000      -0.551472       -15.0063 
  86   2.0000      -0.548308       -14.9202 
  87   2.0000      -0.546559       -14.8726 
  88   2.0000      -0.546459       -14.8699 
  89   2.0000      -0.544164       -14.8074 
  90   2.0000      -0.543185       -14.7808 
  91   2.0000      -0.542157       -14.7528 
  92   2.0000      -0.539469       -14.6797 
  93   2.0000      -0.536308       -14.5937 
  94   2.0000      -0.535079       -14.5602 
  95   2.0000      -0.532088       -14.4789 
  96   2.0000      -0.527519       -14.3545 
  97   2.0000      -0.522654       -14.2221 
  98   2.0000      -0.519123       -14.1261 
  99   2.0000      -0.517200       -14.0737 
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 1435   0.0000       3.078357        83.7663 
 1436   0.0000       3.086738        83.9944 
 1437   0.0000       3.108086        84.5753 
 1438   0.0000       3.123757        85.0017 
 1439   0.0000       3.143672        85.5437 
 1440   0.0000       3.145066        85.5816 
 1441   0.0000       3.159144        85.9647 
 1442   0.0000       3.159207        85.9664 
 1443   0.0000       3.166991        86.1782 
 1444   0.0000       3.170789        86.2816 
 1445   0.0000       3.188147        86.7539 
 1446   0.0000       3.200808        87.0984 
 1447   0.0000       3.206684        87.2583 
 1448   0.0000       3.216933        87.5372 
 1449   0.0000       3.228260        87.8454 
 1450   0.0000       3.229463        87.8782 
 1451   0.0000       3.237451        88.0955 
 1452   0.0000       3.242646        88.2369 
 1453   0.0000       3.245275        88.3084 
 1454   0.0000       3.250449        88.4492 
 1455   0.0000       3.263214        88.7966 
 1456   0.0000       3.264070        88.8199 
 1457   0.0000       3.268140        88.9306 
 1458   0.0000       3.271847        89.0315 
 1459   0.0000       3.278088        89.2013 
 1460   0.0000       3.283056        89.3365 
 1461   0.0000       3.287336        89.4530 
 1462   0.0000       3.288458        89.4835 
 1463   0.0000       3.290458        89.5379 
 1464   0.0000       3.298291        89.7511 
 1465   0.0000       3.303637        89.8965 
 1466   0.0000       3.305215        89.9395 
 1467   0.0000       3.309160        90.0468 
 1468   0.0000       3.313444        90.1634 
 1469   0.0000       3.318068        90.2892 
 1470   0.0000       3.320449        90.3540 
 1471   0.0000       3.325871        90.5015 
 1472   0.0000       3.330165        90.6184 
 1473   0.0000       3.331345        90.6505 
 1474   0.0000       3.336653        90.7950 
 1475   0.0000       3.338247        90.8383 
 1476   0.0000       3.340574        90.9016 
 1477   0.0000       3.345245        91.0287 
 1478   0.0000       3.349233        91.1373 
 1479   0.0000       3.351700        91.2044 
 1480   0.0000       3.354205        91.2726 
 1481   0.0000       3.359527        91.4174 
 1482   0.0000       3.363214        91.5177 
 1483   0.0000       3.364472        91.5519 
 1484   0.0000       3.372016        91.7572 
 1485   0.0000       3.374166        91.8157 
 1486   0.0000       3.377029        91.8936 
 1487   0.0000       3.379729        91.9671 
 1488   0.0000       3.380919        91.9995 
 1489   0.0000       3.384711        92.1027 
 1490   0.0000       3.388996        92.2193 
 1491   0.0000       3.392209        92.3067 
 1492   0.0000       3.393260        92.3353 
 1493   0.0000       3.397307        92.4454 
 1494   0.0000       3.402314        92.5817 
 1495   0.0000       3.405800        92.6765 
 1496   0.0000       3.407440        92.7212 
 1497   0.0000       3.409589        92.7796 
 1498   0.0000       3.413693        92.8913 
 1499   0.0000       3.415148        92.9309 
 1500   0.0000       3.421643        93.1076 
 1501   0.0000       3.424440        93.1838 
 1502   0.0000       3.425874        93.2228 
 1503   0.0000       3.428968        93.3070 
 1504   0.0000       3.432109        93.3924 
 1505   0.0000       3.436273        93.5057 
 1506   0.0000       3.437720        93.5451 
 1507   0.0000       3.441514        93.6484 
 1508   0.0000       3.442829        93.6841 
 1509   0.0000       3.445242        93.7498 
 1510   0.0000       3.446439        93.7824 
 1511   0.0000       3.453081        93.9631 
 1512   0.0000       3.453404        93.9719 
 1513   0.0000       3.454907        94.0128 
 1514   0.0000       3.460034        94.1523 
 1515   0.0000       3.462072        94.2078 
 1516   0.0000       3.463339        94.2422 
 1517   0.0000       3.467234        94.3482 
 1518   0.0000       3.470311        94.4320 
 1519   0.0000       3.472489        94.4912 
 1520   0.0000       3.474238        94.5388 
 1521   0.0000       3.477199        94.6194 
 1522   0.0000       3.480837        94.7184 
 1523   0.0000       3.485425        94.8432 
 1524   0.0000       3.486530        94.8733 
 1525   0.0000       3.490015        94.9681 
 1526   0.0000       3.493357        95.0591 
 1527   0.0000       3.498863        95.2089 
 1528   0.0000       3.503255        95.3284 
 1529   0.0000       3.504063        95.3504 
 1530   0.0000       3.505715        95.3953 
 1531   0.0000       3.509695        95.5037 
 1532   0.0000       3.512667        95.5845 
 1533   0.0000       3.514297        95.6289 
 1534   0.0000       3.517735        95.7224 
 1535   0.0000       3.521570        95.8268 
 1536   0.0000       3.521897        95.8357 
 1537   0.0000       3.523050        95.8671 
 1538   0.0000       3.528544        96.0166 
 1539   0.0000       3.529428        96.0406 
 1540   0.0000       3.536755        96.2400 
 1541   0.0000       3.540803        96.3502 
 1542   0.0000       3.544177        96.4420 
 1543   0.0000       3.546134        96.4952 
 1544   0.0000       3.549290        96.5811 
 1545   0.0000       3.554325        96.7181 
 1546   0.0000       3.557570        96.8064 
 1547   0.0000       3.562087        96.9293 
 1548   0.0000       3.565385        97.0191 
 1549   0.0000       3.567005        97.0632 
 1550   0.0000       3.570331        97.1536 
 1551   0.0000       3.573385        97.2367 
 1552   0.0000       3.576272        97.3153 
 1553   0.0000       3.579920        97.4146 
 1554   0.0000       3.580783        97.4381 
 1555   0.0000       3.584027        97.5263 
 1556   0.0000       3.588911        97.6592 
 1557   0.0000       3.591836        97.7388 
 1558   0.0000       3.592495        97.7568 
 1559   0.0000       3.597402        97.8903 
 1560   0.0000       3.599071        97.9357 
 1561   0.0000       3.601980        98.0149 
 1562   0.0000       3.605052        98.0985 
 1563   0.0000       3.609766        98.2267 
 1564   0.0000       3.613767        98.3356 
 1565   0.0000       3.614795        98.3636 
 1566   0.0000       3.617053        98.4250 
 1567   0.0000       3.618734        98.4708 
 1568   0.0000       3.621313        98.5409 
 1569   0.0000       3.623033        98.5877 
 1570   0.0000       3.624986        98.6409 
 1571   0.0000       3.627546        98.7106 
 1572   0.0000       3.630053        98.7788 
 1573   0.0000       3.634822        98.9085 
 1574   0.0000       3.636843        98.9635 
 1575   0.0000       3.639198        99.0276 
 1576   0.0000       3.642891        99.1281 
 1577   0.0000       3.645903        99.2101 
 1578   0.0000       3.646381        99.2231 
 1579   0.0000       3.649053        99.2958 
 1580   0.0000       3.654227        99.4366 
 1581   0.0000       3.656424        99.4963 
 1582   0.0000       3.658431        99.5510 
 1583   0.0000       3.660582        99.6095 
 1584   0.0000       3.662851        99.6712 
 1585   0.0000       3.667082        99.7864 
 1586   0.0000       3.667970        99.8106 
 1587   0.0000       3.670182        99.8707 
 1588   0.0000       3.672418        99.9316 
 1589   0.0000       3.677176       100.0610 
 1590   0.0000       3.682935       100.2178 
 1591   0.0000       3.684028       100.2475 
 1592   0.0000       3.686412       100.3124 
 1593   0.0000       3.689714       100.4022 
 1594   0.0000       3.690629       100.4271 
 1595   0.0000       3.694153       100.5230 
 1596   0.0000       3.696279       100.5809 
 1597   0.0000       3.701288       100.7172 
 1598   0.0000       3.701824       100.7318 
 1599   0.0000       3.703288       100.7716 
 1600   0.0000       3.707206       100.8782 
 1601   0.0000       3.710233       100.9606 
 1602   0.0000       3.711095       100.9840 
 1603   0.0000       3.716264       101.1247 
 1604   0.0000       3.717778       101.1659 
 1605   0.0000       3.720740       101.2465 
 1606   0.0000       3.723613       101.3247 
 1607   0.0000       3.725895       101.3867 
 1608   0.0000       3.727997       101.4439 
 1609   0.0000       3.729692       101.4901 
 1610   0.0000       3.732884       101.5769 
 1611   0.0000       3.736326       101.6706 
 1612   0.0000       3.739424       101.7549 
 1613   0.0000       3.743036       101.8532 
 1614   0.0000       3.746068       101.9357 
 1615   0.0000       3.749018       102.0160 
 1616   0.0000       3.753040       102.1254 
 1617   0.0000       3.756370       102.2160 
 1618   0.0000       3.760603       102.3312 
 1619   0.0000       3.762564       102.3846 
 1620   0.0000       3.767257       102.5123 
 1621   0.0000       3.769120       102.5630 
 1622   0.0000       3.773065       102.6703 
 1623   0.0000       3.775226       102.7291 
 1624   0.0000       3.777790       102.7989 
 1625   0.0000       3.779019       102.8323 
 1626   0.0000       3.784622       102.9848 
 1627   0.0000       3.788192       103.0819 
 1628   0.0000       3.792321       103.1943 
 1629   0.0000       3.796526       103.3087 
 1630   0.0000       3.799180       103.3809 
 1631   0.0000       3.803210       103.4906 
 1632   0.0000       3.808160       103.6253 
 1633   0.0000       3.810782       103.6966 
 1634   0.0000       3.812074       103.7318 
 1635   0.0000       3.812561       103.7451 
 1636   0.0000       3.815716       103.8309 
 1637   0.0000       3.821424       103.9862 
 1638   0.0000       3.824137       104.0600 
 1639   0.0000       3.825564       104.0989 
 1640   0.0000       3.827886       104.1621 
 1641   0.0000       3.829090       104.1948 
 1642   0.0000       3.834190       104.3336 
 1643   0.0000       3.835752       104.3761 
 1644   0.0000       3.840097       104.4943 
 1645   0.0000       3.840891       104.5160 
 1646   0.0000       3.842083       104.5484 
 1647   0.0000       3.844003       104.6006 
 1648   0.0000       3.846428       104.6666 
 1649   0.0000       3.848591       104.7255 
 1650   0.0000       3.854311       104.8811 
 1651   0.0000       3.855149       104.9040 
 1652   0.0000       3.856794       104.9487 
 1653   0.0000       3.857508       104.9681 
 1654   0.0000       3.862372       105.1005 
 1655   0.0000       3.863497       105.1311 
 1656   0.0000       3.866653       105.2170 
 1657   0.0000       3.867823       105.2488 
 1658   0.0000       3.871073       105.3372 
 1659   0.0000       3.872691       105.3813 
 1660   0.0000       3.874196       105.4222 
 1661   0.0000       3.878713       105.5451 
 1662   0.0000       3.878879       105.5497 
 1663   0.0000       3.884577       105.7047 
 1664   0.0000       3.887398       105.7815 
 1665   0.0000       3.889554       105.8401 
 1666   0.0000       3.891886       105.9036 
 1667   0.0000       3.893733       105.9539 
 1668   0.0000       3.898463       106.0826 
 1669   0.0000       3.899715       106.1166 
 1670   0.0000       3.901142       106.1555 
 1671   0.0000       3.902753       106.1993 
 1672   0.0000       3.905376       106.2707 
 1673   0.0000       3.906293       106.2956 
 1674   0.0000       3.909541       106.3840 
 1675   0.0000       3.912660       106.4689 
 1676   0.0000       3.916548       106.5747 
 1677   0.0000       3.918067       106.6160 
 1678   0.0000       3.918918       106.6392 
 1679   0.0000       3.919224       106.6475 
 1680   0.0000       3.921724       106.7155 
 1681   0.0000       3.924694       106.7963 
 1682   0.0000       3.926861       106.8553 
 1683   0.0000       3.929582       106.9294 
 1684   0.0000       3.931223       106.9740 
 1685   0.0000       3.933382       107.0328 
 1686   0.0000       3.935960       107.1029 
 1687   0.0000       3.937163       107.1357 
 1688   0.0000       3.939772       107.2066 
 1689   0.0000       3.942582       107.2831 
 1690   0.0000       3.943802       107.3163 
 1691   0.0000       3.945191       107.3541 
 1692   0.0000       3.948462       107.4431 
 1693   0.0000       3.950232       107.4913 
 1694   0.0000       3.953855       107.5899 
 1695   0.0000       3.955155       107.6252 
 1696   0.0000       3.957174       107.6802 
 1697   0.0000       3.959186       107.7349 
 1698   0.0000       3.959890       107.7541 
 1699   0.0000       3.962152       107.8156 
 1700   0.0000       3.964679       107.8844 
 1701   0.0000       3.966209       107.9260 
 1702   0.0000       3.967697       107.9665 
 1703   0.0000       3.973260       108.1179 
 1704   0.0000       3.973482       108.1240 
 1705   0.0000       3.976754       108.2130 
 1706   0.0000       3.978593       108.2630 
 1707   0.0000       3.979580       108.2899 
 1708   0.0000       3.981546       108.3434 
 1709   0.0000       3.982528       108.3701 
 1710   0.0000       3.986968       108.4909 
 1711   0.0000       3.989557       108.5614 
 1712   0.0000       3.992315       108.6364 
 1713   0.0000       3.992892       108.6521 
 1714   0.0000       3.993209       108.6607 
 1715   0.0000       3.998917       108.8161 
 1716   0.0000       3.999224       108.8244 
 1717   0.0000       4.000778       108.8667 
 1718   0.0000       4.003593       108.9433 
 1719   0.0000       4.005400       108.9925 
 1720   0.0000       4.007065       109.0378 
 1721   0.0000       4.009165       109.0949 
 1722   0.0000       4.011625       109.1619 
 1723   0.0000       4.014204       109.2320 
 1724   0.0000       4.015111       109.2567 
 1725   0.0000       4.016739       109.3010 
 1726   0.0000       4.020420       109.4012 
 1727   0.0000       4.021288       109.4248 
 1728   0.0000       4.023095       109.4740 
 1729   0.0000       4.024720       109.5182 
 1730   0.0000       4.028164       109.6119 
 1731   0.0000       4.029379       109.6450 
 1732   0.0000       4.033946       109.7693 
 1733   0.0000       4.035080       109.8001 
 1734   0.0000       4.038475       109.8925 
 1735   0.0000       4.041467       109.9739 
 1736   0.0000       4.043006       110.0158 
 1737   0.0000       4.044760       110.0635 
 1738   0.0000       4.045477       110.0830 
 1739   0.0000       4.047825       110.1469 
 1740   0.0000       4.050469       110.2189 
 1741   0.0000       4.053855       110.3110 
 1742   0.0000       4.055141       110.3460 
 1743   0.0000       4.057522       110.4108 
 1744   0.0000       4.058286       110.4316 
 1745   0.0000       4.059500       110.4646 
 1746   0.0000       4.062287       110.5405 
 1747   0.0000       4.064196       110.5924 
 1748   0.0000       4.065009       110.6145 
 1749   0.0000       4.068372       110.7060 
 1750   0.0000       4.069295       110.7312 
 1751   0.0000       4.074564       110.8745 
 1752   0.0000       4.075531       110.9008 
 1753   0.0000       4.076885       110.9377 
 1754   0.0000       4.078732       110.9880 
 1755   0.0000       4.081684       111.0683 
 1756   0.0000       4.082503       111.0905 
 1757   0.0000       4.084246       111.1380 
 1758   0.0000       4.085625       111.1755 
 1759   0.0000       4.088671       111.2584 
 1760   0.0000       4.092474       111.3619 
 1761   0.0000       4.093758       111.3968 
 1762   0.0000       4.097466       111.4977 
 1763   0.0000       4.099486       111.5527 
 1764   0.0000       4.101556       111.6090 
 1765   0.0000       4.105511       111.7166 
 1766   0.0000       4.106028       111.7307 
 1767   0.0000       4.109021       111.8121 
 1768   0.0000       4.112185       111.8982 
 1769   0.0000       4.113128       111.9239 
 1770   0.0000       4.113770       111.9414 
 1771   0.0000       4.116333       112.0111 
 1772   0.0000       4.117406       112.0403 
 1773   0.0000       4.119696       112.1026 
 1774   0.0000       4.122069       112.1672 
 1775   0.0000       4.123771       112.2135 
 1776   0.0000       4.126583       112.2900 
 1777   0.0000       4.128148       112.3326 
 1778   0.0000       4.130413       112.3942 
 1779   0.0000       4.131846       112.4333 
 1780   0.0000       4.132364       112.4473 
 1781   0.0000       4.134080       112.4940 
 1782   0.0000       4.138377       112.6110 
 1783   0.0000       4.140491       112.6685 
 1784   0.0000       4.143048       112.7381 
 1785   0.0000       4.143961       112.7629 
 1786   0.0000       4.145823       112.8136 
 1787   0.0000       4.149116       112.9032 
 1788   0.0000       4.151976       112.9810 
 1789   0.0000       4.156923       113.1156 
 1790   0.0000       4.157897       113.1421 
 1791   0.0000       4.159759       113.1928 
 1792   0.0000       4.161389       113.2372 
 1793   0.0000       4.164788       113.3296 
 1794   0.0000       4.168514       113.4310 
 1795   0.0000       4.168983       113.4438 
 1796   0.0000       4.171095       113.5013 
 1797   0.0000       4.172669       113.5441 
 1798   0.0000       4.174580       113.5961 
 1799   0.0000       4.176308       113.6431 
 1800   0.0000       4.179883       113.7404 
 1801   0.0000       4.181423       113.7823 
 1802   0.0000       4.182465       113.8107 
 1803   0.0000       4.185744       113.8999 
 1804   0.0000       4.186638       113.9242 
 1805   0.0000       4.190533       114.0302 
 1806   0.0000       4.192197       114.0755 
 1807   0.0000       4.193986       114.1241 
 1808   0.0000       4.197571       114.2217 
 1809   0.0000       4.198482       114.2465 
 1810   0.0000       4.200564       114.3032 
 1811   0.0000       4.205703       114.4430 
 1812   0.0000       4.206085       114.4534 
 1813   0.0000       4.209487       114.5460 
 1814   0.0000       4.212828       114.6369 
 1815   0.0000       4.215516       114.7100 
 1816   0.0000       4.218155       114.7818 
 1817   0.0000       4.224398       114.9517 
 1818   0.0000       4.226576       115.0110 
 1819   0.0000       4.231048       115.1327 
 1820   0.0000       4.232031       115.1594 
 1821   0.0000       4.234389       115.2236 
 1822   0.0000       4.239122       115.3524 
 1823   0.0000       4.241116       115.4066 
 1824   0.0000       4.243646       115.4755 
 1825   0.0000       4.246982       115.5663 
 1826   0.0000       4.250191       115.6536 
 1827   0.0000       4.253919       115.7550 
 1828   0.0000       4.255472       115.7973 
 1829   0.0000       4.259464       115.9059 
 1830   0.0000       4.262781       115.9962 
 1831   0.0000       4.264246       116.0360 
 1832   0.0000       4.265574       116.0722 
 1833   0.0000       4.269655       116.1832 
 1834   0.0000       4.274852       116.3246 
 1835   0.0000       4.278390       116.4209 
 1836   0.0000       4.281984       116.5187 
 1837   0.0000       4.282793       116.5407 
 1838   0.0000       4.286447       116.6401 
 1839   0.0000       4.289954       116.7356 
 1840   0.0000       4.293125       116.8219 
 1841   0.0000       4.294619       116.8625 
 1842   0.0000       4.299648       116.9994 
 1843   0.0000       4.300951       117.0348 
 1844   0.0000       4.306460       117.1847 
 1845   0.0000       4.307424       117.2110 
 1846   0.0000       4.309189       117.2590 
 1847   0.0000       4.313486       117.3759 
 1848   0.0000       4.315649       117.4348 
 1849   0.0000       4.320415       117.5645 
 1850   0.0000       4.326014       117.7168 
 1851   0.0000       4.333003       117.9070 
 1852   0.0000       4.333919       117.9319 
 1853   0.0000       4.339080       118.0724 
 1854   0.0000       4.346020       118.2612 
 1855   0.0000       4.346824       118.2831 
 1856   0.0000       4.348735       118.3351 
 1857   0.0000       4.354839       118.5012 
 1858   0.0000       4.356610       118.5494 
 1859   0.0000       4.362494       118.7095 
 1860   0.0000       4.369434       118.8983 
 1861   0.0000       4.374074       119.0246 
 1862   0.0000       4.376354       119.0867 
 1863   0.0000       4.383242       119.2741 
 1864   0.0000       4.385857       119.3452 
 1865   0.0000       4.390972       119.4844 
 1866   0.0000       4.398574       119.6913 
 1867   0.0000       4.400173       119.7348 
 1868   0.0000       4.403722       119.8314 
 1869   0.0000       4.406878       119.9173 
 1870   0.0000       4.410908       120.0269 
 1871   0.0000       4.415881       120.1622 
 1872   0.0000       4.422678       120.3472 
 1873   0.0000       4.424862       120.4066 
 1874   0.0000       4.430015       120.5468 
 1875   0.0000       4.432880       120.6248 
 1876   0.0000       4.437696       120.7558 
 1877   0.0000       4.442942       120.8986 
 1878   0.0000       4.446701       121.0009 
 1879   0.0000       4.459326       121.3444 
 1880   0.0000       4.460123       121.3661 
 1881   0.0000       4.462283       121.4249 
 1882   0.0000       4.467175       121.5580 
 1883   0.0000       4.473744       121.7368 
 1884   0.0000       4.481365       121.9441 
 1885   0.0000       4.481656       121.9521 
 1886   0.0000       4.484202       122.0213 
 1887   0.0000       4.488696       122.1436 
 1888   0.0000       4.494774       122.3090 
 1889   0.0000       4.498959       122.4229 
 1890   0.0000       4.503724       122.5526 
 1891   0.0000       4.506367       122.6245 
 1892   0.0000       4.514786       122.8536 
 1893   0.0000       4.520614       123.0121 
 1894   0.0000       4.525411       123.1427 
 1895   0.0000       4.533733       123.3691 
 1896   0.0000       4.536192       123.4361 
 1897   0.0000       4.540899       123.5641 
 1898   0.0000       4.547547       123.7451 
 1899   0.0000       4.559764       124.0775 
 1900   0.0000       4.573036       124.4386 
 1901   0.0000       4.574454       124.4772 
 1902   0.0000       4.579035       124.6019 
 1903   0.0000       4.582988       124.7095 
 1904   0.0000       4.584049       124.7383 
 1905   0.0000       4.591864       124.9510 
 1906   0.0000       4.597436       125.1026 
 1907   0.0000       4.599908       125.1699 
 1908   0.0000       4.604450       125.2935 
 1909   0.0000       4.610610       125.4611 
 1910   0.0000       4.612063       125.5006 
 1911   0.0000       4.616697       125.6267 
 1912   0.0000       4.627513       125.9210 
 1913   0.0000       4.632146       126.0471 
 1914   0.0000       4.634433       126.1093 
 1915   0.0000       4.640300       126.2690 
 1916   0.0000       4.642883       126.3393 
 1917   0.0000       4.649429       126.5174 
 1918   0.0000       4.652807       126.6093 
 1919   0.0000       4.653442       126.6266 
 1920   0.0000       4.657466       126.7361 
 1921   0.0000       4.661527       126.8466 
 1922   0.0000       4.664165       126.9184 
 1923   0.0000       4.669597       127.0662 
 1924   0.0000       4.674552       127.2010 
 1925   0.0000       4.675791       127.2347 
 1926   0.0000       4.677954       127.2936 
 1927   0.0000       4.681565       127.3919 
 1928   0.0000       4.683863       127.4544 
 1929   0.0000       4.686872       127.5363 
 1930   0.0000       4.690116       127.6245 
 1931   0.0000       4.695909       127.7822 
 1932   0.0000       4.699129       127.8698 
 1933   0.0000       4.700681       127.9120 
 1934   0.0000       4.703098       127.9778 
 1935   0.0000       4.705641       128.0470 
 1936   0.0000       4.710449       128.1778 
 1937   0.0000       4.712564       128.2354 
 1938   0.0000       4.716325       128.3377 
 1939   0.0000       4.720831       128.4603 
 1940   0.0000       4.725169       128.5784 
 1941   0.0000       4.726368       128.6110 
 1942   0.0000       4.729860       128.7060 
 1943   0.0000       4.731909       128.7618 
 1944   0.0000       4.735867       128.8695 
 1945   0.0000       4.739115       128.9579 
 1946   0.0000       4.741935       129.0346 
 1947   0.0000       4.744937       129.1163 
 1948   0.0000       4.745634       129.1353 
 1949   0.0000       4.748604       129.2161 
 1950   0.0000       4.751019       129.2818 
 1951   0.0000       4.754906       129.3876 
 1952   0.0000       4.757387       129.4551 
 1953   0.0000       4.759939       129.5245 
 1954   0.0000       4.763405       129.6188 
 1955   0.0000       4.765532       129.6767 
 1956   0.0000       4.768171       129.7485 
 1957   0.0000       4.773509       129.8938 
 1958   0.0000       4.774511       129.9210 
 1959   0.0000       4.777947       130.0145 
 1960   0.0000       4.779949       130.0690 
 1961   0.0000       4.783589       130.1681 
 1962   0.0000       4.784257       130.1862 
 1963   0.0000       4.785213       130.2123 
 1964   0.0000       4.788553       130.3031 
 1965   0.0000       4.789077       130.3174 
 1966   0.0000       4.792346       130.4064 
 1967   0.0000       4.795323       130.4874 
 1968   0.0000       4.796824       130.5282 
 1969   0.0000       4.804284       130.7312 
 1970   0.0000       4.806010       130.7782 
 1971   0.0000       4.810426       130.8984 
 1972   0.0000       4.812729       130.9610 
 1973   0.0000       4.814855       131.0189 
 1974   0.0000       4.816498       131.0636 
 1975   0.0000       4.818604       131.1209 
 1976   0.0000       4.822630       131.2304 
 1977   0.0000       4.824099       131.2704 
 1978   0.0000       4.827189       131.3545 
 1979   0.0000       4.828561       131.3918 
 1980   0.0000       4.830934       131.4564 
 1981   0.0000       4.834694       131.5587 
 1982   0.0000       4.836278       131.6018 
 1983   0.0000       4.838687       131.6674 
 1984   0.0000       4.841411       131.7415 
 1985   0.0000       4.843726       131.8045 
 1986   0.0000       4.844977       131.8385 
 1987   0.0000       4.847766       131.9144 
 1988   0.0000       4.849967       131.9743 
 1989   0.0000       4.852736       132.0497 
 1990   0.0000       4.856958       132.1646 
 1991   0.0000       4.863325       132.3378 
 1992   0.0000       4.866018       132.4111 
 1993   0.0000       4.866923       132.4357 
 1994   0.0000       4.872590       132.5899 
 1995   0.0000       4.879229       132.7706 
 1996   0.0000       4.879963       132.7905 
 1997   0.0000       4.880554       132.8066 
 1998   0.0000       4.880984       132.8183 
 1999   0.0000       4.888876       133.0331 
 2000   0.0000       4.889016       133.0369 
 2001   0.0000       4.890575       133.0793 
 2002   0.0000       4.896398       133.2378 
 2003   0.0000       4.897568       133.2696 
 2004   0.0000       4.898588       133.2974 
 2005   0.0000       4.901557       133.3781 
 2006   0.0000       4.905281       133.4795 
 2007   0.0000       4.905760       133.4925 
 2008   0.0000       4.909120       133.5839 
 2009   0.0000       4.911819       133.6574 
 2010   0.0000       4.912664       133.6804 
 2011   0.0000       4.920050       133.8814 
 2012   0.0000       4.922372       133.9446 
 2013   0.0000       4.925216       134.0219 
 2014   0.0000       4.929859       134.1483 
 2015   0.0000       4.930896       134.1765 
 2016   0.0000       4.932965       134.2328 
 2017   0.0000       4.934182       134.2659 
 2018   0.0000       4.938324       134.3786 
 2019   0.0000       4.941685       134.4701 
 2020   0.0000       4.944585       134.5490 
 2021   0.0000       4.945493       134.5737 
 2022   0.0000       4.951562       134.7389 
 2023   0.0000       4.957064       134.8886 
 2024   0.0000       4.959889       134.9654 
 2025   0.0000       4.961273       135.0031 
 2026   0.0000       4.962207       135.0285 
 2027   0.0000       4.967858       135.1823 
 2028   0.0000       4.977160       135.4354 
 2029   0.0000       4.982810       135.5892 
 2030   0.0000       4.982993       135.5941 
 2031   0.0000       4.989636       135.7749 
 2032   0.0000       4.990566       135.8002 
 2033   0.0000       4.995124       135.9242 
 2034   0.0000       4.999805       136.0516 
 2035   0.0000       5.004341       136.1750 
 2036   0.0000       5.009631       136.3190 
 2037   0.0000       5.013834       136.4334 
 2038   0.0000       5.015754       136.4856 
 2039   0.0000       5.020828       136.6237 
 2040   0.0000       5.026026       136.7651 
 2041   0.0000       5.029874       136.8698 
 2042   0.0000       5.036348       137.0460 
 2043   0.0000       5.038976       137.1175 
 2044   0.0000       5.044755       137.2748 
 2045   0.0000       5.047344       137.3452 
 2046   0.0000       5.050396       137.4283 
 2047   0.0000       5.051516       137.4587 
 2048   0.0000       5.055888       137.5777 
 2049   0.0000       5.061684       137.7354 
 2050   0.0000       5.063806       137.7932 
 2051   0.0000       5.067355       137.8898 
 2052   0.0000       5.070224       137.9678 
 2053   0.0000       5.071053       137.9904 
 2054   0.0000       5.074155       138.0748 
 2055   0.0000       5.078891       138.2036 
 2056   0.0000       5.085013       138.3702 
 2057   0.0000       5.090690       138.5247 
 2058   0.0000       5.092460       138.5729 
 2059   0.0000       5.096449       138.6814 
 2060   0.0000       5.101687       138.8240 
 2061   0.0000       5.102035       138.8334 
 2062   0.0000       5.109952       139.0489 
 2063   0.0000       5.115328       139.1952 
 2064   0.0000       5.118536       139.2824 
 2065   0.0000       5.124425       139.4427 
 2066   0.0000       5.128353       139.5496 
 2067   0.0000       5.135166       139.7350 
 2068   0.0000       5.141562       139.9090 
 2069   0.0000       5.150479       140.1517 
 2070   0.0000       5.152214       140.1989 
 2071   0.0000       5.153960       140.2464 
 2072   0.0000       5.159371       140.3936 
 2073   0.0000       5.161157       140.4422 
 2074   0.0000       5.169381       140.6660 
 2075   0.0000       5.175191       140.8241 
 2076   0.0000       5.178398       140.9114 
 2077   0.0000       5.180513       140.9689 
 2078   0.0000       5.186547       141.1331 
 2079   0.0000       5.187793       141.1670 
 2080   0.0000       5.203148       141.5849 
 2081   0.0000       5.205866       141.6588 
 2082   0.0000       5.213337       141.8621 
 2083   0.0000       5.216929       141.9599 
 2084   0.0000       5.221351       142.0802 
 2085   0.0000       5.234969       142.4508 
 2086   0.0000       5.238585       142.5491 
 2087   0.0000       5.244544       142.7113 
 2088   0.0000       5.245735       142.7437 
 2089   0.0000       5.257914       143.0751 
 2090   0.0000       5.260311       143.1403 
 2091   0.0000       5.269427       143.3884 
 2092   0.0000       5.271074       143.4332 
 2093   0.0000       5.278285       143.6294 
 2094   0.0000       5.285250       143.8190 
 2095   0.0000       5.290755       143.9688 
 2096   0.0000       5.292105       144.0055 
 2097   0.0000       5.299047       144.1944 
 2098   0.0000       5.300807       144.2423 
 2099   0.0000       5.304752       144.3496 
 2100   0.0000       5.309516       144.4793 
 2101   0.0000       5.315193       144.6338 
 2102   0.0000       5.326166       144.9323 
 2103   0.0000       5.331249       145.0707 
 2104   0.0000       5.339152       145.2857 
 2105   0.0000       5.343287       145.3982 
 2106   0.0000       5.349435       145.5655 
 2107   0.0000       5.357145       145.7753 
 2108   0.0000       5.360040       145.8541 
 2109   0.0000       5.369938       146.1234 
 2110   0.0000       5.375961       146.2873 
 2111   0.0000       5.393935       146.7764 
 2112   0.0000       5.398063       146.8888 
 2113   0.0000       5.410133       147.2172 
 2114   0.0000       5.416055       147.3784 
 2115   0.0000       5.431070       147.7869 
 2116   0.0000       5.436367       147.9311 
 2117   0.0000       5.444665       148.1569 
 2118   0.0000       5.449212       148.2806 
 2119   0.0000       5.465538       148.7248 
 2120   0.0000       5.474354       148.9648 
 2121   0.0000       5.485838       149.2772 
 2122   0.0000       5.500476       149.6756 
 2123   0.0000       5.503848       149.7673 
 2124   0.0000       5.506764       149.8467 
 2125   0.0000       5.512872       150.0129 
 2126   0.0000       5.514911       150.0684 
 2127   0.0000       5.531820       150.5285 
 2128   0.0000       5.540717       150.7706 
 2129   0.0000       5.551397       151.0612 
 2130   0.0000       5.557459       151.2262 
 2131   0.0000       5.577971       151.7843 
 2132   0.0000       5.585495       151.9890 
 2133   0.0000       5.599503       152.3702 
 2134   0.0000       5.610823       152.6783 
 2135   0.0000       5.613842       152.7604 
 2136   0.0000       5.632014       153.2549 
 2137   0.0000       5.633586       153.2977 
 2138   0.0000       5.639167       153.4495 
 2139   0.0000       5.652439       153.8107 
 2140   0.0000       5.682466       154.6278 
 2141   0.0000       5.690723       154.8525 
 2142   0.0000       5.698298       155.0586 
 2143   0.0000       5.703036       155.1875 
 2144   0.0000       5.705219       155.2469 
 2145   0.0000       5.715820       155.5354 
 2146   0.0000       5.721098       155.6790 
 2147   0.0000       5.729989       155.9209 
 2148   0.0000       5.736795       156.1061 
 2149   0.0000       5.748671       156.4293 
 2150   0.0000       5.753313       156.5556 
 2151   0.0000       5.755838       156.6243 
 2152   0.0000       5.759628       156.7274 
 2153   0.0000       5.764983       156.8732 
 2154   0.0000       5.771112       157.0399 
 2155   0.0000       5.773175       157.0961 
 2156   0.0000       5.785488       157.4311 
 2157   0.0000       5.802928       157.9057 
 2158   0.0000       5.805983       157.9888 
 2159   0.0000       5.819914       158.3679 
 2160   0.0000       5.823947       158.4777 
 2161   0.0000       5.828836       158.6107 
 2162   0.0000       5.832121       158.7001 
 2163   0.0000       5.847535       159.1195 
 2164   0.0000       5.853563       159.2836 
 2165   0.0000       5.880713       160.0223 
 2166   0.0000       5.885065       160.1408 
 2167   0.0000       5.895464       160.4237 
 2168   0.0000       5.900985       160.5740 
 2169   0.0000       5.912898       160.8981 
 2170   0.0000       5.924985       161.2270 
 2171   0.0000       5.934260       161.4794 
 2172   0.0000       5.948970       161.8797 
 2173   0.0000       5.959237       162.1591 
 2174   0.0000       5.967057       162.3719 
 2175   0.0000       5.969672       162.4430 
 2176   0.0000       5.973630       162.5507 
 2177   0.0000       5.982486       162.7917 
 2178   0.0000       5.988033       162.9427 
 2179   0.0000       5.992606       163.0671 
 2180   0.0000       5.996356       163.1691 
 2181   0.0000       5.998235       163.2203 
 2182   0.0000       6.004764       163.3979 
 2183   0.0000       6.008503       163.4997 
 2184   0.0000       6.011990       163.5946 
 2185   0.0000       6.018743       163.7783 
 2186   0.0000       6.021077       163.8418 
 2187   0.0000       6.022450       163.8792 
 2188   0.0000       6.024777       163.9425 
 2189   0.0000       6.026282       163.9835 
 2190   0.0000       6.027659       164.0209 
 2191   0.0000       6.032048       164.1404 
 2192   0.0000       6.035103       164.2235 
 2193   0.0000       6.038578       164.3181 
 2194   0.0000       6.041776       164.4051 
 2195   0.0000       6.044055       164.4671 
 2196   0.0000       6.045879       164.5167 
 2197   0.0000       6.047694       164.5661 
 2198   0.0000       6.054579       164.7535 
 2199   0.0000       6.057920       164.8444 
 2200   0.0000       6.062709       164.9747 
 2201   0.0000       6.066790       165.0858 
 2202   0.0000       6.069462       165.1584 
 2203   0.0000       6.070446       165.1852 
 2204   0.0000       6.073793       165.2763 
 2205   0.0000       6.078244       165.3974 
 2206   0.0000       6.081257       165.4794 
 2207   0.0000       6.084338       165.5633 
 2208   0.0000       6.085993       165.6083 
 2209   0.0000       6.091652       165.7623 
 2210   0.0000       6.092910       165.7965 
 2211   0.0000       6.100513       166.0034 
 2212   0.0000       6.103610       166.0877 
 2213   0.0000       6.106401       166.1636 
 2214   0.0000       6.113880       166.3671 
 2215   0.0000       6.118005       166.4794 
 2216   0.0000       6.127458       166.7366 
 2217   0.0000       6.131331       166.8420 
 2218   0.0000       6.133763       166.9082 
 2219   0.0000       6.146045       167.2424 
 2220   0.0000       6.151490       167.3905 
 2221   0.0000       6.155928       167.5113 
 2222   0.0000       6.159955       167.6209 
 2223   0.0000       6.165345       167.7676 
 2224   0.0000       6.167608       167.8292 
 2225   0.0000       6.171205       167.9270 
 2226   0.0000       6.178193       168.1172 
 2227   0.0000       6.181390       168.2042 
 2228   0.0000       6.193053       168.5215 
 2229   0.0000       6.194599       168.5636 
 2230   0.0000       6.200711       168.7299 
 2231   0.0000       6.206275       168.8813 
 2232   0.0000       6.212776       169.0582 
 2233   0.0000       6.216211       169.1517 
 2234   0.0000       6.226504       169.4318 
 2235   0.0000       6.232902       169.6059 
 2236   0.0000       6.239147       169.7758 
 2237   0.0000       6.248172       170.0214 
 2238   0.0000       6.256578       170.2501 
 2239   0.0000       6.262677       170.4161 
 2240   0.0000       6.267861       170.5572 
 2241   0.0000       6.273731       170.7169 
 2242   0.0000       6.275962       170.7776 
 2243   0.0000       6.277442       170.8179 
 2244   0.0000       6.284855       171.0196 
 2245   0.0000       6.291757       171.2074 
 2246   0.0000       6.294803       171.2903 
 2247   0.0000       6.302396       171.4969 
 2248   0.0000       6.310739       171.7239 
 2249   0.0000       6.327197       172.1718 
 2250   0.0000       6.330977       172.2746 
 2251   0.0000       6.340272       172.5276 
 2252   0.0000       6.347646       172.7282 
 2253   0.0000       6.353325       172.8828 
 2254   0.0000       6.354243       172.9078 
 2255   0.0000       6.366168       173.2322 
 2256   0.0000       6.373108       173.4211 
 2257   0.0000       6.385123       173.7480 
 2258   0.0000       6.394242       173.9962 
 2259   0.0000       6.401642       174.1975 
 2260   0.0000       6.417384       174.6259 
 2261   0.0000       6.429174       174.9467 
 2262   0.0000       6.433699       175.0699 
 2263   0.0000       6.436861       175.1559 
 2264   0.0000       6.443746       175.3432 
 2265   0.0000       6.446769       175.4255 
 2266   0.0000       6.449672       175.5045 
 2267   0.0000       6.460263       175.7927 
 2268   0.0000       6.470288       176.0655 
 2269   0.0000       6.476193       176.2262 
 2270   0.0000       6.480027       176.3305 
 2271   0.0000       6.483729       176.4312 
 2272   0.0000       6.483995       176.4385 
 2273   0.0000       6.487655       176.5381 
 2274   0.0000       6.494312       176.7192 
 2275   0.0000       6.497243       176.7990 
 2276   0.0000       6.501476       176.9142 
 2277   0.0000       6.506178       177.0421 
 2278   0.0000       6.510074       177.1481 
 2279   0.0000       6.515522       177.2964 
 2280   0.0000       6.518375       177.3740 
 2281   0.0000       6.525542       177.5690 
 2282   0.0000       6.526402       177.5924 
 2283   0.0000       6.537392       177.8915 
 2284   0.0000       6.542835       178.0396 
 2285   0.0000       6.548324       178.1889 
 2286   0.0000       6.549979       178.2340 
 2287   0.0000       6.550385       178.2450 
 2288   0.0000       6.552630       178.3061 
 2289   0.0000       6.553463       178.3288 
 2290   0.0000       6.557022       178.4256 
 2291   0.0000       6.559676       178.4978 
 2292   0.0000       6.561960       178.5600 
 2293   0.0000       6.562937       178.5866 
 2294   0.0000       6.563958       178.6144 
 2295   0.0000       6.565777       178.6639 
 2296   0.0000       6.567825       178.7196 
 2297   0.0000       6.570421       178.7902 
 2298   0.0000       6.571107       178.8089 
 2299   0.0000       6.573819       178.8827 
 2300   0.0000       6.577412       178.9805 
 2301   0.0000       6.579993       179.0507 
 2302   0.0000       6.581129       179.0816 
 2303   0.0000       6.583602       179.1489 
 2304   0.0000       6.585995       179.2140 
 2305   0.0000       6.591011       179.3505 
 2306   0.0000       6.593753       179.4251 
 2307   0.0000       6.597149       179.5176 
 2308   0.0000       6.600447       179.6073 
 2309   0.0000       6.602506       179.6633 
 2310   0.0000       6.611371       179.9046 
 2311   0.0000       6.612719       179.9412 
 2312   0.0000       6.614654       179.9939 
 2313   0.0000       6.619187       180.1172 
 2314   0.0000       6.623136       180.2247 
 2315   0.0000       6.624324       180.2570 
 2316   0.0000       6.626225       180.3088 
 2317   0.0000       6.626856       180.3259 
 2318   0.0000       6.629808       180.4062 
 2319   0.0000       6.630622       180.4284 
 2320   0.0000       6.631702       180.4578 
 2321   0.0000       6.634959       180.5464 
 2322   0.0000       6.637721       180.6216 
 2323   0.0000       6.638736       180.6492 
 2324   0.0000       6.640960       180.7097 
 2325   0.0000       6.643554       180.7803 
 2326   0.0000       6.646532       180.8613 
 2327   0.0000       6.648867       180.9249 
 2328   0.0000       6.650526       180.9700 
 2329   0.0000       6.652712       181.0295 
 2330   0.0000       6.655577       181.1074 
 2331   0.0000       6.656537       181.1336 
 2332   0.0000       6.658855       181.1967 
 2333   0.0000       6.660666       181.2459 
 2334   0.0000       6.663381       181.3198 
 2335   0.0000       6.664525       181.3509 
 2336   0.0000       6.665806       181.3858 
 2337   0.0000       6.668071       181.4474 
 2338   0.0000       6.671067       181.5290 
 2339   0.0000       6.673284       181.5893 
 2340   0.0000       6.674721       181.6284 
 2341   0.0000       6.676479       181.6762 
 2342   0.0000       6.678184       181.7226 
 2343   0.0000       6.678878       181.7415 
 2344   0.0000       6.682890       181.8507 
 2345   0.0000       6.683477       181.8667 
 2346   0.0000       6.686530       181.9497 
 2347   0.0000       6.688227       181.9959 
 2348   0.0000       6.691873       182.0951 
 2349   0.0000       6.692846       182.1216 
 2350   0.0000       6.694214       182.1588 
 2351   0.0000       6.694573       182.1686 
 2352   0.0000       6.698006       182.2620 
 2353   0.0000       6.700363       182.3261 
 2354   0.0000       6.702272       182.3781 
 2355   0.0000       6.704157       182.4294 
 2356   0.0000       6.708773       182.5550 
 2357   0.0000       6.711881       182.6396 
 2358   0.0000       6.713077       182.6721 
 2359   0.0000       6.714992       182.7242 
 2360   0.0000       6.717188       182.7840 
 2361   0.0000       6.719581       182.8491 
 2362   0.0000       6.721532       182.9022 
 2363   0.0000       6.722888       182.9391 
 2364   0.0000       6.723767       182.9630 
 2365   0.0000       6.728854       183.1014 
 2366   0.0000       6.732155       183.1912 
 2367   0.0000       6.735841       183.2916 
 2368   0.0000       6.738745       183.3706 
 2369   0.0000       6.740414       183.4160 
 2370   0.0000       6.741429       183.4436 
 2371   0.0000       6.742532       183.4736 
 2372   0.0000       6.743590       183.5024 
 2373   0.0000       6.744628       183.5307 
 2374   0.0000       6.748970       183.6488 
 2375   0.0000       6.749851       183.6728 
 2376   0.0000       6.751022       183.7047 
 2377   0.0000       6.753169       183.7631 
 2378   0.0000       6.754991       183.8127 
 2379   0.0000       6.756636       183.8574 
 2380   0.0000       6.762122       184.0067 
 2381   0.0000       6.764971       184.0842 
 2382   0.0000       6.767469       184.1522 
 2383   0.0000       6.769503       184.2075 
 2384   0.0000       6.770841       184.2439 
 2385   0.0000       6.772825       184.2979 
 2386   0.0000       6.774201       184.3354 
 2387   0.0000       6.775429       184.3688 
 2388   0.0000       6.778020       184.4393 
 2389   0.0000       6.781136       184.5241 
 2390   0.0000       6.784179       184.6069 
 2391   0.0000       6.785190       184.6344 
 2392   0.0000       6.786366       184.6664 
 2393   0.0000       6.787685       184.7023 
 2394   0.0000       6.789762       184.7588 
 2395   0.0000       6.794202       184.8796 
 2396   0.0000       6.796764       184.9493 
 2397   0.0000       6.798350       184.9925 
 2398   0.0000       6.801087       185.0670 
 2399   0.0000       6.803100       185.1218 
 2400   0.0000       6.805813       185.1956 
 2401   0.0000       6.806395       185.2114 
 2402   0.0000       6.808040       185.2562 
 2403   0.0000       6.809892       185.3066 
 2404   0.0000       6.812501       185.3776 
 2405   0.0000       6.816027       185.4735 
 2406   0.0000       6.818002       185.5273 
 2407   0.0000       6.821962       185.6350 
 2408   0.0000       6.824203       185.6960 
 2409   0.0000       6.828320       185.8080 
 2410   0.0000       6.828350       185.8088 
 2411   0.0000       6.832487       185.9214 
 2412   0.0000       6.834510       185.9765 
 2413   0.0000       6.838287       186.0793 
 2414   0.0000       6.841744       186.1733 
 2415   0.0000       6.844670       186.2529 
 2416   0.0000       6.846457       186.3016 
 2417   0.0000       6.848793       186.3651 
 2418   0.0000       6.849823       186.3932 
 2419   0.0000       6.852035       186.4533 
 2420   0.0000       6.854153       186.5110 
 2421   0.0000       6.857258       186.5955 
 2422   0.0000       6.857522       186.6027 
 2423   0.0000       6.859316       186.6515 
 2424   0.0000       6.861563       186.7126 
 2425   0.0000       6.862720       186.7441 
 2426   0.0000       6.865070       186.8080 
 2427   0.0000       6.866693       186.8522 
 2428   0.0000       6.868773       186.9088 
 2429   0.0000       6.873785       187.0452 
 2430   0.0000       6.875004       187.0784 
 2431   0.0000       6.877060       187.1343 
 2432   0.0000       6.879868       187.2107 
 2433   0.0000       6.886092       187.3801 
 2434   0.0000       6.886477       187.3906 
 2435   0.0000       6.888336       187.4411 
 2436   0.0000       6.889948       187.4850 
 2437   0.0000       6.892650       187.5585 
 2438   0.0000       6.894055       187.5968 
 2439   0.0000       6.898564       187.7195 
 2440   0.0000       6.902007       187.8132 
 2441   0.0000       6.903149       187.8442 
 2442   0.0000       6.907374       187.9592 
 2443   0.0000       6.910681       188.0492 
 2444   0.0000       6.913312       188.1208 
 2445   0.0000       6.916579       188.2097 
 2446   0.0000       6.919749       188.2959 
 2447   0.0000       6.922714       188.3766 
 2448   0.0000       6.928829       188.5430 
 2449   0.0000       6.932283       188.6370 
 2450   0.0000       6.935693       188.7298 
 2451   0.0000       6.937569       188.7808 
 2452   0.0000       6.942524       188.9157 
 2453   0.0000       6.943616       188.9454 
 2454   0.0000       6.947991       189.0644 
 2455   0.0000       6.951469       189.1591 
 2456   0.0000       6.962082       189.4479 
 2457   0.0000       6.971175       189.6953 
 2458   0.0000       6.975523       189.8136 
 2459   0.0000       6.981909       189.9874 
 2460   0.0000       6.988665       190.1713 
 2461   0.0000       6.993680       190.3077 
 2462   0.0000       6.995048       190.3449 
 2463   0.0000       7.000455       190.4921 
 2464   0.0000       7.007267       190.6774 
 2465   0.0000       7.009158       190.7289 
 2466   0.0000       7.015202       190.8934 
 2467   0.0000       7.025389       191.1705 
 2468   0.0000       7.028185       191.2466 
 2469   0.0000       7.031499       191.3368 
 2470   0.0000       7.037688       191.5052 
 2471   0.0000       7.041023       191.5960 
 2472   0.0000       7.048461       191.7984 
 2473   0.0000       7.056047       192.0048 
 2474   0.0000       7.061594       192.1558 
 2475   0.0000       7.065468       192.2612 
 2476   0.0000       7.074434       192.5051 
 2477   0.0000       7.075634       192.5378 
 2478   0.0000       7.083536       192.7528 
 2479   0.0000       7.088153       192.8784 
 2480   0.0000       7.098288       193.1542 
 2481   0.0000       7.107599       193.4076 
 2482   0.0000       7.111536       193.5147 
 2483   0.0000       7.123788       193.8481 
 2484   0.0000       7.126785       193.9297 
 2485   0.0000       7.139794       194.2837 
 2486   0.0000       7.140909       194.3140 
 2487   0.0000       7.146183       194.4575 
 2488   0.0000       7.156413       194.7359 
 2489   0.0000       7.160260       194.8406 
 2490   0.0000       7.165088       194.9719 
 2491   0.0000       7.172271       195.1674 
 2492   0.0000       7.175664       195.2598 
 2493   0.0000       7.183957       195.4854 
 2494   0.0000       7.194742       195.7789 
 2495   0.0000       7.196933       195.8385 
 2496   0.0000       7.201905       195.9738 
 2497   0.0000       7.214196       196.3082 
 2498   0.0000       7.225492       196.6156 
 2499   0.0000       7.227804       196.6785 
 2500   0.0000       7.234505       196.8609 
 2501   0.0000       7.236245       196.9082 
 2502   0.0000       7.237607       196.9453 
 2503   0.0000       7.246983       197.2004 
 2504   0.0000       7.255081       197.4208 
 2505   0.0000       7.259692       197.5463 
 2506   0.0000       7.265584       197.7066 
 2507   0.0000       7.269834       197.8222 
 2508   0.0000       7.278937       198.0699 
 2509   0.0000       7.290806       198.3929 
 2510   0.0000       7.298293       198.5966 
 2511   0.0000       7.302443       198.7096 
 2512   0.0000       7.306371       198.8165 
 2513   0.0000       7.307109       198.8365 
 2514   0.0000       7.307691       198.8524 
 2515   0.0000       7.310980       198.9419 
 2516   0.0000       7.312004       198.9697 
 2517   0.0000       7.314994       199.0511 
 2518   0.0000       7.328739       199.4251 
 2519   0.0000       7.330740       199.4796 
 2520   0.0000       7.341963       199.7850 
 2521   0.0000       7.343633       199.8304 
 2522   0.0000       7.353307       200.0936 
 2523   0.0000       7.359855       200.2718 
 2524   0.0000       7.362786       200.3516 
 2525   0.0000       7.365455       200.4242 
 2526   0.0000       7.374907       200.6814 
 2527   0.0000       7.377178       200.7432 
 2528   0.0000       7.392894       201.1709 
 2529   0.0000       7.401773       201.4125 
 2530   0.0000       7.404269       201.4804 
 2531   0.0000       7.408627       201.5990 
 2532   0.0000       7.414659       201.7631 
 2533   0.0000       7.418828       201.8766 
 2534   0.0000       7.422638       201.9802 
 2535   0.0000       7.424756       202.0379 
 2536   0.0000       7.427930       202.1243 
 2537   0.0000       7.428696       202.1451 
 2538   0.0000       7.439609       202.4421 
 2539   0.0000       7.441667       202.4981 
 2540   0.0000       7.447487       202.6564 
 2541   0.0000       7.452050       202.7806 
 2542   0.0000       7.459396       202.9805 
 2543   0.0000       7.462193       203.0566 
 2544   0.0000       7.468161       203.2190 
 2545   0.0000       7.483816       203.6450 
 2546   0.0000       7.488222       203.7649 
 2547   0.0000       7.494729       203.9419 
 2548   0.0000       7.495401       203.9602 
 2549   0.0000       7.501837       204.1354 
 2550   0.0000       7.503859       204.1904 
 2551   0.0000       7.505382       204.2318 
 2552   0.0000       7.511050       204.3861 
 2553   0.0000       7.516007       204.5209 
 2554   0.0000       7.520742       204.6498 
 2555   0.0000       7.526218       204.7988 
 2556   0.0000       7.534324       205.0194 
 2557   0.0000       7.537698       205.1112 
 2558   0.0000       7.546440       205.3491 
 2559   0.0000       7.555551       205.5970 
 2560   0.0000       7.560697       205.7370 
 2561   0.0000       7.581261       206.2966 
 2562   0.0000       7.597303       206.7331 
 2563   0.0000       7.614311       207.1959 
 2564   0.0000       7.650418       208.1785 
 2565   0.0000       7.669730       208.7040 
 2566   0.0000       7.723698       210.1725 
 2567   0.0000       7.764184       211.2742 
 2568   0.0000       7.906081       215.1354 
 2569   0.0000       7.940650       216.0761 
 2570   0.0000       7.975687       217.0295 
 2571   0.0000       8.038891       218.7493 
 2572   0.0000       8.058578       219.2850 
 2573   0.0000       8.069322       219.5774 
 2574   0.0000       8.085465       220.0167 
 2575   0.0000       8.128037       221.1751 
 2576   0.0000       8.134799       221.3591 
 2577   0.0000       8.144421       221.6210 
 2578   0.0000       8.163161       222.1309 
 2579   0.0000       8.168604       222.2790 
 2580   0.0000       8.179999       222.5891 
 2581   0.0000       8.210296       223.4135 
 2582   0.0000       8.218561       223.6384 
 2583   0.0000       8.224752       223.8069 
 2584   0.0000       8.237409       224.1513 
 2585   0.0000       8.257103       224.6872 
 2586   0.0000       8.270677       225.0566 
 2587   0.0000       8.279651       225.3008 
 2588   0.0000       8.283472       225.4047 
 2589   0.0000       8.285839       225.4691 
 2590   0.0000       8.288991       225.5549 
 2591   0.0000       8.298685       225.8187 
 2592   0.0000       8.301575       225.8973 
 2593   0.0000       8.309644       226.1169 
 2594   0.0000       8.323288       226.4882 
 2595   0.0000       8.338095       226.8911 
 2596   0.0000       8.356338       227.3875 
 2597   0.0000       8.406381       228.7493 
 2598   0.0000       8.454593       230.0612 
 2599   0.0000       8.493385       231.1168 
 2600   0.0000      12.254084       333.4506 
 2601   0.0000      12.523372       340.7783 
 2602   0.0000      12.988581       353.4373 
 2603   0.0000      13.087944       356.1411 
 2604   0.0000      13.212692       359.5356 
 2605   0.0000      13.254905       360.6843 
 2606   0.0000      13.294843       361.7711 
 2607   0.0000      13.410752       364.9251 
 2608   0.0000      13.561513       369.0275 
 2609   0.0000      13.594116       369.9147 
 2610   0.0000      13.669466       371.9651 
 2611   0.0000      13.695048       372.6612 
 2612   0.0000      13.767315       374.6277 
 2613   0.0000      13.830556       376.3486 
 2614   0.0000      13.859017       377.1230 
 2615   0.0000      13.879168       377.6714 
 2616   0.0000      14.079014       383.1094 
 2617   0.0000      14.155530       385.1916 
 2618   0.0000      14.220062       386.9476 
 2619   0.0000      14.242948       387.5703 
 2620   0.0000      14.297247       389.0479 
 2621   0.0000      14.347577       390.4174 
 2622   0.0000      14.390508       391.5856 
 2623   0.0000      14.396427       391.7467 
 2624   0.0000      14.496380       394.4666 
 2625   0.0000      14.784515       402.3071 
 2626   0.0000      14.798451       402.6863 
 2627   0.0000      14.850266       404.0963 
 2628   0.0000      15.032543       409.0563 
 2629   0.0000      15.075737       410.2317 
 2630   0.0000      15.217963       414.1018 
 2631   0.0000      15.427182       419.7950 
 2632   0.0000      15.714800       427.6214 
 2633   0.0000      16.169273       439.9883 
 2634   0.0000      16.578848       451.1334 
 2635   0.0000      17.195981       467.9264 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.139271
   1 H :    0.156614
   2 H :    0.213300
   3 C :   -0.102094
   4 H :    0.187286
   5 H :    0.162000
   6 C :   -0.266478
   7 H :    0.142397
   8 H :    0.170140
   9 C :   -0.440253
  10 H :    0.184503
  11 H :    0.177844
  12 O :   -0.516099
  13 H :    0.294211
  14 O :   -0.721744
  15 H :    0.351447
  16 O :   -0.648042
  17 H :    0.307139
  18 H :    0.304132
  19 O :   -0.417336
  20 H :    0.153137
  21 H :    0.237731
  22 O :   -0.524961
  23 H :    0.261332
  24 H :    0.251970
  25 O :   -0.572137
  26 H :    0.311473
  27 H :    0.281721
  28 O :   -0.483632
  29 H :    0.276165
  30 H :    0.185403
  31 O :   -0.527561
  32 H :    0.271470
  33 H :    0.270801
  34 O :   -0.746019
  35 H :    0.361232
  36 H :    0.371797
  37 O :   -0.473162
  38 H :    0.251986
  39 H :    0.248646
  40 O :   -0.640433
  41 H :    0.309602
  42 H :    0.358262
  43 O :   -0.591486
  44 H :    0.279081
  45 H :    0.285763
  46 O :   -0.473454
  47 H :    0.222192
  48 H :    0.280131
  49 O :   -0.672423
  50 H :    0.336700
  51 H :    0.335387
  52 O :   -0.544620
  53 H :    0.274592
  54 H :    0.249423
  55 O :   -0.673247
  56 H :    0.328950
  57 H :    0.361550
  58 O :   -0.621781
  59 H :    0.331638
  60 H :    0.285071
  61 O :   -0.495958
  62 H :    0.258081
  63 H :    0.257033
  64 O :   -0.427221
  65 H :    0.228033
  66 H :    0.208204
  67 O :   -0.536790
  68 H :    0.333530
  69 H :    0.265039
  70 O :   -0.533755
  71 H :    0.255840
  72 H :    0.294524
  73 O :   -0.530568
  74 H :    0.250451
  75 H :    0.290671
  76 O :   -0.632351
  77 H :    0.306470
  78 H :    0.298841
  79 O :   -0.404340
  80 H :    0.247656
  81 H :    0.224260
  82 O :   -0.691639
  83 H :    0.379195
  84 H :    0.332182
  85 O :   -0.563164
  86 H :    0.306149
  87 H :    0.243783
  88 O :   -0.474160
  89 H :    0.239755
  90 H :    0.235691
  91 O :   -0.637913
  92 H :    0.322729
  93 H :    0.302839
  94 O :   -0.635902
  95 H :    0.357084
  96 H :    0.282319
  97 O :   -0.611101
  98 H :    0.328947
  99 H :    0.327312
 100 O :   -0.509614
 101 H :    0.289232
 102 H :    0.229868
 103 O :   -0.567524
 104 H :    0.244922
 105 H :    0.283375
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.665229
   1 H :    0.150797
   2 H :    0.180817
   3 C :   -0.418475
   4 H :    0.172068
   5 H :    0.195857
   6 C :   -0.411201
   7 H :    0.170655
   8 H :    0.193553
   9 C :   -0.583676
  10 H :    0.141830
  11 H :    0.111663
  12 O :    0.291658
  13 H :   -0.081156
  14 O :    0.256976
  15 H :   -0.023897
  16 O :    0.229489
  17 H :   -0.124389
  18 H :   -0.110336
  19 O :    0.320064
  20 H :   -0.128097
  21 H :   -0.199054
  22 O :    0.339347
  23 H :   -0.137387
  24 H :   -0.187969
  25 O :    0.342143
  26 H :   -0.119170
  27 H :   -0.168509
  28 O :    0.283022
  29 H :   -0.131075
  30 H :   -0.148195
  31 O :    0.233333
  32 H :   -0.096943
  33 H :   -0.117197
  34 O :    0.118040
  35 H :   -0.064391
  36 H :   -0.107869
  37 O :    0.282114
  38 H :   -0.113388
  39 H :   -0.094326
  40 O :    0.125311
  41 H :   -0.055585
  42 H :   -0.002797
  43 O :    0.190257
  44 H :   -0.182382
  45 H :   -0.086258
  46 O :    0.250973
  47 H :   -0.087101
  48 H :   -0.073395
  49 O :    0.091343
  50 H :   -0.050212
  51 H :   -0.093748
  52 O :    0.176406
  53 H :   -0.118021
  54 H :   -0.098849
  55 O :    0.221440
  56 H :   -0.121463
  57 H :   -0.045924
  58 O :    0.221681
  59 H :   -0.170388
  60 H :   -0.118443
  61 O :    0.278011
  62 H :   -0.126141
  63 H :   -0.103090
  64 O :    0.263291
  65 H :   -0.073769
  66 H :   -0.164681
  67 O :    0.315375
  68 H :   -0.048416
  69 H :   -0.137808
  70 O :    0.221523
  71 H :   -0.181143
  72 H :   -0.056397
  73 O :    0.208209
  74 H :   -0.094969
  75 H :   -0.089167
  76 O :    0.154400
  77 H :   -0.168151
  78 H :   -0.102382
  79 O :    0.397315
  80 H :   -0.094596
  81 H :   -0.094499
  82 O :    0.085925
  83 H :   -0.013505
  84 H :   -0.037623
  85 O :    0.156378
  86 H :   -0.126913
  87 H :   -0.113633
  88 O :    0.314202
  89 H :   -0.098944
  90 H :   -0.197023
  91 O :    0.255494
  92 H :   -0.089571
  93 H :   -0.147255
  94 O :    0.138354
  95 H :   -0.041865
  96 H :   -0.112902
  97 O :    0.187668
  98 H :   -0.058027
  99 H :   -0.094121
 100 O :    0.298781
 101 H :   -0.160036
 102 H :   -0.143439
 103 O :    0.244390
 104 H :   -0.259968
 105 H :   -0.043624
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.591664  s :     2.591664
      pz      :     0.819546  p :     2.539602
      px      :     0.824591
      py      :     0.895465
      dz2     :     0.234951  d :     1.053850
      dxz     :     0.251050
      dyz     :     0.224565
      dx2y2   :     0.147820
      dxy     :     0.195463
      f0      :     0.085356  f :     0.480114
      f+1     :     0.085656
      f-1     :     0.072846
      f+2     :     0.090508
      f-2     :     0.072775
      f+3     :     0.039486
      f-3     :     0.033487
  1 H s       :     0.674625  s :     0.674625
      pz      :     0.040628  p :     0.147798
      px      :     0.041943
      py      :     0.065227
      dz2     :     0.003462  d :     0.026780
      dxz     :     0.002573
      dyz     :     0.007226
      dx2y2   :     0.005735
      dxy     :     0.007784
  2 H s       :     0.658836  s :     0.658836
      pz      :     0.031863  p :     0.137003
      px      :     0.059285
      py      :     0.045854
      dz2     :     0.002569  d :     0.023344
      dxz     :     0.005178
      dyz     :     0.002465
      dx2y2   :     0.006811
      dxy     :     0.006320
  3 C s       :     2.582706  s :     2.582706
      pz      :     0.871084  p :     2.611237
      px      :     0.882139
      py      :     0.858013
      dz2     :     0.125747  d :     0.870541
      dxz     :     0.222067
      dyz     :     0.168794
      dx2y2   :     0.197130
      dxy     :     0.156803
      f0      :     0.036144  f :     0.353992
      f+1     :     0.068838
      f-1     :     0.042262
      f+2     :     0.062664
      f-2     :     0.043796
      f+3     :     0.070477
      f-3     :     0.029811
  4 H s       :     0.649002  s :     0.649002
      pz      :     0.053893  p :     0.151058
      px      :     0.055458
      py      :     0.041707
      dz2     :     0.005977  d :     0.027872
      dxz     :     0.007544
      dyz     :     0.005242
      dx2y2   :     0.004138
      dxy     :     0.004971
  5 H s       :     0.646507  s :     0.646507
      pz      :     0.039973  p :     0.133331
      px      :     0.036992
      py      :     0.056366
      dz2     :     0.003733  d :     0.024305
      dxz     :     0.003267
      dyz     :     0.006477
      dx2y2   :     0.005415
      dxy     :     0.005412
  6 C s       :     2.566944  s :     2.566944
      pz      :     0.884340  p :     2.602178
      px      :     0.864196
      py      :     0.853641
      dz2     :     0.207333  d :     0.878380
      dxz     :     0.237391
      dyz     :     0.151211
      dx2y2   :     0.184064
      dxy     :     0.098382
      f0      :     0.063843  f :     0.363698
      f+1     :     0.078991
      f-1     :     0.051820
      f+2     :     0.059930
      f-2     :     0.044954
      f+3     :     0.029144
      f-3     :     0.035016
  7 H s       :     0.642982  s :     0.642982
      pz      :     0.040712  p :     0.155757
      px      :     0.039964
      py      :     0.075081
      dz2     :     0.003140  d :     0.030607
      dxz     :     0.000244
      dyz     :     0.009617
      dx2y2   :     0.008161
      dxy     :     0.009444
  8 H s       :     0.631755  s :     0.631755
      pz      :     0.049049  p :     0.146858
      px      :     0.058774
      py      :     0.039035
      dz2     :     0.006271  d :     0.027833
      dxz     :     0.007119
      dyz     :     0.002708
      dx2y2   :     0.006426
      dxy     :     0.005309
  9 C s       :     2.578449  s :     2.578449
      pz      :     0.912783  p :     2.528704
      px      :     0.759344
      py      :     0.856576
      dz2     :     0.204974  d :     1.015192
      dxz     :     0.284600
      dyz     :     0.150823
      dx2y2   :     0.221461
      dxy     :     0.153334
      f0      :     0.070342  f :     0.461331
      f+1     :     0.084629
      f-1     :     0.055143
      f+2     :     0.054654
      f-2     :     0.068093
      f+3     :     0.077795
      f-3     :     0.050674
 10 H s       :     0.681533  s :     0.681533
      pz      :     0.040890  p :     0.148353
      px      :     0.032040
      py      :     0.075424
      dz2     :     0.003482  d :     0.028284
      dxz     :     0.000600
      dyz     :     0.008874
      dx2y2   :     0.007995
      dxy     :     0.007334
 11 H s       :     0.683660  s :     0.683660
      pz      :     0.064291  p :     0.170817
      px      :     0.059491
      py      :     0.047035
      dz2     :     0.008424  d :     0.033861
      dxz     :     0.008217
      dyz     :     0.002957
      dx2y2   :     0.007009
      dxy     :     0.007253
 12 O s       :     3.133119  s :     3.133119
      pz      :     1.474067  p :     4.228266
      px      :     1.249417
      py      :     1.504782
      dz2     :     0.035299  d :     0.283861
      dxz     :     0.084668
      dyz     :     0.024670
      dx2y2   :     0.083226
      dxy     :     0.055998
      f0      :     0.004633  f :     0.063096
      f+1     :     0.011712
      f-1     :     0.004070
      f+2     :     0.008271
      f-2     :     0.010011
      f+3     :     0.016497
      f-3     :     0.007901
 13 H s       :     0.566314  s :     0.566314
      pz      :     0.153288  p :     0.417904
      px      :     0.158443
      py      :     0.106173
      dz2     :     0.021581  d :     0.096937
      dxz     :     0.026142
      dyz     :     0.011436
      dx2y2   :     0.016232
      dxy     :     0.021547
 14 O s       :     3.152916  s :     3.152916
      pz      :     1.400014  p :     4.205491
      px      :     1.345341
      py      :     1.460136
      dz2     :     0.078910  d :     0.314512
      dxz     :     0.070838
      dyz     :     0.074406
      dx2y2   :     0.030706
      dxy     :     0.059651
      f0      :     0.013658  f :     0.070105
      f+1     :     0.014604
      f-1     :     0.009455
      f+2     :     0.009759
      f-2     :     0.014967
      f+3     :     0.002827
      f-3     :     0.004835
 15 H s       :     0.529868  s :     0.529868
      pz      :     0.101905  p :     0.407861
      px      :     0.149413
      py      :     0.156544
      dz2     :     0.010204  d :     0.086168
      dxz     :     0.017920
      dyz     :     0.013505
      dx2y2   :     0.024025
      dxy     :     0.020514
 16 O s       :     3.191777  s :     3.191777
      pz      :     1.427214  p :     4.436081
      px      :     1.419852
      py      :     1.589015
      dz2     :     0.058298  d :     0.123091
      dxz     :     0.010103
      dyz     :     0.010005
      dx2y2   :     0.024438
      dxy     :     0.020246
      f0      :     0.004898  f :     0.019561
      f+1     :     0.003891
      f-1     :     0.003646
      f+2     :     0.001189
      f-2     :     0.000172
      f+3     :     0.003462
      f-3     :     0.002304
 17 H s       :     0.606271  s :     0.606271
      pz      :     0.081801  p :     0.421895
      px      :     0.232173
      py      :     0.107920
      dz2     :     0.009449  d :     0.096223
      dxz     :     0.024526
      dyz     :     0.002445
      dx2y2   :     0.027778
      dxy     :     0.032024
 18 H s       :     0.601461  s :     0.601461
      pz      :     0.216945  p :     0.415817
      px      :     0.087391
      py      :     0.111481
      dz2     :     0.033642  d :     0.093058
      dxz     :     0.022486
      dyz     :     0.028277
      dx2y2   :     0.004819
      dxy     :     0.003833
 19 O s       :     3.143878  s :     3.143878
      pz      :     1.311206  p :     4.393973
      px      :     1.616321
      py      :     1.466446
      dz2     :     0.040202  d :     0.121964
      dxz     :     0.012854
      dyz     :     0.035782
      dx2y2   :     0.024730
      dxy     :     0.008396
      f0      :     0.005922  f :     0.020121
      f+1     :     0.002517
      f-1     :     0.003789
      f+2     :     0.003635
      f-2     :     0.000980
      f+3     :     0.000630
      f-3     :     0.002649
 20 H s       :     0.630769  s :     0.630769
      pz      :     0.162536  p :     0.391287
      px      :     0.124765
      py      :     0.103985
      dz2     :     0.032188  d :     0.106041
      dxz     :     0.035580
      dyz     :     0.033490
      dx2y2   :     0.002282
      dxy     :     0.002501
 21 H s       :     0.606132  s :     0.606132
      pz      :     0.101994  p :     0.484984
      px      :     0.121363
      py      :     0.261627
      dz2     :     0.018894  d :     0.107938
      dxz     :     0.007003
      dyz     :     0.024822
      dx2y2   :     0.024975
      dxy     :     0.032243
 22 O s       :     3.151548  s :     3.151548
      pz      :     1.462668  p :     4.381158
      px      :     1.384627
      py      :     1.533863
      dz2     :     0.005275  d :     0.105347
      dxz     :     0.035420
      dyz     :     0.035358
      dx2y2   :     0.013528
      dxy     :     0.015767
      f0      :     0.002220  f :     0.022600
      f+1     :     0.005271
      f-1     :     0.003626
      f+2     :     0.003851
      f-2     :     0.005397
      f+3     :     0.001087
      f-3     :     0.001149
 23 H s       :     0.613450  s :     0.613450
      pz      :     0.163575  p :     0.420309
      px      :     0.128106
      py      :     0.128628
      dz2     :     0.027614  d :     0.103628
      dxz     :     0.022971
      dyz     :     0.020797
      dx2y2   :     0.017720
      dxy     :     0.014526
 24 H s       :     0.620704  s :     0.620704
      pz      :     0.155204  p :     0.456560
      px      :     0.172076
      py      :     0.129281
      dz2     :     0.021947  d :     0.110704
      dxz     :     0.026564
      dyz     :     0.016529
      dx2y2   :     0.024708
      dxy     :     0.020956
 25 O s       :     3.150551  s :     3.150551
      pz      :     1.335880  p :     4.363234
      px      :     1.565383
      py      :     1.461970
      dz2     :     0.024414  d :     0.122185
      dxz     :     0.021128
      dyz     :     0.033164
      dx2y2   :     0.033385
      dxy     :     0.010093
      f0      :     0.003983  f :     0.021887
      f+1     :     0.004915
      f-1     :     0.001342
      f+2     :     0.004819
      f-2     :     0.003089
      f+3     :     0.001786
      f-3     :     0.001953
 26 H s       :     0.609537  s :     0.609537
      pz      :     0.114203  p :     0.408269
      px      :     0.117356
      py      :     0.176711
      dz2     :     0.021571  d :     0.101364
      dxz     :     0.013424
      dyz     :     0.021722
      dx2y2   :     0.022063
      dxy     :     0.022583
 27 H s       :     0.620216  s :     0.620216
      pz      :     0.189430  p :     0.444194
      px      :     0.151326
      py      :     0.103438
      dz2     :     0.030734  d :     0.104098
      dxz     :     0.031069
      dyz     :     0.028954
      dx2y2   :     0.007456
      dxy     :     0.005885
 28 O s       :     3.160108  s :     3.160108
      pz      :     1.554624  p :     4.446323
      px      :     1.405906
      py      :     1.485793
      dz2     :     0.018200  d :     0.094193
      dxz     :     0.007705
      dyz     :     0.024241
      dx2y2   :     0.030856
      dxy     :     0.013191
      f0      :     0.001127  f :     0.016354
      f+1     :     0.002462
      f-1     :     0.002063
      f+2     :     0.003870
      f-2     :     0.000628
      f+3     :     0.003720
      f-3     :     0.002484
 29 H s       :     0.623179  s :     0.623179
      pz      :     0.155301  p :     0.408150
      px      :     0.084643
      py      :     0.168206
      dz2     :     0.026229  d :     0.099747
      dxz     :     0.010863
      dyz     :     0.025865
      dx2y2   :     0.020085
      dxy     :     0.016705
 30 H s       :     0.639228  s :     0.639228
      pz      :     0.110945  p :     0.400763
      px      :     0.185784
      py      :     0.104035
      dz2     :     0.009918  d :     0.108204
      dxz     :     0.034085
      dyz     :     0.002685
      dx2y2   :     0.030196
      dxy     :     0.031320
 31 O s       :     3.188485  s :     3.188485
      pz      :     1.360427  p :     4.467233
      px      :     1.513257
      py      :     1.593549
      dz2     :     0.016147  d :     0.091431
      dxz     :     0.034158
      dyz     :     0.015658
      dx2y2   :     0.013825
      dxy     :     0.011643
      f0      :     0.002349  f :     0.019517
      f+1     :     0.003774
      f-1     :     0.002013
      f+2     :     0.004848
      f-2     :     0.003368
      f+3     :     0.002086
      f-3     :     0.001080
 32 H s       :     0.620853  s :     0.620853
      pz      :     0.135618  p :     0.374859
      px      :     0.112826
      py      :     0.126416
      dz2     :     0.028501  d :     0.101231
      dxz     :     0.026140
      dyz     :     0.024742
      dx2y2   :     0.010843
      dxy     :     0.011005
 33 H s       :     0.619559  s :     0.619559
      pz      :     0.116232  p :     0.394856
      px      :     0.170854
      py      :     0.107770
      dz2     :     0.022912  d :     0.102782
      dxz     :     0.025171
      dyz     :     0.012311
      dx2y2   :     0.019917
      dxy     :     0.022472
 34 O s       :     3.224627  s :     3.224627
      pz      :     1.362275  p :     4.576516
      px      :     1.613428
      py      :     1.600813
      dz2     :     0.012380  d :     0.066885
      dxz     :     0.017380
      dyz     :     0.025991
      dx2y2   :     0.003529
      dxy     :     0.007605
      f0      :     0.001605  f :     0.013932
      f+1     :     0.001453
      f-1     :     0.004126
      f+2     :     0.001882
      f-2     :     0.003487
      f+3     :     0.000518
      f-3     :     0.000861
 35 H s       :     0.617770  s :     0.617770
      pz      :     0.131377  p :     0.355418
      px      :     0.097650
      py      :     0.126392
      dz2     :     0.025818  d :     0.091203
      dxz     :     0.019372
      dyz     :     0.026052
      dx2y2   :     0.009297
      dxy     :     0.010663
 36 H s       :     0.591928  s :     0.591928
      pz      :     0.167446  p :     0.426502
      px      :     0.139684
      py      :     0.119372
      dz2     :     0.022427  d :     0.089439
      dxz     :     0.020389
      dyz     :     0.019981
      dx2y2   :     0.013615
      dxy     :     0.013027
 37 O s       :     3.194152  s :     3.194152
      pz      :     1.480297  p :     4.417259
      px      :     1.496168
      py      :     1.440794
      dz2     :     0.019319  d :     0.086617
      dxz     :     0.035185
      dyz     :     0.003037
      dx2y2   :     0.018540
      dxy     :     0.010536
      f0      :     0.000571  f :     0.019858
      f+1     :     0.005179
      f-1     :     0.003062
      f+2     :     0.004091
      f-2     :     0.001203
      f+3     :     0.002812
      f-3     :     0.002940
 38 H s       :     0.616005  s :     0.616005
      pz      :     0.105886  p :     0.391411
      px      :     0.107752
      py      :     0.177773
      dz2     :     0.008345  d :     0.105972
      dxz     :     0.003676
      dyz     :     0.032502
      dx2y2   :     0.030582
      dxy     :     0.030867
 39 H s       :     0.613617  s :     0.613617
      pz      :     0.149873  p :     0.378334
      px      :     0.131509
      py      :     0.096952
      dz2     :     0.032266  d :     0.102375
      dxz     :     0.024947
      dyz     :     0.018186
      dx2y2   :     0.012295
      dxy     :     0.014681
 40 O s       :     3.257126  s :     3.257126
      pz      :     1.322821  p :     4.515914
      px      :     1.580349
      py      :     1.612744
      dz2     :     0.014582  d :     0.084576
      dxz     :     0.029403
      dyz     :     0.018335
      dx2y2   :     0.010984
      dxy     :     0.011272
      f0      :     0.001251  f :     0.017074
      f+1     :     0.005051
      f-1     :     0.002237
      f+2     :     0.002202
      f-2     :     0.004235
      f+3     :     0.001411
      f-3     :     0.000685
 41 H s       :     0.618660  s :     0.618660
      pz      :     0.108263  p :     0.347435
      px      :     0.105897
      py      :     0.133275
      dz2     :     0.020840  d :     0.089490
      dxz     :     0.018707
      dyz     :     0.021801
      dx2y2   :     0.014963
      dxy     :     0.013178
 42 H s       :     0.600308  s :     0.600308
      pz      :     0.121720  p :     0.321045
      px      :     0.113334
      py      :     0.085991
      dz2     :     0.022032  d :     0.081444
      dxz     :     0.025352
      dyz     :     0.019332
      dx2y2   :     0.008071
      dxy     :     0.006656
 43 O s       :     3.186592  s :     3.186592
      pz      :     1.554279  p :     4.530618
      px      :     1.405233
      py      :     1.571106
      dz2     :     0.003982  d :     0.077468
      dxz     :     0.019364
      dyz     :     0.015174
      dx2y2   :     0.010357
      dxy     :     0.028590
      f0      :     0.002611  f :     0.015064
      f+1     :     0.001658
      f-1     :     0.000203
      f+2     :     0.000124
      f-2     :     0.005184
      f+3     :     0.002088
      f-3     :     0.003195
 44 H s       :     0.630906  s :     0.630906
      pz      :     0.133284  p :     0.446945
      px      :     0.164592
      py      :     0.149069
      dz2     :     0.019088  d :     0.104531
      dxz     :     0.020843
      dyz     :     0.014992
      dx2y2   :     0.024607
      dxy     :     0.025001
 45 H s       :     0.614511  s :     0.614511
      pz      :     0.124800  p :     0.378120
      px      :     0.121430
      py      :     0.131889
      dz2     :     0.019362  d :     0.093627
      dxz     :     0.016941
      dyz     :     0.017010
      dx2y2   :     0.019590
      dxy     :     0.020723
 46 O s       :     3.200683  s :     3.200683
      pz      :     1.407147  p :     4.429755
      px      :     1.498117
      py      :     1.524491
      dz2     :     0.009802  d :     0.097160
      dxz     :     0.025802
      dyz     :     0.024569
      dx2y2   :     0.025855
      dxy     :     0.011133
      f0      :     0.002142  f :     0.021429
      f+1     :     0.004807
      f-1     :     0.000586
      f+2     :     0.004369
      f-2     :     0.004505
      f+3     :     0.003931
      f-3     :     0.001089
 47 H s       :     0.623619  s :     0.623619
      pz      :     0.124111  p :     0.365710
      px      :     0.145374
      py      :     0.096225
      dz2     :     0.025756  d :     0.097772
      dxz     :     0.025795
      dyz     :     0.016317
      dx2y2   :     0.015097
      dxy     :     0.014806
 48 H s       :     0.591723  s :     0.591723
      pz      :     0.117623  p :     0.388616
      px      :     0.111980
      py      :     0.159013
      dz2     :     0.019376  d :     0.093056
      dxz     :     0.015723
      dyz     :     0.018472
      dx2y2   :     0.019616
      dxy     :     0.019869
 49 O s       :     3.260869  s :     3.260869
      pz      :     1.406862  p :     4.567725
      px      :     1.626922
      py      :     1.533940
      dz2     :     0.036311  d :     0.063393
      dxz     :     0.003709
      dyz     :     0.005019
      dx2y2   :     0.003069
      dxy     :     0.015286
      f0      :     0.007751  f :     0.016670
      f+1     :     0.001407
      f-1     :     0.002821
      f+2     :     0.000263
      f-2     :     0.000510
      f+3     :     0.003279
      f-3     :     0.000639
 50 H s       :     0.606674  s :     0.606674
      pz      :     0.077025  p :     0.352715
      px      :     0.126682
      py      :     0.149008
      dz2     :     0.010606  d :     0.090823
      dxz     :     0.008225
      dyz     :     0.016307
      dx2y2   :     0.029779
      dxy     :     0.025907
 51 H s       :     0.600990  s :     0.600990
      pz      :     0.224869  p :     0.406260
      px      :     0.094225
      py      :     0.087166
      dz2     :     0.032118  d :     0.086498
      dxz     :     0.027999
      dyz     :     0.026110
      dx2y2   :     0.000089
      dxy     :     0.000182
 52 O s       :     3.220239  s :     3.220239
      pz      :     1.483039  p :     4.515836
      px      :     1.407330
      py      :     1.625468
      dz2     :     0.024869  d :     0.069831
      dxz     :     0.020336
      dyz     :     0.003850
      dx2y2   :     0.006509
      dxy     :     0.014266
      f0      :     0.004075  f :     0.017688
      f+1     :     0.005790
      f-1     :     0.001404
      f+2     :     0.000631
      f-2     :     0.001220
      f+3     :     0.000602
      f-3     :     0.003966
 53 H s       :     0.621756  s :     0.621756
      pz      :     0.187765  p :     0.397192
      px      :     0.098050
      py      :     0.111377
      dz2     :     0.035109  d :     0.099073
      dxz     :     0.024267
      dyz     :     0.028813
      dx2y2   :     0.004689
      dxy     :     0.006196
 54 H s       :     0.628596  s :     0.628596
      pz      :     0.094699  p :     0.372896
      px      :     0.147334
      py      :     0.130863
      dz2     :     0.008013  d :     0.097357
      dxz     :     0.023834
      dyz     :     0.006958
      dx2y2   :     0.030486
      dxy     :     0.028065
 55 O s       :     3.197718  s :     3.197718
      pz      :     1.660684  p :     4.505986
      px      :     1.421622
      py      :     1.423680
      dz2     :     0.008825  d :     0.060975
      dxz     :     0.004770
      dyz     :     0.003811
      dx2y2   :     0.032865
      dxy     :     0.010703
      f0      :     0.001651  f :     0.013881
      f+1     :     0.001197
      f-1     :     0.001576
      f+2     :     0.001461
      f-2     :     0.000328
      f+3     :     0.003579
      f-3     :     0.004089
 56 H s       :     0.627661  s :     0.627661
      pz      :     0.119359  p :     0.390815
      px      :     0.088235
      py      :     0.183221
      dz2     :     0.011015  d :     0.102987
      dxz     :     0.002361
      dyz     :     0.034588
      dx2y2   :     0.028340
      dxy     :     0.026683
 57 H s       :     0.608688  s :     0.608688
      pz      :     0.106599  p :     0.348308
      px      :     0.166764
      py      :     0.074944
      dz2     :     0.010717  d :     0.088928
      dxz     :     0.028528
      dyz     :     0.002976
      dx2y2   :     0.025661
      dxy     :     0.021045
 58 O s       :     3.214505  s :     3.214505
      pz      :     1.476923  p :     4.439278
      px      :     1.586633
      py      :     1.375723
      dz2     :     0.032216  d :     0.104728
      dxz     :     0.023059
      dyz     :     0.014765
      dx2y2   :     0.019919
      dxy     :     0.014769
      f0      :     0.002827  f :     0.019808
      f+1     :     0.003222
      f-1     :     0.005327
      f+2     :     0.001257
      f-2     :     0.002246
      f+3     :     0.003064
      f-3     :     0.001864
 59 H s       :     0.602655  s :     0.602655
      pz      :     0.251856  p :     0.467889
      px      :     0.126691
      py      :     0.089343
      dz2     :     0.034513  d :     0.099844
      dxz     :     0.028812
      dyz     :     0.023026
      dx2y2   :     0.006926
      dxy     :     0.006567
 60 H s       :     0.605878  s :     0.605878
      pz      :     0.093852  p :     0.417324
      px      :     0.119282
      py      :     0.204190
      dz2     :     0.008333  d :     0.095242
      dxz     :     0.002595
      dyz     :     0.027794
      dx2y2   :     0.025394
      dxy     :     0.031124
 61 O s       :     3.193173  s :     3.193173
      pz      :     1.435266  p :     4.404971
      px      :     1.555605
      py      :     1.414101
      dz2     :     0.026602  d :     0.100153
      dxz     :     0.021970
      dyz     :     0.031482
      dx2y2   :     0.009302
      dxy     :     0.010797
      f0      :     0.005037  f :     0.023692
      f+1     :     0.004481
      f-1     :     0.004363
      f+2     :     0.002722
      f-2     :     0.005373
      f+3     :     0.000490
      f-3     :     0.001226
 62 H s       :     0.604724  s :     0.604724
      pz      :     0.148333  p :     0.424553
      px      :     0.108025
      py      :     0.168195
      dz2     :     0.020342  d :     0.096864
      dxz     :     0.014034
      dyz     :     0.025145
      dx2y2   :     0.019395
      dxy     :     0.017948
 63 H s       :     0.618491  s :     0.618491
      pz      :     0.148753  p :     0.382418
      px      :     0.126287
      py      :     0.107378
      dz2     :     0.026232  d :     0.102182
      dxz     :     0.022394
      dyz     :     0.020561
      dx2y2   :     0.019435
      dxy     :     0.013559
 64 O s       :     3.184310  s :     3.184310
      pz      :     1.650916  p :     4.448339
      px      :     1.289746
      py      :     1.507677
      dz2     :     0.015107  d :     0.084235
      dxz     :     0.004989
      dyz     :     0.012945
      dx2y2   :     0.007723
      dxy     :     0.043471
      f0      :     0.001844  f :     0.019825
      f+1     :     0.002229
      f-1     :     0.002344
      f+2     :     0.000560
      f-2     :     0.000321
      f+3     :     0.004712
      f-3     :     0.007816
 65 H s       :     0.617472  s :     0.617472
      pz      :     0.108873  p :     0.359849
      px      :     0.113596
      py      :     0.137379
      dz2     :     0.008174  d :     0.096447
      dxz     :     0.020293
      dyz     :     0.013808
      dx2y2   :     0.027394
      dxy     :     0.026778
 66 H s       :     0.630119  s :     0.630119
      pz      :     0.124599  p :     0.423648
      px      :     0.136367
      py      :     0.162683
      dz2     :     0.008688  d :     0.110914
      dxz     :     0.024966
      dyz     :     0.016349
      dx2y2   :     0.032106
      dxy     :     0.028805
 67 O s       :     3.162832  s :     3.162832
      pz      :     1.649877  p :     4.409413
      px      :     1.305090
      py      :     1.454446
      dz2     :     0.015465  d :     0.092434
      dxz     :     0.005831
      dyz     :     0.007167
      dx2y2   :     0.030648
      dxy     :     0.033323
      f0      :     0.001630  f :     0.019946
      f+1     :     0.001595
      f-1     :     0.001815
      f+2     :     0.001861
      f-2     :     0.001300
      f+3     :     0.004577
      f-3     :     0.007169
 68 H s       :     0.603778  s :     0.603778
      pz      :     0.106022  p :     0.351537
      px      :     0.098871
      py      :     0.146644
      dz2     :     0.008557  d :     0.093102
      dxz     :     0.014440
      dyz     :     0.018401
      dx2y2   :     0.028565
      dxy     :     0.023139
 69 H s       :     0.630407  s :     0.630407
      pz      :     0.129627  p :     0.398461
      px      :     0.152090
      py      :     0.116744
      dz2     :     0.012418  d :     0.108939
      dxz     :     0.033581
      dyz     :     0.005998
      dx2y2   :     0.023949
      dxy     :     0.032994
 70 O s       :     3.186893  s :     3.186893
      pz      :     1.420428  p :     4.476770
      px      :     1.497529
      py      :     1.558813
      dz2     :     0.010629  d :     0.095972
      dxz     :     0.035625
      dyz     :     0.023353
      dx2y2   :     0.010900
      dxy     :     0.015466
      f0      :     0.002452  f :     0.018842
      f+1     :     0.002488
      f-1     :     0.002032
      f+2     :     0.004104
      f-2     :     0.004008
      f+3     :     0.001587
      f-3     :     0.002171
 71 H s       :     0.635046  s :     0.635046
      pz      :     0.158008  p :     0.433593
      px      :     0.120400
      py      :     0.155185
      dz2     :     0.031138  d :     0.112504
      dxz     :     0.023723
      dyz     :     0.023930
      dx2y2   :     0.017021
      dxy     :     0.016691
 72 H s       :     0.593644  s :     0.593644
      pz      :     0.130777  p :     0.379262
      px      :     0.155523
      py      :     0.092962
      dz2     :     0.018420  d :     0.083491
      dxz     :     0.022299
      dyz     :     0.010877
      dx2y2   :     0.016286
      dxy     :     0.015609
 73 O s       :     3.209520  s :     3.209520
      pz      :     1.412606  p :     4.471578
      px      :     1.606663
      py      :     1.452309
      dz2     :     0.033952  d :     0.092327
      dxz     :     0.009938
      dyz     :     0.018776
      dx2y2   :     0.007524
      dxy     :     0.022137
      f0      :     0.007588  f :     0.018366
      f+1     :     0.001367
      f-1     :     0.003565
      f+2     :     0.000372
      f-2     :     0.000913
      f+3     :     0.003821
      f-3     :     0.000741
 74 H s       :     0.622431  s :     0.622431
      pz      :     0.181180  p :     0.375120
      px      :     0.105300
      py      :     0.088640
      dz2     :     0.035457  d :     0.097417
      dxz     :     0.031963
      dyz     :     0.027732
      dx2y2   :     0.001060
      dxy     :     0.001206
 75 H s       :     0.605615  s :     0.605615
      pz      :     0.087898  p :     0.389037
      px      :     0.126966
      py      :     0.174173
      dz2     :     0.010783  d :     0.094515
      dxz     :     0.006446
      dyz     :     0.019584
      dx2y2   :     0.030200
      dxy     :     0.027501
 76 O s       :     3.215739  s :     3.215739
      pz      :     1.304986  p :     4.540695
      px      :     1.686086
      py      :     1.549623
      dz2     :     0.015855  d :     0.072091
      dxz     :     0.002618
      dyz     :     0.043101
      dx2y2   :     0.005802
      dxy     :     0.004715
      f0      :     0.000993  f :     0.017076
      f+1     :     0.001192
      f-1     :     0.007783
      f+2     :     0.005345
      f-2     :     0.000726
      f+3     :     0.000417
      f-3     :     0.000620
 77 H s       :     0.600957  s :     0.600957
      pz      :     0.166374  p :     0.471799
      px      :     0.110162
      py      :     0.195263
      dz2     :     0.022984  d :     0.095395
      dxz     :     0.018182
      dyz     :     0.025639
      dx2y2   :     0.012921
      dxy     :     0.015668
 78 H s       :     0.621919  s :     0.621919
      pz      :     0.129510  p :     0.379456
      px      :     0.116713
      py      :     0.133233
      dz2     :     0.026682  d :     0.101007
      dxz     :     0.024578
      dyz     :     0.029034
      dx2y2   :     0.009551
      dxy     :     0.011163
 79 O s       :     3.151429  s :     3.151429
      pz      :     1.544627  p :     4.321102
      px      :     1.337397
      py      :     1.439077
      dz2     :     0.013630  d :     0.109116
      dxz     :     0.019159
      dyz     :     0.026769
      dx2y2   :     0.024595
      dxy     :     0.024963
      f0      :     0.002101  f :     0.021038
      f+1     :     0.001598
      f-1     :     0.001642
      f+2     :     0.004506
      f-2     :     0.004224
      f+3     :     0.006145
      f-3     :     0.000822
 80 H s       :     0.612740  s :     0.612740
      pz      :     0.114415  p :     0.377317
      px      :     0.167641
      py      :     0.095261
      dz2     :     0.011246  d :     0.104538
      dxz     :     0.034854
      dyz     :     0.002568
      dx2y2   :     0.025319
      dxy     :     0.030551
 81 H s       :     0.620059  s :     0.620059
      pz      :     0.137839  p :     0.372489
      px      :     0.087915
      py      :     0.146736
      dz2     :     0.022438  d :     0.101951
      dxz     :     0.012038
      dyz     :     0.025131
      dx2y2   :     0.024654
      dxy     :     0.017690
 82 O s       :     3.281129  s :     3.281129
      pz      :     1.412486  p :     4.549022
      px      :     1.522395
      py      :     1.614141
      dz2     :     0.035611  d :     0.067176
      dxz     :     0.004243
      dyz     :     0.002352
      dx2y2   :     0.007079
      dxy     :     0.017892
      f0      :     0.007291  f :     0.016748
      f+1     :     0.002566
      f-1     :     0.001772
      f+2     :     0.000257
      f-2     :     0.000406
      f+3     :     0.001437
      f-3     :     0.003019
 83 H s       :     0.599443  s :     0.599443
      pz      :     0.070028  p :     0.331074
      px      :     0.138315
      py      :     0.122731
      dz2     :     0.009541  d :     0.082988
      dxz     :     0.013087
      dyz     :     0.008355
      dx2y2   :     0.027794
      dxy     :     0.024210
 84 H s       :     0.614186  s :     0.614186
      pz      :     0.165463  p :     0.338305
      px      :     0.083178
      py      :     0.089664
      dz2     :     0.033453  d :     0.085132
      dxz     :     0.024491
      dyz     :     0.026079
      dx2y2   :     0.000487
      dxy     :     0.000622
 85 O s       :     3.231682  s :     3.231682
      pz      :     1.357365  p :     4.525712
      px      :     1.658934
      py      :     1.509413
      dz2     :     0.025140  d :     0.068195
      dxz     :     0.007045
      dyz     :     0.013421
      dx2y2   :     0.010955
      dxy     :     0.011635
      f0      :     0.004778  f :     0.018032
      f+1     :     0.003585
      f-1     :     0.002873
      f+2     :     0.001475
      f-2     :     0.001940
      f+3     :     0.002762
      f-3     :     0.000619
 86 H s       :     0.601225  s :     0.601225
      pz      :     0.087478  p :     0.433038
      px      :     0.135087
      py      :     0.210474
      dz2     :     0.015001  d :     0.092650
      dxz     :     0.007275
      dyz     :     0.019441
      dx2y2   :     0.025717
      dxy     :     0.025216
 87 H s       :     0.626058  s :     0.626058
      pz      :     0.157473  p :     0.385848
      px      :     0.121419
      py      :     0.106956
      dz2     :     0.030665  d :     0.101726
      dxz     :     0.032655
      dyz     :     0.032117
      dx2y2   :     0.003589
      dxy     :     0.002700
 88 O s       :     3.174570  s :     3.174570
      pz      :     1.414444  p :     4.397851
      px      :     1.374559
      py      :     1.608849
      dz2     :     0.036476  d :     0.094076
      dxz     :     0.012169
      dyz     :     0.008692
      dx2y2   :     0.032536
      dxy     :     0.004203
      f0      :     0.005863  f :     0.019301
      f+1     :     0.005942
      f-1     :     0.000939
      f+2     :     0.001276
      f-2     :     0.000417
      f+3     :     0.003281
      f-3     :     0.001582
 89 H s       :     0.627821  s :     0.627821
      pz      :     0.171718  p :     0.371993
      px      :     0.085637
      py      :     0.114638
      dz2     :     0.035640  d :     0.099130
      dxz     :     0.024225
      dyz     :     0.031343
      dx2y2   :     0.004046
      dxy     :     0.003876
 90 H s       :     0.629767  s :     0.629767
      pz      :     0.105876  p :     0.456053
      px      :     0.221125
      py      :     0.129052
      dz2     :     0.008270  d :     0.111202
      dxz     :     0.035631
      dyz     :     0.000500
      dx2y2   :     0.025880
      dxy     :     0.040920
 91 O s       :     3.170750  s :     3.170750
      pz      :     1.517760  p :     4.459389
      px      :     1.426973
      py      :     1.514657
      dz2     :     0.023218  d :     0.096162
      dxz     :     0.014430
      dyz     :     0.024993
      dx2y2   :     0.018539
      dxy     :     0.014983
      f0      :     0.000749  f :     0.018205
      f+1     :     0.004206
      f-1     :     0.003446
      f+2     :     0.003874
      f-2     :     0.001451
      f+3     :     0.001523
      f-3     :     0.002956
 92 H s       :     0.616455  s :     0.616455
      pz      :     0.096851  p :     0.373564
      px      :     0.170839
      py      :     0.105874
      dz2     :     0.008214  d :     0.099551
      dxz     :     0.027165
      dyz     :     0.005606
      dx2y2   :     0.031486
      dxy     :     0.027080
 93 H s       :     0.606426  s :     0.606426
      pz      :     0.196829  p :     0.440906
      px      :     0.090240
      py      :     0.153837
      dz2     :     0.030146  d :     0.099924
      dxz     :     0.015963
      dyz     :     0.025496
      dx2y2   :     0.015487
      dxy     :     0.012832
 94 O s       :     3.229327  s :     3.229327
      pz      :     1.608165  p :     4.548851
      px      :     1.623610
      py      :     1.317076
      dz2     :     0.009157  d :     0.066808
      dxz     :     0.006270
      dyz     :     0.020623
      dx2y2   :     0.012794
      dxy     :     0.017965
      f0      :     0.001912  f :     0.016660
      f+1     :     0.000316
      f-1     :     0.001162
      f+2     :     0.003281
      f-2     :     0.005437
      f+3     :     0.003194
      f-3     :     0.001357
 95 H s       :     0.603259  s :     0.603259
      pz      :     0.126313  p :     0.346954
      px      :     0.104215
      py      :     0.116427
      dz2     :     0.019749  d :     0.091652
      dxz     :     0.010428
      dyz     :     0.024234
      dx2y2   :     0.015582
      dxy     :     0.021658
 96 H s       :     0.617800  s :     0.617800
      pz      :     0.121298  p :     0.395030
      px      :     0.152422
      py      :     0.121310
      dz2     :     0.013580  d :     0.100071
      dxz     :     0.013727
      dyz     :     0.021812
      dx2y2   :     0.027765
      dxy     :     0.023187
 97 O s       :     3.213047  s :     3.213047
      pz      :     1.476974  p :     4.512176
      px      :     1.424010
      py      :     1.611192
      dz2     :     0.024028  d :     0.071426
      dxz     :     0.016396
      dyz     :     0.006397
      dx2y2   :     0.007494
      dxy     :     0.017112
      f0      :     0.003546  f :     0.015683
      f+1     :     0.005239
      f-1     :     0.001777
      f+2     :     0.000297
      f-2     :     0.000729
      f+3     :     0.001134
      f-3     :     0.002961
 98 H s       :     0.608992  s :     0.608992
      pz      :     0.083237  p :     0.355927
      px      :     0.154666
      py      :     0.118024
      dz2     :     0.007901  d :     0.093108
      dxz     :     0.022238
      dyz     :     0.005773
      dx2y2   :     0.029946
      dxy     :     0.027250
 99 H s       :     0.618942  s :     0.618942
      pz      :     0.176925  p :     0.376452
      px      :     0.091876
      py      :     0.107651
      dz2     :     0.034616  d :     0.098728
      dxz     :     0.024496
      dyz     :     0.029159
      dx2y2   :     0.005239
      dxy     :     0.005218
100 O s       :     3.166496  s :     3.166496
      pz      :     1.419090  p :     4.429036
      px      :     1.435679
      py      :     1.574268
      dz2     :     0.034946  d :     0.088786
      dxz     :     0.011390
      dyz     :     0.006405
      dx2y2   :     0.018135
      dxy     :     0.017910
      f0      :     0.005592  f :     0.016900
      f+1     :     0.004364
      f-1     :     0.001271
      f+2     :     0.000381
      f-2     :     0.000446
      f+3     :     0.001477
      f-3     :     0.003369
101 H s       :     0.617557  s :     0.617557
      pz      :     0.092088  p :     0.439854
      px      :     0.210359
      py      :     0.137407
      dz2     :     0.009774  d :     0.102625
      dxz     :     0.024551
      dyz     :     0.005147
      dx2y2   :     0.032097
      dxy     :     0.031056
102 H s       :     0.635656  s :     0.635656
      pz      :     0.193628  p :     0.403731
      px      :     0.095332
      py      :     0.114771
      dz2     :     0.036417  d :     0.104052
      dxz     :     0.027681
      dyz     :     0.033872
      dx2y2   :     0.003001
      dxy     :     0.003081
103 O s       :     3.191573  s :     3.191573
      pz      :     1.603444  p :     4.462090
      px      :     1.516144
      py      :     1.342502
      dz2     :     0.011404  d :     0.084595
      dxz     :     0.005411
      dyz     :     0.021789
      dx2y2   :     0.018227
      dxy     :     0.027764
      f0      :     0.001630  f :     0.017352
      f+1     :     0.001490
      f-1     :     0.000798
      f+2     :     0.002659
      f-2     :     0.003041
      f+3     :     0.002323
      f-3     :     0.005411
104 H s       :     0.627743  s :     0.627743
      pz      :     0.164277  p :     0.517682
      px      :     0.130365
      py      :     0.223040
      dz2     :     0.020796  d :     0.114543
      dxz     :     0.008115
      dyz     :     0.032451
      dx2y2   :     0.021612
      dxy     :     0.031569
105 H s       :     0.612407  s :     0.612407
      pz      :     0.102938  p :     0.342077
      px      :     0.146634
      py      :     0.092505
      dz2     :     0.008866  d :     0.089140
      dxz     :     0.018575
      dyz     :     0.012365
      dx2y2   :     0.028043
      dxy     :     0.021291
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 
613 Q 
614 Q 
615 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1393     6.0000    -0.1393     3.6692     3.6692    -0.0000
  1 H      0.8434     1.0000     0.1566     0.9701     0.9701    -0.0000
  2 H      0.7867     1.0000     0.2133     0.9373     0.9373     0.0000
  3 C      6.1021     6.0000    -0.1021     3.5097     3.5097    -0.0000
  4 H      0.8127     1.0000     0.1873     0.9919     0.9919     0.0000
  5 H      0.8380     1.0000     0.1620     0.9474     0.9474    -0.0000
  6 C      6.2665     6.0000    -0.2665     3.4902     3.4902    -0.0000
  7 H      0.8576     1.0000     0.1424     1.0117     1.0117    -0.0000
  8 H      0.8299     1.0000     0.1701     0.9801     0.9801     0.0000
  9 C      6.4403     6.0000    -0.4403     3.7744     3.7744     0.0000
 10 H      0.8155     1.0000     0.1845     0.9911     0.9911     0.0000
 11 H      0.8222     1.0000     0.1778     0.9873     0.9873     0.0000
 12 O      8.5161     8.0000    -0.5161     1.7869     1.7869    -0.0000
 13 H      0.7058     1.0000     0.2942     0.9459     0.9459     0.0000
 14 O      8.7217     8.0000    -0.7217     1.9627     1.9627    -0.0000
 15 H      0.6486     1.0000     0.3514     0.8915     0.8915    -0.0000
 16 O      8.6480     8.0000    -0.6480     2.0300     2.0300     0.0000
 17 H      0.6929     1.0000     0.3071     0.9421     0.9421     0.0000
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539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0486 B(  0-C ,  2-H ) :   0.9964 B(  0-C ,  3-C ) :   0.7010 
B(  0-C ,  6-C ) :   0.1327 B(  0-C , 14-O ) :   0.7774 B(  3-C ,  4-H ) :   0.9943 
B(  3-C ,  5-H ) :   0.9387 B(  3-C ,  6-C ) :   0.8080 B(  6-C ,  7-H ) :   1.0600 
B(  6-C ,  8-H ) :   1.0118 B(  6-C ,  9-C ) :   0.5650 B(  9-C , 10-H ) :   1.0668 
B(  9-C , 11-H ) :   1.0426 B(  9-C , 12-O ) :   0.7781 B( 12-O , 13-H ) :   0.9080 
B( 14-O , 15-H ) :   0.9061 B( 14-O , 79-O ) :   0.1573 B( 16-O , 17-H ) :   0.8903 
B( 16-O , 18-H ) :   0.8929 B( 19-O , 20-H ) :   0.9902 B( 19-O , 21-H ) :   0.9702 
B( 22-O , 23-H ) :   0.9250 B( 22-O , 24-H ) :   0.9430 B( 25-O , 26-H ) :   0.8802 
B( 25-O , 27-H ) :   0.9420 B( 28-O , 29-H ) :   0.9443 B( 28-O , 30-H ) :   0.9711 
B( 31-O , 32-H ) :   0.9402 B( 31-O , 33-H ) :   0.9376 B( 34-O , 35-H ) :   0.8662 
B( 34-O , 36-H ) :   0.8524 B( 37-O , 38-H ) :   0.9814 B( 37-O , 39-H ) :   0.9696 
B( 40-O , 41-H ) :   0.9194 B( 40-O , 42-H ) :   0.8928 B( 43-O , 44-H ) :   0.9656 
B( 43-O , 45-H ) :   0.9341 B( 46-O , 47-H ) :   0.9683 B( 46-O , 48-H ) :   0.8948 
B( 49-O , 50-H ) :   0.9368 B( 49-O , 51-H ) :   0.8565 B( 52-O , 53-H ) :   0.9233 
B( 52-O , 54-H ) :   0.9509 B( 55-O , 56-H ) :   0.9246 B( 55-O , 57-H ) :   0.8885 
B( 58-O , 59-H ) :   0.8247 B( 58-O , 60-H ) :   0.8708 B( 61-O , 62-H ) :   0.9069 
B( 61-O , 63-H ) :   0.9638 B( 64-O , 65-H ) :   0.9790 B( 64-O , 66-H ) :   0.9810 
B( 67-O , 68-H ) :   0.8990 B( 67-O , 69-H ) :   0.9537 B( 70-O , 71-H ) :   0.9633 
B( 70-O , 72-H ) :   0.9084 B( 73-O , 74-H ) :   0.9553 B( 73-O , 75-H ) :   0.9028 
B( 76-O , 77-H ) :   0.8930 B( 76-O , 78-H ) :   0.9622 B( 79-O , 80-H ) :   0.9617 
B( 79-O , 81-H ) :   0.9729 B( 82-O , 83-H ) :   0.8835 B( 82-O , 84-H ) :   0.9282 
B( 85-O , 86-H ) :   0.9129 B( 85-O , 87-H ) :   0.9748 B( 88-O , 89-H ) :   0.9509 
B( 88-O , 90-H ) :   0.9223 B( 91-O , 92-H ) :   0.9181 B( 91-O , 93-H ) :   0.8641 
B( 94-O , 95-H ) :   0.8846 B( 94-O , 96-H ) :   0.9523 B( 97-O , 98-H ) :   0.9276 
B( 97-O , 99-H ) :   0.9083 B(100-O ,101-H ) :   0.9021 B(100-O ,102-H ) :   0.9603 
B(103-O ,104-H ) :   0.8903 B(103-O ,105-H ) :   0.9500 

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

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

Total SCF time: 0 days 0 hours 9 min 46 sec 

Total time                  ....     586.279 sec
Sum of individual times     ....     568.608 sec  ( 97.0%)

Fock matrix formation       ....     502.338 sec  ( 85.7%)
  Split-RI-J                ....      42.433 sec  (  8.4% of F)
  Chain of spheres X        ....     422.646 sec  ( 84.1% of F)
  XC integration            ....      29.636 sec  (  5.9% of F)
    Basis function eval.    ....       5.463 sec  ( 18.4% of XC)
    Density eval.           ....      11.785 sec  ( 39.8% of XC)
    XC-Functional eval.     ....       0.272 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.619 sec  ( 25.7% of XC)
Diagonalization             ....      11.207 sec  (  1.9%)
Density matrix formation    ....       1.892 sec  (  0.3%)
Population analysis         ....       3.538 sec  (  0.6%)
Initial guess               ....       5.657 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.964 sec  (  2.0%)
SOSCF solution              ....       9.588 sec  (  1.6%)
Grid generation             ....      22.425 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 1087.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2766.411920254841
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  616
Basis set dimensions             ... 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 ( 25.4 sec)
RI-J gradient            (SHARK) ... done ( 10.7 sec)
COSX-gradient                    ... done (133.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :    0.035154056   -0.021694036   -0.012530344
   2   H   :   -0.010663921   -0.002818672    0.001130460
   3   H   :   -0.027741094    0.015545542   -0.002581953
   4   C   :   -0.006574413   -0.015085242    0.003571717
   5   H   :    0.002628466    0.004054042   -0.005877732
   6   H   :    0.008148675    0.020311521    0.012987227
   7   C   :   -0.033150147   -0.017698749   -0.030947301
   8   H   :    0.002346833    0.011267722    0.000862393
   9   H   :   -0.000760365    0.011043787    0.004281847
  10   C   :   -0.034443824    0.006678379   -0.025087965
  11   H   :    0.003762770   -0.005131544    0.003960213
  12   H   :    0.022275336    0.006495608    0.035538764
  13   O   :    0.026736198    0.000260316    0.007908530
  14   H   :    0.005414737   -0.007162219   -0.007478206
  15   O   :   -0.011316122    0.007608132    0.031098588
  16   H   :    0.014477331   -0.012991121   -0.019493926
  17   O   :   -0.002769507   -0.006552441    0.005320629
  18   H   :    0.005711441    0.011838881    0.006839287
  19   H   :    0.000104663   -0.004471708   -0.011520792
  20   O   :   -0.003700864   -0.025306216   -0.006670711
  21   H   :    0.006748281   -0.002021208    0.016233536
  22   H   :   -0.002085927    0.028575349   -0.009475527
  23   O   :   -0.019644135   -0.005568715    0.020231310
  24   H   :   -0.023574457   -0.014065106   -0.006393809
  25   H   :    0.040656092    0.020160965   -0.013722959
  26   O   :   -0.015152756    0.002899540   -0.005791030
  27   H   :    0.005817199   -0.015297481   -0.015831553
  28   H   :    0.008147070   -0.001477781    0.019989320
  29   O   :   -0.038685596   -0.004153395    0.008536565
  30   H   :    0.012323568    0.005596686   -0.007166214
  31   H   :    0.023663708    0.000978504   -0.006062038
  32   O   :    0.014114828   -0.008599111   -0.001214060
  33   H   :    0.001057298   -0.004311234    0.007333727
  34   H   :   -0.007463818    0.002203468   -0.004814678
  35   O   :    0.008432085    0.004241543   -0.013159451
  36   H   :   -0.007214452    0.005932499    0.018116114
  37   H   :    0.016200473   -0.001931759   -0.019513013
  38   O   :   -0.001426523   -0.010497918    0.006787692
  39   H   :    0.019353723    0.025834403   -0.011039181
  40   H   :   -0.015797911   -0.017956592    0.009748674
  41   O   :    0.038058486   -0.011137063    0.012864356
  42   H   :   -0.003586177    0.015595170    0.022034932
  43   H   :   -0.015241344    0.001246148   -0.037505093
  44   O   :   -0.029467142    0.032921341    0.031464270
  45   H   :    0.014635630   -0.022702427   -0.010322982
  46   H   :    0.019889997    0.005894160   -0.018403172
  47   O   :   -0.021505389    0.006358562    0.006550352
  48   H   :    0.003107396   -0.001981604    0.002722669
  49   H   :    0.012302615   -0.005353782   -0.005248455
  50   O   :   -0.015699627   -0.012878970    0.026573072
  51   H   :    0.010636976    0.011402965   -0.003651507
  52   H   :    0.007590929    0.003722217   -0.029026407
  53   O   :    0.000753005   -0.009009890    0.002157913
  54   H   :    0.005806032    0.001518843   -0.001168626
  55   H   :    0.002947332    0.007025393   -0.007890405
  56   O   :   -0.015453686    0.034250260    0.015693111
  57   H   :   -0.006038936   -0.024978294   -0.000061517
  58   H   :    0.011560730   -0.014742461   -0.007838219
  59   O   :   -0.012448560   -0.001402689    0.002618041
  60   H   :    0.000826016    0.002725694    0.000400046
  61   H   :   -0.000277455   -0.001810880   -0.006622947
  62   O   :   -0.008042279    0.004720450    0.027116388
  63   H   :   -0.008476785    0.008861667   -0.016942445
  64   H   :    0.013976608   -0.021539682   -0.001698434
  65   O   :    0.038874804    0.017188745    0.016086516
  66   H   :   -0.001270565    0.007391229   -0.002497337
  67   H   :   -0.039387242   -0.028435053   -0.002217763
  68   O   :   -0.042364727    0.000659334    0.009153549
  69   H   :    0.007317613    0.000402563    0.000202810
  70   H   :    0.033309570    0.022869204   -0.011035324
  71   O   :    0.001164215   -0.029668373   -0.061831097
  72   H   :    0.018322725    0.030377253    0.027128684
  73   H   :   -0.026915372    0.008311597    0.027773563
  74   O   :   -0.008806018   -0.005078126   -0.004251777
  75   H   :    0.002998161    0.000675076    0.007758099
  76   H   :    0.011756486    0.011948142    0.005095548
  77   O   :    0.005890310   -0.007954495   -0.010079042
  78   H   :    0.000617155   -0.002703230   -0.000414603
  79   H   :   -0.010838031   -0.004347143    0.016207155
  80   O   :    0.012457655    0.000791866    0.013363496
  81   H   :   -0.027391792   -0.009562479   -0.009467142
  82   H   :    0.006822786    0.011823440   -0.011118241
  83   O   :   -0.037592865    0.021721526    0.037387615
  84   H   :    0.022199392   -0.022878169   -0.003224101
  85   H   :   -0.000383326   -0.004229941   -0.034749482
  86   O   :   -0.000534170    0.018107080    0.011125801
  87   H   :    0.006471924   -0.009767468    0.006619161
  88   H   :    0.004251828   -0.014706839   -0.012510702
  89   O   :   -0.044850449   -0.009900010    0.006090500
  90   H   :   -0.007041398    0.003524105    0.001025015
  91   H   :    0.050947116    0.011232670   -0.002783150
  92   O   :   -0.003101310    0.003443626   -0.018126700
  93   H   :    0.011602038   -0.002566000    0.001904872
  94   H   :    0.005599276   -0.005251733    0.012525568
  95   O   :   -0.005489411   -0.030504465    0.009121433
  96   H   :   -0.006581687    0.012583900   -0.003453632
  97   H   :    0.002941993    0.003200133   -0.002650189
  98   O   :   -0.003930716   -0.003771152   -0.009759320
  99   H   :    0.013021179   -0.006499223    0.012491182
 100   H   :    0.000396727   -0.006718081    0.014058555
 101   O   :   -0.023244264   -0.011091856   -0.020581610
 102   H   :    0.017289196    0.012546441   -0.000272081
 103   H   :   -0.000158345    0.002947520    0.016878353
 104   O   :    0.006219875    0.066877890   -0.016349089
 105   H   :    0.011094843   -0.047230200    0.022987992
 106   H   :   -0.021035283   -0.010114896   -0.005148190
 107   Q   :    0.101048155   -0.178999915    0.201516659
 108   Q   :    0.053559603    0.295999614   -0.008381579
 109   Q   :   -0.155563041   -0.114619700   -0.197160042
 110   Q   :    0.010473866   -0.170363700    0.209222837
 111   Q   :   -0.027734659   -0.093105422   -0.271169898
 112   Q   :    0.018798877    0.265890232    0.056070924
 113   Q   :    0.124702968   -0.239874361    0.082913588
 114   Q   :   -0.257469747    0.031962724   -0.133967043
 115   Q   :    0.136621018    0.203796095    0.054116235
 116   Q   :    0.114146840    0.111490896   -0.233295236
 117   Q   :   -0.029841454   -0.310504992    0.039183662
 118   Q   :   -0.080735336    0.192823503    0.198079674
 119   Q   :   -0.225912329    0.112129002   -0.099977939
 120   Q   :    0.108145804   -0.291593034   -0.028104711
 121   Q   :    0.118264073    0.183979152    0.135499651
 122   Q   :    0.090400733    0.186839653   -0.187057709
 123   Q   :   -0.187076593   -0.212095672   -0.052199782
 124   Q   :    0.094242956    0.032894220    0.247590990
 125   Q   :    0.094968165   -0.041050773   -0.221502857
 126   Q   :    0.101882561   -0.021962966    0.240173980
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 406   Q   :    0.174656758    0.060197364    0.169812189
 407   Q   :    0.221342916   -0.070446270   -0.160301100
 408   Q   :   -0.091703963    0.289945947    0.014371529
 409   Q   :   -0.132101139   -0.242539823    0.142876129
 410   Q   :    0.048481422   -0.311836496    0.050385874
 411   Q   :   -0.188894211    0.113288437   -0.220121917
 412   Q   :    0.140025818    0.191072325    0.167390959
 413   Q   :   -0.113407786   -0.022453592    0.242843342
 414   Q   :    0.131288753    0.223411865   -0.104645509
 415   Q   :   -0.009537301   -0.203602855   -0.143479403
 416   Q   :   -0.099921985   -0.197231091    0.141489194
 417   Q   :   -0.118175317    0.161488644   -0.174602281
 418   Q   :    0.229870110    0.030460186    0.055872843
 419   Q   :    0.190751018   -0.219566086   -0.051141404
 420   Q   :   -0.106300551    0.088937373    0.232294444
 421   Q   :   -0.084554357    0.130558732   -0.191411279
 422   Q   :   -0.068275264    0.165585604    0.183055065
 423   Q   :    0.215250375   -0.165320395    0.019782482
 424   Q   :   -0.141140309   -0.008461219   -0.201214703
 425   Q   :    0.243727496   -0.113872266   -0.015754465
 426   Q   :   -0.051829595    0.259750972   -0.058472418
 427   Q   :   -0.189897126   -0.132912234    0.084184997
 428   Q   :   -0.164266622   -0.166067996   -0.124001972
 429   Q   :   -0.052447489    0.299101128   -0.002078210
 430   Q   :    0.225017958   -0.141019894    0.127603331
 431   Q   :   -0.134074322   -0.237085216    0.116318316
 432   Q   :    0.060512987    0.055026513   -0.295033405
 433   Q   :    0.066834767    0.171082916    0.180072114
 434   Q   :    0.124611830   -0.186215610    0.163661407
 435   Q   :   -0.165148838   -0.060967867   -0.225749193
 436   Q   :    0.040934494    0.235833550    0.051876462
 437   Q   :   -0.135985942    0.252177555    0.131851832
 438   Q   :    0.223476158    0.010212999   -0.179119808
 439   Q   :   -0.088540448   -0.255419181    0.054945750
 440   Q   :   -0.032486275    0.240928587    0.173479966
 441   Q   :   -0.024131023   -0.280969030    0.109675793
 442   Q   :    0.054918593    0.048985168   -0.275903967
 443   Q   :   -0.041897157    0.007438160    0.254820644
 444   Q   :    0.022102641   -0.215582273   -0.140476355
 445   Q   :    0.015639122    0.212425695   -0.125538148
 446   Q   :   -0.062773226    0.238072458    0.010802884
 447   Q   :    0.231475607   -0.117041729   -0.054496972
 448   Q   :   -0.153834346   -0.126312787    0.036111257
 449   Q   :    0.211900740   -0.109876143    0.102175308
 450   Q   :   -0.196965262   -0.100487054   -0.126121502
 451   Q   :   -0.018351444    0.215387022    0.024385789
 452   Q   :   -0.026689587    0.184729347   -0.177393321
 453   Q   :    0.074392306   -0.270284527   -0.044873537
 454   Q   :   -0.052925481    0.073200000    0.224999219
 455   Q   :    0.209639621   -0.150128580    0.097339262
 456   Q   :   -0.113458419   -0.078237611   -0.283456315
 457   Q   :   -0.102727685    0.229557811    0.184461253
 458   Q   :    0.177431391   -0.159479752   -0.115616752
 459   Q   :   -0.252687150   -0.067640829   -0.004893254
 460   Q   :    0.089360652    0.219445330    0.124912563
 461   Q   :   -0.072691255   -0.105262124   -0.229447982
 462   Q   :   -0.075621522    0.261918834    0.095429375
 463   Q   :    0.153648945   -0.158259988    0.132281242
 464   Q   :   -0.022111915    0.301609870   -0.003198467
 465   Q   :    0.259330708   -0.140528035   -0.063069127
 466   Q   :   -0.253191553   -0.163291638    0.072746837
 467   Q   :    0.113834858    0.077335002   -0.270733384
 468   Q   :   -0.093307309   -0.250004951    0.050083863
 469   Q   :   -0.017635141    0.165173012    0.217154866
 470   Q   :    0.067539731    0.265962847   -0.042077726
 471   Q   :    0.132887208   -0.200296992    0.141970540
 472   Q   :   -0.197994649   -0.065324799   -0.104691453
 473   Q   :    0.239393811   -0.052267633    0.153148041
 474   Q   :   -0.131670476   -0.151403629   -0.138334417
 475   Q   :   -0.104494513    0.216412513   -0.011239932
 476   Q   :   -0.194265470   -0.151217159   -0.125871107
 477   Q   :   -0.032185098    0.118826763    0.221570063
 478   Q   :    0.228642648    0.036077379   -0.092599601
 479   Q   :    0.036200041    0.254654660    0.028772810
 480   Q   :    0.001632852   -0.138855223   -0.256741733
 481   Q   :   -0.050552247   -0.116529763    0.231365333
 482   Q   :   -0.029979785    0.008480069   -0.256921262
 483   Q   :   -0.091397389   -0.192554119    0.163328728
 484   Q   :    0.128390564    0.184412552    0.098741933
 485   Q   :   -0.228430331    0.155270637    0.043400984
 486   Q   :    0.019012274   -0.278638868   -0.049871504
 487   Q   :    0.196893523    0.126147057    0.005785779
 488   Q   :   -0.053728050    0.176098849   -0.212348683
 489   Q   :   -0.015403387    0.050647637    0.268845989
 490   Q   :    0.064899032   -0.234788481   -0.054416519
 491   Q   :    0.166555315   -0.194170203   -0.010604723
 492   Q   :   -0.080929509    0.160003252    0.202058934
 493   Q   :   -0.082346289    0.033916775   -0.183096252
 494   Q   :    0.219276355   -0.164218278    0.048281031
 495   Q   :   -0.023879633    0.132293102   -0.228854465
 496   Q   :   -0.200691213    0.027667820    0.188540731
 497   Q   :   -0.004280214   -0.208350453   -0.205897264
 498   Q   :   -0.114646904   -0.095313266    0.288608668
 499   Q   :    0.122968243    0.298736730   -0.084125940
 500   Q   :   -0.070478837   -0.221709580    0.136876145
 501   Q   :   -0.092440767    0.256200014    0.083411896
 502   Q   :    0.159660330   -0.032145173   -0.208911779
 503   Q   :    0.083594745    0.184996354    0.155736025
 504   Q   :    0.155336171   -0.079621984   -0.242357660
 505   Q   :   -0.225737662   -0.112568799    0.082365994
 506   Q   :   -0.221761306    0.129122450    0.167304551
 507   Q   :   -0.097718290   -0.264763407   -0.162458368
 508   Q   :    0.322778076    0.146303717   -0.016404658
 509   Q   :   -0.152851791    0.182817730   -0.152358068
 510   Q   :    0.076692046   -0.255919013   -0.115294445
 511   Q   :    0.068238794    0.062109837    0.263582853
 512   Q   :   -0.151002961   -0.188247463   -0.015563773
 513   Q   :    0.123127742    0.137093728   -0.217791862
 514   Q   :    0.037803266    0.044297139    0.235763063
 515   Q   :    0.038066857    0.135773800   -0.272076210
 516   Q   :    0.160575135   -0.213727897    0.108780587
 517   Q   :   -0.187530183    0.089123671    0.151523166
 518   Q   :   -0.007145170   -0.176354667    0.178204877
 519   Q   :    0.159331859    0.243660468   -0.009001381
 520   Q   :   -0.164576874   -0.065247009   -0.167268690
 521   Q   :    0.057068163    0.098901828    0.312489823
 522   Q   :    0.097347611    0.242016296   -0.165319558
 523   Q   :   -0.158479660   -0.325268829   -0.152709288
 524   Q   :    0.269680720    0.099107328    0.117825854
 525   Q   :   -0.219880675    0.183194810   -0.068099461
 526   Q   :   -0.040034046   -0.280272959   -0.046907638
 527   Q   :   -0.013601871   -0.229470869    0.141337459
 528   Q   :   -0.153506625    0.081354941   -0.214858478
 529   Q   :    0.156863824    0.146706826    0.069899900
 530   Q   :    0.107593724    0.192263395   -0.160839802
 531   Q   :   -0.061657690   -0.283307534   -0.069237231
 532   Q   :   -0.038269303    0.095097617    0.229086200
 533   Q   :    0.228555795   -0.050292912   -0.190129020
 534   Q   :   -0.256071863    0.102591540   -0.071974459
 535   Q   :    0.027289633   -0.051836028    0.253589772
 536   Q   :   -0.070440357   -0.027468146   -0.267194335
 537   Q   :    0.009465338   -0.197599681    0.154250569
 538   Q   :    0.067202479    0.226379198    0.104325305
 539   Q   :   -0.026053729   -0.027074115    0.280490924
 540   Q   :   -0.033236974    0.233593002   -0.136605553
 541   Q   :    0.059223826   -0.205122052   -0.143644786
 542   Q   :    0.184812922    0.175061766   -0.051601638
 543   Q   :   -0.024843691   -0.243283304   -0.141146115
 544   Q   :   -0.165097275    0.066572431    0.201098864
 545   Q   :   -0.115900462   -0.060103020    0.235723358
 546   Q   :   -0.092095455    0.158592237   -0.211210639
 547   Q   :    0.209332383   -0.108455893   -0.021448738
 548   Q   :    0.228135001    0.166088642    0.087462602
 549   Q   :    0.008349188   -0.277622395   -0.086301018
 550   Q   :   -0.240564204    0.112667023    0.006613912
 551   Q   :   -0.171944189   -0.085811341    0.186794959
 552   Q   :    0.231897566    0.123491914    0.033686480
 553   Q   :   -0.057274978   -0.047698316   -0.210412174
 554   Q   :   -0.155980370   -0.218543635   -0.049700845
 555   Q   :   -0.056243124    0.243335962   -0.025840350
 556   Q   :    0.214150704   -0.041874289    0.063196600
 557   Q   :    0.024663626    0.250403659   -0.130735742
 558   Q   :   -0.208575618   -0.200719618   -0.059961834
 559   Q   :    0.187996197   -0.057898365    0.199334600
 560   Q   :   -0.015963605    0.240838789   -0.087585946
 561   Q   :    0.202126229   -0.156707117   -0.062859589
 562   Q   :   -0.184919391   -0.091660817    0.164733929
 563   Q   :    0.214179226   -0.190851574   -0.076790337
 564   Q   :   -0.017940187    0.132928262    0.277194177
 565   Q   :   -0.201432770    0.065196269   -0.202196496
 566   Q   :    0.168747954    0.236459932    0.048083665
 567   Q   :   -0.322947261    0.083186784   -0.092725759
 568   Q   :    0.149128777   -0.320952534    0.034568211
 569   Q   :   -0.275240429   -0.020790976    0.043671957
 570   Q   :    0.135298330   -0.182350509   -0.085359118
 571   Q   :    0.121043521    0.204796999    0.040426421
 572   Q   :    0.109587680    0.238389377    0.153952073
 573   Q   :   -0.222981963   -0.120319241    0.053265008
 574   Q   :    0.125452345   -0.106578290   -0.199764772
 575   Q   :    0.043795564   -0.020939656    0.282565579
 576   Q   :   -0.092709015   -0.218442791   -0.149957903
 577   Q   :    0.052440836    0.236879722   -0.136941087
 578   Q   :   -0.236105199    0.153497849   -0.087777127
 579   Q   :    0.130564556   -0.177720755   -0.191435289
 580   Q   :    0.098976511    0.032480254    0.283042611
 581   Q   :   -0.099080210   -0.263879582    0.065523913
 582   Q   :    0.035907384    0.223008962    0.178017809
 583   Q   :    0.071147637    0.051939557   -0.240306615
 584   Q   :   -0.007283132    0.143676340   -0.248625496
 585   Q   :   -0.187843957    0.016974351    0.204450802
 586   Q   :    0.195450949   -0.160458293    0.036609121
 587   Q   :    0.244844389   -0.049412697   -0.134979527
 588   Q   :   -0.157262400   -0.161478969    0.106927308
 589   Q   :   -0.081652737    0.206545242    0.015988011
 590   Q   :    0.177812561    0.161533362   -0.142020967
 591   Q   :   -0.194755522    0.086575037    0.179962077
 592   Q   :    0.020245477   -0.245587469   -0.028204379
 593   Q   :   -0.040277114    0.202570553   -0.176919795
 594   Q   :    0.192967622    0.006900684    0.187934197
 595   Q   :   -0.159193023   -0.211769474   -0.018198779
 596   Q   :   -0.251606405   -0.051543229   -0.003910967
 597   Q   :    0.197182048   -0.156324323   -0.076726217
 598   Q   :    0.045520772    0.211832051    0.070322100
 599   Q   :   -0.172250760    0.232303933    0.120153658
 600   Q   :    0.243505380    0.052752390   -0.144555787
 601   Q   :   -0.074458976   -0.277521321    0.024253453
 602   Q   :    0.185381591   -0.077688787    0.131536653
 603   Q   :    0.069605915    0.217800390   -0.233710407
 604   Q   :   -0.262332167   -0.136547943    0.095943026
 605   Q   :   -0.033734204   -0.097176596    0.281140690
 606   Q   :    0.286054840    0.091823441   -0.092529016
 607   Q   :   -0.252834290   -0.003203110   -0.187498694
 608   Q   :    0.006792726    0.137064270   -0.239698874
 609   Q   :   -0.107746405   -0.248440851    0.005687613
 610   Q   :    0.094742872    0.109317220    0.223158064
 611   Q   :   -0.001275812   -0.015003617    0.265449856
 612   Q   :   -0.160243989   -0.091784059   -0.190451733
 613   Q   :    0.168306109    0.094122657   -0.070671270
 614   Q   :   -0.058896428   -0.177806299   -0.209874087
 615   Q   :    0.001171271    0.262872026   -0.002597619
 616   Q   :    0.049201802   -0.096467086    0.218307515

Difference to translation invariance:
           :    0.0006072941    0.0005476230   -0.0003158701

Difference to rotation invariance:
           :   -0.0202898442    0.0155272355   -0.0022725972

Norm of the cartesian gradient     ...    6.2202300132
RMS gradient                       ...    0.1446956453
MAX gradient                       ...    0.3252688289

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

Total SCF gradient time            ...      209.006 sec

One electron gradient       ....      25.399 sec  ( 12.2%)
RI-J Coulomb gradient       ....      10.691 sec  (  5.1%)
COSX gradient               ....     133.616 sec  ( 63.9%)
XC gradient                 ....      15.956 sec  (  7.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 795.7 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final086.orca.gbw
Electron density                                ... final086.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.220490, 21.447204 20.058176)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      2.17782      -1.65455       0.18272
Nuclear contribution   :      0.88479      -1.19119     -22.57556
                        -----------------------------------------
Total Dipole Moment    :      3.06262      -2.84574     -22.39284
                        -----------------------------------------
Magnitude (a.u.)       :     22.77976
Magnitude (Debye)      :     57.90154



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002334     0.001184     0.001142 
Rotational constants in MHz :    69.956873    35.485395    34.226896 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -18.211498   -13.203195    -3.596429 
x,y,z [Debye]:   -46.289949   -33.559855    -9.141397 

 

Timings for individual modules:

Sum of individual times         ...      817.943 sec (=  13.632 min)
GTO integral calculation        ...       13.294 sec (=   0.222 min)   1.6 %
SCF iterations                  ...      590.981 sec (=   9.850 min)  72.3 %
SCF Gradient evaluation         ...      213.668 sec (=   3.561 min)  26.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 45 seconds 901 msec
