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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final029.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.75  12.7  9.98  #1
| 28>   H  10.88  13.41  10.75  #2
| 29>   H  9.68  12.58  9.81  #3
| 30>   C  11.39  11.33  10.3  #4
| 31>   H  11.66  10.71  9.38  #5
| 32>   H  12.37  11.64  10.74  #6
| 33>   C  10.64  10.53  11.49  #7
| 34>   H  9.6  10.35  11.16  #8
| 35>   H  10.58  11.15  12.37  #9
| 36>   C  11.28  9.16  11.91  #10
| 37>   H  12.37  9.12  11.82  #11
| 38>   H  10.99  8.31  11.22  #12
| 39>   O  11.01  8.78  13.27  #13
| 40>   H  11.12  7.84  13.43  #14
| 41>   O  11.31  13.35  8.79  #15
| 42>   H  10.82  14.12  8.54  #16
| 43>   O  10.1  16.09  8.21  #17
| 44>   H  9.3  16.06  8.83  #18
| 45>   H  9.73  15.8  7.37  #19
| 46>   O  11.65  5.91  13.48  #20
| 47>   H  10.83  5.49  13.91  #21
| 48>   H  11.71  5.4  12.7  #22
| 49>   O  9.76  14.05  13.07  #23
| 50>   H  9.05  13.46  12.7  #24
| 51>   H  10.69  13.66  13.1  #25
| 52>   O  13.78  13.47  7.77  #26
| 53>   H  12.86  13.39  8.09  #27
| 54>   H  13.63  13.23  6.81  #28
| 55>   O  10.88  11.83  5.64  #29
| 56>   H  11.24  11.81  4.75  #30
| 57>   H  11.2  12.7  5.88  #31
| 58>   O  11.89  9.59  6.75  #32
| 59>   H  11.4  10.32  6.4  #33
| 60>   H  11.6  8.9  6.14  #34
| 61>   O  14.56  9.78  11.81  #35
| 62>   H  14.62  10.08  12.7  #36
| 63>   H  14.82  10.52  11.16  #37
| 64>   O  11.89  10.55  3.03  #38
| 65>   H  11.31  10.48  2.25  #39
| 66>   H  12.07  9.68  3.42  #40
| 67>   O  14.36  13.52  12.19  #41
| 68>   H  13.95  14.27  11.71  #42
| 69>   H  14.3  12.94  11.43  #43
| 70>   O  13.05  4.61  11.12  #44
| 71>   H  13.6  5.18  10.54  #45
| 72>   H  12.61  3.98  10.5  #46
| 73>   O  16.38  13.18  5.77  #47
| 74>   H  15.64  12.67  5.43  #48
| 75>   H  15.99  13.98  6.2  #49
| 76>   O  9.24  9.99  14.75  #50
| 77>   H  9.77  10.52  15.36  #51
| 78>   H  9.97  9.52  14.24  #52
| 79>   O  10.41  5.56  10.06  #53
| 80>   H  9.6  6.02  10.29  #54
| 81>   H  11.14  5.94  10.62  #55
| 82>   O  8.28  15.46  6.05  #56
| 83>   H  7.62  16.18  5.95  #57
| 84>   H  7.91  14.59  5.8  #58
| 85>   O  6.3  9.19  11.72  #59
| 86>   H  6.36  9.73  12.48  #60
| 87>   H  6.73  9.71  11  #61
| 88>   O  8.28  18.88  8.03  #62
| 89>   H  9.2  18.97  7.76  #63
| 90>   H  8.35  18.09  8.63  #64
| 91>   O  8.96  15.52  15.35  #65
| 92>   H  9.25  15.05  14.52  #66
| 93>   H  8.53  16.3  15.01  #67
| 94>   O  7.17  11.34  13.83  #68
| 95>   H  8.1  10.98  13.83  #69
| 96>   H  6.96  11.95  14.51  #70
| 97>   O  14.44  9.24  8.38  #71
| 98>   H  13.72  9.46  7.8  #72
| 99>   H  14.92  10.04  8.5  #73
|100>   O  10.77  16.29  11.33  #74
|101>   H  10.59  15.42  11.72  #75
|102>   H  10.83  16.14  10.38  #76
|103>   O  11.14  18.75  7.89  #77
|104>   H  11.36  17.79  7.93  #78
|105>   H  11.94  19.14  7.45  #79
|106>   O  12.94  4.86  15.77  #80
|107>   H  12.72  5.41  15.04  #81
|108>   H  13.6  5.25  16.32  #82
|109>   O  13.07  16.74  7.89  #83
|110>   H  13.94  16.81  7.48  #84
|111>   H  12.83  15.84  7.71  #85
|112>   O  14.23  11.62  5.24  #86
|113>   H  13.84  11.08  5.92  #87
|114>   H  14.3  11.06  4.43  #88
|115>   O  8.12  12.35  5.38  #89
|116>   H  7.91  12.03  4.52  #90
|117>   H  9.03  12.15  5.61  #91
|118>   O  7.6  10.81  9.77  #92
|119>   H  6.81  11.16  9.32  #93
|120>   H  8.05  10.16  9.2  #94
|121>   O  14.36  9.32  14.53  #95
|122>   H  13.45  9.4  14.18  #96
|123>   H  14.56  10.03  15.11  #97
|124>   O  7.79  14.3  9.11  #98
|125>   H  7.41  14.01  9.92  #99
|126>   H  7.1  14.63  8.57  #100
|127>   O  12.24  12.74  13.65  #101
|128>   H  12.52  12.73  14.59  #102
|129>   H  12.96  13.14  13.09  #103
|130>   O  8.82  5.57  13.97  #104
|131>   H  8.81  5.15  13.13  #105
|132>   H  8.11  6.2  14.1  #106
|133>   O  7.38  13.01  11.78  #107
|134>   H  7.19  12.45  12.52  #108
|135>   H  7.71  12.32  11.23  #109
|136>   O  8.16  17.22  10.45  #110
|137>   H  8.93  16.88  10.87  #111
|138>   H  7.54  16.53  10.6  #112
|139>   O  9.26  8.86  7.99  #113
|140>   H  9.05  7.93  7.93  #114
|141>   H  10.23  8.9  7.86  #115
|142>   O  15.13  11.98  9.93  #116
|143>   H  14.92  12.29  9.04  #117
|144>   H  16.06  12.07  10.08  #118
|145>   Q  0.6645  9.36$  13.78$  19.5$
|146>   Q  0.6645  8.72$  13.28$  18.22$
|147>   Q  -1.3290  9.34$  13.54$  18.69$
|148>   Q  0.6645  10.82$  7.21$  4.56$
|149>   Q  0.6645  10.78$  7.13$  6.01$
|150>   Q  -1.3290  11.1$  7.41$  5.33$
|151>   Q  0.6645  2.42$  11.96$  9.39$
|152>   Q  0.6645  3.74$  12.55$  8.97$
|153>   Q  -1.3290  3.03$  12.54$  9.41$
|154>   Q  0.6645  19.75$  14.55$  9.91$
|155>   Q  0.6645  20.01$  14.46$  8.45$
|156>   Q  -1.3290  19.98$  14.15$  9.24$
|157>   Q  0.6645  12.47$  19.1$  1.25$
|158>   Q  0.6645  13.24$  18.16$  0.32$
|159>   Q  -1.3290  13.09$  18.88$  0.72$
|160>   Q  0.6645  1.12$  13.19$  14.17$
|161>   Q  0.6645  2.3$  13.21$  15.18$
|162>   Q  -1.3290  1.5$  13.37$  14.91$
|163>   Q  0.6645  13.95$  7.04$  9.14$
|164>   Q  0.6645  14.35$  5.74$  8.59$
|165>   Q  -1.3290  13.85$  6.22$  9.03$
|166>   Q  0.6645  12.81$  2.24$  17.42$
|167>   Q  0.6645  13.5$  0.95$  16.82$
|168>   Q  -1.3290  13.32$  1.55$  17.4$
|169>   Q  0.6645  15.77$  15.72$  13.21$
|170>   Q  0.6645  15.77$  14.35$  12.61$
|171>   Q  -1.3290  16.14$  15.05$  12.93$
|172>   Q  0.6645  5.66$  4.15$  16.67$
|173>   Q  0.6645  4.49$  4.4$  17.56$
|174>   Q  -1.3290  5.23$  4.09$  17.37$
|175>   Q  0.6645  7.83$  8.6$  15.12$
|176>   Q  0.6645  6.66$  7.78$  15.59$
|177>   Q  -1.3290  7.22$  8.04$  15.03$
|178>   Q  0.6645  4.38$  15.54$  14.4$
|179>   Q  0.6645  3.43$  16.6$  13.75$
|180>   Q  -1.3290  4.08$  16.07$  13.79$
|181>   Q  0.6645  9.32$  5.19$  3.26$
|182>   Q  0.6645  9.17$  6.68$  2.91$
|183>   Q  -1.3290  9.56$  6.01$  3.17$
|184>   Q  0.6645  20.76$  10.35$  14.05$
|185>   Q  0.6645  19.38$  9.9$  13.76$
|186>   Q  -1.3290  19.94$  10.3$  14.22$
|187>   Q  0.6645  15.51$  1.74$  13.96$
|188>   Q  0.6645  16.31$  0.35$  13.97$
|189>   Q  -1.3290  16.15$  1.19$  14.11$
|190>   Q  0.6645  5.03$  5.68$  9.23$
|191>   Q  0.6645  6.28$  5.12$  8.79$
|192>   Q  -1.3290  5.8$  5.76$  9.06$
|193>   Q  0.6645  17.73$  9.54$  3.57$
|194>   Q  0.6645  16.41$  9.29$  3.19$
|195>   Q  -1.3290  17.15$  9.55$  3.05$
|196>   Q  0.6645  4.51$  12.16$  1.49$
|197>   Q  0.6645  5.5$  13.29$  1.98$
|198>   Q  -1.3290  5.28$  12.54$  1.62$
|199>   Q  0.6645  12.42$  7.64$  0.97$
|200>   Q  0.6645  13.25$  9$  0.84$
|201>   Q  -1.3290  13.03$  8.25$  1.15$
|202>   Q  0.6645  7.76$  10.45$  19.69$
|203>   Q  0.6645  6.42$  9.75$  20.01$
|204>   Q  -1.3290  7.18$  9.83$  19.61$
|205>   Q  0.6645  9.88$  2.35$  15.33$
|206>   Q  0.6645  8.75$  3.31$  15.45$
|207>   Q  -1.3290  9.35$  2.84$  15.77$
|208>   Q  0.6645  13.71$  3.65$  14.24$
|209>   Q  0.6645  13.52$  3.53$  12.71$
|210>   Q  -1.3290  13.72$  3.24$  13.48$
|211>   Q  0.6645  14.6$  15.46$  3.62$
|212>   Q  0.6645  15.14$  16.98$  3.57$
|213>   Q  -1.3290  15.14$  16.12$  3.78$
|214>   Q  0.6645  9.14$  5.72$  7.17$
|215>   Q  0.6645  10.15$  5.94$  8.4$
|216>   Q  -1.3290  9.86$  5.99$  7.57$
|217>   Q  0.6645  7.84$  4.69$  5.37$
|218>   Q  0.6645  6.88$  5.68$  6.01$
|219>   Q  -1.3290  7.45$  5.07$  6.03$
|220>   Q  0.6645  11.6$  16.1$  18.81$
|221>   Q  0.6645  12.45$  14.85$  18.85$
|222>   Q  -1.3290  12.26$  15.64$  19.04$
|223>   Q  0.6645  18.81$  12.67$  10.24$
|224>   Q  0.6645  17.99$  11.84$  11.25$
|225>   Q  -1.3290  18.11$  12.35$  10.59$
|226>   Q  0.6645  15.79$  5.26$  20.25$
|227>   Q  0.6645  14.74$  5.33$  21.51$
|228>   Q  -1.3290  15$  5.32$  20.69$
|229>   Q  0.6645  10.78$  7.96$  17.89$
|230>   Q  0.6645  12.3$  8.3$  18.27$
|231>   Q  -1.3290  11.46$  8.44$  17.99$
|232>   Q  0.6645  11.39$  3.94$  19.49$
|233>   Q  0.6645  11.18$  5.26$  20.15$
|234>   Q  -1.3290  11.32$  4.42$  20.16$
|235>   Q  0.6645  15.54$  11.71$  19.5$
|236>   Q  0.6645  15.92$  12.95$  18.51$
|237>   Q  -1.3290  15.48$  12.24$  18.79$
|238>   Q  0.6645  10.76$  0.54$  18.64$
|239>   Q  0.6645  11.27$  1.06$  19.94$
|240>   Q  -1.3290  10.7$  0.64$  19.47$
|241>   Q  0.6645  17.3$  6.4$  18.86$
|242>   Q  0.6645  17.74$  5.24$  19.9$
|243>   Q  -1.3290  17.37$  5.58$  19.2$
|244>   Q  0.6645  10.28$  15.61$  2.84$
|245>   Q  0.6645  11.53$  15.25$  1.81$
|246>   Q  -1.3290  10.98$  15.2$  2.53$
|247>   Q  0.6645  6.83$  12.63$  16.8$
|248>   Q  0.6645  7.65$  13.9$  16.22$
|249>   Q  -1.3290  7.23$  13.42$  16.82$
|250>   Q  0.6645  8.19$  2.31$  8.86$
|251>   Q  0.6645  8.4$  0.7$  9.15$
|252>   Q  -1.3290  8.51$  1.57$  9.27$
|253>   Q  0.6645  6.22$  19.11$  11.7$
|254>   Q  0.6645  7.68$  18.78$  11.32$
|255>   Q  -1.3290  7.07$  19.19$  11.76$
|256>   Q  0.6645  10.9$  20.37$  9.02$
|257>   Q  0.6645  10.74$  21.78$  9.77$
|258>   Q  -1.3290  10.94$  21.22$  9.13$
|259>   Q  0.6645  6.3$  18.17$  15.28$
|260>   Q  0.6645  6.2$  19.18$  16.41$
|261>   Q  -1.3290  5.92$  18.58$  15.9$
|262>   Q  0.6645  21.16$  8.8$  15.51$
|263>   Q  0.6645  20.19$  7.63$  15.62$
|264>   Q  -1.3290  20.83$  8.12$  15.88$
|265>   Q  0.6645  11.86$  18.39$  9.82$
|266>   Q  0.6645  13.29$  18.66$  10.42$
|267>   Q  -1.3290  12.44$  18.58$  10.44$
|268>   Q  0.6645  15.73$  15.9$  5.91$
|269>   Q  0.6645  16.2$  15.93$  7.5$
|270>   Q  -1.3290  15.85$  15.65$  6.75$
|271>   Q  0.6645  11.79$  18.53$  3.47$
|272>   Q  0.6645  11.8$  20.13$  3.57$
|273>   Q  -1.3290  11.61$  19.36$  3.24$
|274>   Q  0.6645  18.92$  14.73$  4.37$
|275>   Q  0.6645  18.04$  13.69$  5.02$
|276>   Q  -1.3290  18.73$  14$  4.66$
|277>   Q  0.6645  18.95$  12.05$  15.45$
|278>   Q  0.6645  18.29$  13.33$  15.55$
|279>   Q  -1.3290  18.31$  12.54$  15.37$
|280>   Q  0.6645  18.32$  15.41$  6.94$
|281>   Q  0.6645  19.61$  14.96$  6.17$
|282>   Q  -1.3290  19.17$  15.31$  6.79$
|283>   Q  0.6645  13.05$  21.34$  14.42$
|284>   Q  0.6645  13.89$  20.63$  15.59$
|285>   Q  -1.3290  13.24$  21.07$  15.25$
|286>   Q  0.6645  7.03$  10.83$  5.85$
|287>   Q  0.6645  6.71$  9.28$  5.76$
|288>   Q  -1.3290  6.56$  10.11$  5.81$
|289>   Q  0.6645  8.35$  8.11$  1.23$
|290>   Q  0.6645  7.47$  8.64$  2.53$
|291>   Q  -1.3290  7.98$  8.13$  2.03$
|292>   Q  0.6645  17.13$  16.2$  4.18$
|293>   Q  0.6645  18.11$  16.86$  3.11$
|294>   Q  -1.3290  17.89$  16.4$  3.81$
|295>   Q  0.6645  16.1$  20.3$  6.66$
|296>   Q  0.6645  16.62$  18.88$  6.7$
|297>   Q  -1.3290  16.07$  19.48$  6.82$
|298>   Q  0.6645  8.4$  18.78$  14.97$
|299>   Q  0.6645  7.89$  18.23$  13.54$
|300>   Q  -1.3290  8.14$  18.22$  14.36$
|301>   Q  0.6645  6.51$  4.02$  11.99$
|302>   Q  0.6645  6.66$  5.66$  12.02$
|303>   Q  -1.3290  6.38$  4.86$  12.23$
|304>   Q  0.6645  2.35$  5.49$  12.84$
|305>   Q  0.6645  1.87$  4.44$  13.95$
|306>   Q  -1.3290  1.84$  5.16$  13.49$
|307>   Q  0.6645  21.05$  11.04$  6.86$
|308>   Q  0.6645  19.47$  11.2$  6.8$
|309>   Q  -1.3290  20.3$  11.17$  6.5$
|310>   Q  0.6645  6.71$  5.66$  20.15$
|311>   Q  0.6645  6.14$  4.53$  19.44$
|312>   Q  -1.3290  6.37$  4.93$  20.13$
|313>   Q  0.6645  8.17$  10.9$  2.28$
|314>   Q  0.6645  6.59$  11.17$  2.57$
|315>   Q  -1.3290  7.4$  10.85$  2.7$
|316>   Q  0.6645  19.81$  8.31$  8.96$
|317>   Q  0.6645  21.1$  9.07$  9.29$
|318>   Q  -1.3290  20.61$  8.38$  9.24$
|319>   Q  0.6645  18.29$  18.53$  9.08$
|320>   Q  0.6645  19.2$  19.62$  9.53$
|321>   Q  -1.3290  18.5$  19.16$  9.56$
|322>   Q  0.6645  4.6$  13.27$  15.78$
|323>   Q  0.6645  4.35$  13.12$  14.24$
|324>   Q  -1.3290  4.61$  13.52$  14.93$
|325>   Q  0.6645  4.91$  1.07$  14.96$
|326>   Q  0.6645  4.71$  1.7$  16.38$
|327>   Q  -1.3290  4.95$  1.67$  15.56$
|328>   Q  0.6645  13.09$  17.31$  16.4$
|329>   Q  0.6645  13.6$  18.08$  17.58$
|330>   Q  -1.3290  13.67$  17.73$  16.82$
|331>   Q  0.6645  3.41$  10.27$  4.48$
|332>   Q  0.6645  4.98$  10.31$  4.72$
|333>   Q  -1.3290  4.23$  10.34$  4.27$
|334>   Q  0.6645  5.91$  18.23$  4.41$
|335>   Q  0.6645  4.77$  17.52$  3.48$
|336>   Q  -1.3290  5.39$  18.05$  3.73$
|337>   Q  0.6645  5.01$  15.3$  7.89$
|338>   Q  0.6645  5.24$  14.48$  6.5$
|339>   Q  -1.3290  5.34$  14.73$  7.35$
|340>   Q  0.6645  15.9$  3.64$  8.83$
|341>   Q  0.6645  15.7$  2.9$  7.59$
|342>   Q  -1.3290  16.12$  3.4$  8.08$
|343>   Q  0.6645  15.81$  13.06$  2.45$
|344>   Q  0.6645  15.98$  11.65$  3.01$
|345>   Q  -1.3290  15.56$  12.3$  2.74$
|346>   Q  0.6645  18.23$  17.75$  5.01$
|347>   Q  0.6645  18.78$  17.68$  6.4$
|348>   Q  -1.3290  18.38$  18.04$  5.79$
|349>   Q  0.6645  10.77$  0.48$  7.04$
|350>   Q  0.6645  10.43$  1.76$  6.46$
|351>   Q  -1.3290  10.44$  0.96$  6.47$
|352>   Q  0.6645  13.07$  6.65$  5.38$
|353>   Q  0.6645  14.37$  6.49$  6.13$
|354>   Q  -1.3290  13.9$  6.6$  5.46$
|355>   Q  0.6645  4.02$  14.41$  17.71$
|356>   Q  0.6645  5.46$  14.04$  17.64$
|357>   Q  -1.3290  4.63$  13.89$  17.55$
|358>   Q  0.6645  4.78$  18.1$  10.18$
|359>   Q  0.6645  3.87$  19.05$  10.79$
|360>   Q  -1.3290  4.61$  18.82$  10.56$
|361>   Q  0.6645  9.75$  4.06$  10.95$
|362>   Q  0.6645  9.01$  2.8$  11.43$
|363>   Q  -1.3290  9.28$  3.59$  11.5$
|364>   Q  0.6645  8.19$  2.31$  19.64$
|365>   Q  0.6645  7.67$  3.45$  20.51$
|366>   Q  -1.3290  8.05$  2.69$  20.38$
|367>   Q  0.6645  9.91$  11.56$  17.32$
|368>   Q  0.6645  10.95$  10.31$  17.31$
|369>   Q  -1.3290  10.54$  11.03$  17.02$
|370>   Q  0.6645  16.37$  4.09$  11.03$
|371>   Q  0.6645  16.32$  5.61$  10.91$
|372>   Q  -1.3290  16.56$  4.84$  10.7$
|373>   Q  0.6645  10.81$  6.44$  1.61$
|374>   Q  0.6645  10.87$  5.66$  0.23$
|375>   Q  -1.3290  10.93$  6.32$  0.75$
|376>   Q  0.6645  14.88$  8.37$  19.07$
|377>   Q  0.6645  14.07$  7.22$  19.48$
|378>   Q  -1.3290  14.22$  7.89$  19.03$
|379>   Q  0.6645  14$  19.66$  5.93$
|380>   Q  0.6645  12.96$  20.68$  5.38$
|381>   Q  -1.3290  13.28$  20.11$  5.92$
|382>   Q  0.6645  18.86$  16.19$  11.27$
|383>   Q  0.6645  17.52$  15.41$  11.39$
|384>   Q  -1.3290  18.15$  15.79$  10.99$
|385>   Q  0.6645  2.07$  13.77$  6.37$
|386>   Q  0.6645  2.04$  13.77$  7.96$
|387>   Q  -1.3290  1.75$  13.92$  7.16$
|388>   Q  0.6645  9.75$  15.51$  17.93$
|389>   Q  0.6645  9.58$  16.51$  16.93$
|390>   Q  -1.3290  9.96$  16.2$  17.58$
|391>   Q  0.6645  3.41$  16.31$  9.57$
|392>   Q  0.6645  4.7$  15.9$  10.23$
|393>   Q  -1.3290  4.25$  16.3$  9.67$
|394>   Q  0.6645  7.22$  3.65$  7.48$
|395>   Q  0.6645  6.3$  3.05$  8.55$
|396>   Q  -1.3290  6.99$  3.45$  8.28$
|397>   Q  0.6645  17.48$  9.52$  15.97$
|398>   Q  0.6645  18.91$  9.09$  16.09$
|399>   Q  -1.3290  18.16$  9.33$  16.38$
|400>   Q  0.6645  13.21$  3.27$  6.8$
|401>   Q  0.6645  14.18$  3.1$  5.67$
|402>   Q  -1.3290  13.9$  2.96$  6.43$
|403>   Q  0.6645  20.51$  4.5$  9.98$
|404>   Q  0.6645  19.12$  4.92$  10.58$
|405>   Q  -1.3290  19.97$  4.77$  10.59$
|406>   Q  0.6645  12.05$  12.4$  20.38$
|407>   Q  0.6645  12.62$  11.75$  21.63$
|408>   Q  -1.3290  12.12$  12.28$  21.2$
|409>   Q  0.6645  2.57$  9.36$  11.22$
|410>   Q  0.6645  1.21$  9.92$  11.29$
|411>   Q  -1.3290  2.01$  9.95$  11.35$
|412>   Q  0.6645  17.27$  8.84$  19.45$
|413>   Q  0.6645  17.47$  8.77$  17.95$
|414>   Q  -1.3290  17.05$  8.64$  18.67$
|415>   Q  0.6645  6.29$  14.66$  11.98$
|416>   Q  0.6645  5.47$  15.93$  12.47$
|417>   Q  -1.3290  5.95$  15.44$  11.97$
|418>   Q  0.6645  16.63$  5.42$  7.29$
|419>   Q  0.6645  16.55$  6.93$  7.66$
|420>   Q  -1.3290  16.27$  6.18$  7.41$
|421>   Q  0.6645  12.63$  18.98$  14.67$
|422>   Q  0.6645  12.12$  17.6$  14.57$
|423>   Q  -1.3290  12.18$  18.39$  14.33$
|424>   Q  0.6645  1.79$  9.17$  8.21$
|425>   Q  0.6645  1.57$  7.59$  7.9$
|426>   Q  -1.3290  1.94$  8.38$  7.89$
|427>   Q  0.6645  14.64$  10.84$  0.11$
|428>   Q  0.6645  14.19$  11.35$  1.44$
|429>   Q  -1.3290  14.1$  10.9$  0.74$
|430>   Q  0.6645  18.66$  8.05$  7.19$
|431>   Q  0.6645  17.73$  9.16$  7.73$
|432>   Q  -1.3290  18.15$  8.42$  7.74$
|433>   Q  0.6645  17.65$  11.72$  8.33$
|434>   Q  0.6645  17.24$  12.01$  6.92$
|435>   Q  -1.3290  17.56$  11.51$  7.55$
|436>   Q  0.6645  10.05$  5.51$  18.1$
|437>   Q  0.6645  8.77$  6.37$  18.52$
|438>   Q  -1.3290  9.62$  6.14$  18.48$
|439>   Q  0.6645  11.72$  4.13$  16.86$
|440>   Q  0.6645  10.5$  3.22$  17.07$
|441>   Q  -1.3290  11.2$  3.63$  17.33$
|442>   Q  0.6645  3.27$  4.08$  11.21$
|443>   Q  0.6645  4.53$  4.92$  11.56$
|444>   Q  -1.3290  3.68$  4.78$  11.31$
|445>   Q  0.6645  7.65$  20.86$  12.58$
|446>   Q  0.6645  8.59$  22.04$  12.64$
|447>   Q  -1.3290  7.9$  21.63$  12.81$
|448>   Q  0.6645  3.7$  2.91$  8.69$
|449>   Q  0.6645  4.7$  2.43$  9.82$
|450>   Q  -1.3290  4.34$  2.46$  9.02$
|451>   Q  0.6645  6.75$  20.76$  10.02$
|452>   Q  0.6645  7.42$  20.45$  8.77$
|453>   Q  -1.3290  7.03$  20.96$  9.3$
|454>   Q  0.6645  19.44$  5.5$  14.63$
|455>   Q  0.6645  18.32$  6.46$  14.52$
|456>   Q  -1.3290  19.04$  6.19$  14.81$
|457>   Q  0.6645  -0.33$  13.62$  12.83$
|458>   Q  0.6645  1.06$  13.39$  12.15$
|459>   Q  -1.3290  0.33$  13.14$  12.54$
|460>   Q  0.6645  17.4$  14.99$  14.59$
|461>   Q  0.6645  17.42$  15.8$  15.77$
|462>   Q  -1.3290  17.77$  15.2$  15.3$
|463>   Q  0.6645  13.12$  21.36$  12.08$
|464>   Q  0.6645  12.52$  20.31$  12.85$
|465>   Q  -1.3290  13.13$  20.81$  12.67$
|466>   Q  0.6645  3.55$  6.87$  11.56$
|467>   Q  0.6645  4.59$  8.03$  11.51$
|468>   Q  -1.3290  3.82$  7.7$  11.64$
|469>   Q  0.6645  6.59$  10.22$  15.66$
|470>   Q  0.6645  6.98$  10.36$  17.2$
|471>   Q  -1.3290  6.62$  10.57$  16.45$
|472>   Q  0.6645  8.16$  2.24$  17.15$
|473>   Q  0.6645  6.67$  2.27$  17.53$
|474>   Q  -1.3290  7.49$  2.05$  17.64$
|475>   Q  0.6645  16.16$  5.7$  15.1$
|476>   Q  0.6645  15.63$  7.14$  14.88$
|477>   Q  -1.3290  16.06$  6.43$  14.7$
|478>   Q  0.6645  17.35$  16.47$  9.41$
|479>   Q  0.6645  16.41$  17.58$  8.98$
|480>   Q  -1.3290  16.96$  16.99$  8.87$
|481>   Q  0.6645  11.8$  1.9$  10.74$
|482>   Q  0.6645  10.51$  2.26$  10.17$
|483>   Q  -1.3290  11.3$  2.36$  10.26$
|484>   Q  0.6645  11.69$  1.26$  15.34$
|485>   Q  0.6645  12.23$  2.27$  14.07$
|486>   Q  -1.3290  11.67$  1.77$  14.57$
|487>   Q  0.6645  15.81$  18.62$  14.11$
|488>   Q  0.6645  14.75$  18.01$  13.22$
|489>   Q  -1.3290  15.47$  18.01$  13.66$
|490>   Q  0.6645  17.68$  17.92$  12.85$
|491>   Q  0.6645  18.09$  18.21$  11.45$
|492>   Q  -1.3290  18.2$  18.22$  12.26$
|493>   Q  0.6645  2.73$  8.3$  14.84$
|494>   Q  0.6645  3.32$  8.5$  13.46$
|495>   Q  -1.3290  3.21$  8.66$  14.27$
|496>   Q  0.6645  3.05$  14.74$  12.54$
|497>   Q  0.6645  3.17$  14.03$  11.13$
|498>   Q  -1.3290  2.8$  14.53$  11.77$
|499>   Q  0.6645  7.28$  0.29$  7.51$
|500>   Q  0.6645  8.39$  0.44$  6.3$
|501>   Q  -1.3290  7.62$  0.34$  6.69$
|502>   Q  0.6645  15.71$  11.35$  17.02$
|503>   Q  0.6645  16.53$  11.72$  15.73$
|504>   Q  -1.3290  15.98$  11.29$  16.23$
|505>   Q  0.6645  7.75$  15.69$  3.11$
|506>   Q  0.6645  8.62$  16.33$  4.14$
|507>   Q  -1.3290  8.33$  16.22$  3.37$
|508>   Q  0.6645  5.94$  3.15$  15.01$
|509>   Q  0.6645  6.77$  4.19$  14.22$
|510>   Q  -1.3290  6.5$  3.78$  14.9$
|511>   Q  0.6645  5.29$  10.92$  7.72$
|512>   Q  0.6645  5.81$  12.31$  7.47$
|513>   Q  -1.3290  5.51$  11.68$  7.96$
|514>   Q  0.6645  7.91$  18.42$  4.96$
|515>   Q  0.6645  7.52$  18.32$  6.38$
|516>   Q  -1.3290  7.46$  18.1$  5.6$
|517>   Q  0.6645  18.19$  3.1$  15.35$
|518>   Q  0.6645  16.77$  2.59$  15.44$
|519>   Q  -1.3290  17.39$  3.07$  15.63$
|520>   Q  0.6645  8.48$  12.07$  22.21$
|521>   Q  0.6645  6.96$  12.1$  21.9$
|522>   Q  -1.3290  7.76$  12.26$  21.79$
|523>   Q  0.6645  15.37$  7.9$  11.87$
|524>   Q  0.6645  16.04$  6.89$  12.76$
|525>   Q  -1.3290  15.99$  7.36$  12.04$
|526>   Q  0.6645  19.71$  10.8$  18.6$
|527>   Q  0.6645  18.82$  10.96$  17.26$
|528>   Q  -1.3290  19.45$  11.18$  17.88$
|529>   Q  0.6645  10.4$  -0.51$  11.85$
|530>   Q  0.6645  10.89$  0.7$  12.62$
|531>   Q  -1.3290  10.44$  0.32$  11.99$
|532>   Q  0.6645  9.65$  18.99$  3.46$
|533>   Q  0.6645  8.53$  18.2$  2.92$
|534>   Q  -1.3290  8.86$  18.91$  3.19$
|535>   Q  0.6645  15.13$  20.58$  13.43$
|536>   Q  0.6645  16.41$  20.54$  12.56$
|537>   Q  -1.3290  15.98$  20.6$  13.29$
|538>   Q  0.6645  12.79$  15.25$  15.24$
|539>   Q  0.6645  11.55$  15.92$  16.02$
|540>   Q  -1.3290  12.21$  15.85$  15.46$
|541>   Q  0.6645  4.08$  13.5$  4.31$
|542>   Q  0.6645  5.13$  12.56$  4.64$
|543>   Q  -1.3290  4.84$  13.3$  4.52$
|544>   Q  0.6645  15.11$  19.45$  8.61$
|545>   Q  0.6645  15.22$  19.72$  10.07$
|546>   Q  -1.3290  14.96$  19.28$  9.42$
|547>   Q  0.6645  5.16$  6.99$  5.63$
|548>   Q  0.6645  5.95$  6.79$  4.2$
|549>   Q  -1.3290  5.84$  6.92$  5.05$
|550>   Q  0.6645  14.01$  15.93$  9.86$
|551>   Q  0.6645  12.87$  16.04$  10.88$
|552>   Q  -1.3290  13.61$  15.79$  10.6$
|553>   Q  0.6645  10.01$  7.64$  21.88$
|554>   Q  0.6645  9.02$  8$  20.78$
|555>   Q  -1.3290  9.36$  8.1$  21.55$
|556>   Q  0.6645  12.03$  14.11$  21.66$
|557>   Q  0.6645  12.12$  15.43$  21$
|558>   Q  -1.3290  11.94$  14.93$  21.62$
|559>   Q  0.6645  15.63$  19.27$  3.7$
|560>   Q  0.6645  16.06$  18.61$  2.36$
|561>   Q  -1.3290  15.59$  18.73$  3.05$
|562>   Q  0.6645  18.85$  2.73$  12.39$
|563>   Q  0.6645  17.59$  2.6$  13.21$
|564>   Q  -1.3290  18.02$  2.75$  12.52$
|565>   Q  0.6645  14.69$  3.08$  20.11$
|566>   Q  0.6645  14.36$  2.18$  18.95$
|567>   Q  -1.3290  14.84$  2.47$  19.56$
|568>   Q  0.6645  14.71$  12.79$  15.82$
|569>   Q  0.6645  13.73$  13.12$  16.97$
|570>   Q  -1.3290  14.06$  13.19$  16.18$
|571>   Q  0.6645  11.86$  16.07$  4.43$
|572>   Q  0.6645  12.09$  17.16$  5.51$
|573>   Q  -1.3290  11.85$  16.85$  4.78$
|574>   Q  0.6645  14.26$  8.8$  2.74$
|575>   Q  0.6645  14.41$  8.06$  4.19$
|576>   Q  -1.3290  14.56$  8.66$  3.53$
|577>   Q  0.6645  10$  21.68$  16.42$
|578>   Q  0.6645  11.53$  21.34$  16.5$
|579>   Q  -1.3290  10.83$  21.83$  16.58$
|580>   Q  0.6645  13.51$  0.44$  9.74$
|581>   Q  0.6645  14.55$  1.06$  10.65$
|582>   Q  -1.3290  13.79$  0.84$  10.43$
|583>   Q  0.6645  6.55$  7.32$  17.54$
|584>   Q  0.6645  6.98$  8.16$  18.78$
|585>   Q  -1.3290  6.96$  7.45$  18.27$
|586>   Q  0.6645  4.87$  6.69$  7.48$
|587>   Q  0.6645  3.56$  7.42$  7.12$
|588>   Q  -1.3290  4.18$  6.88$  7.01$
|589>   Q  0.6645  17.03$  2.03$  9.46$
|590>   Q  0.6645  17$  2.02$  11.05$
|591>   Q  -1.3290  16.71$  1.88$  10.24$
|592>   Q  0.6645  10.33$  19.1$  13.02$
|593>   Q  0.6645  11.22$  19.22$  11.74$
|594>   Q  -1.3290  10.63$  19.44$  12.29$
|595>   Q  0.6645  10.72$  11.45$  0.28$
|596>   Q  0.6645  9.81$  10.22$  0.31$
|597>   Q  -1.3290  10.13$  10.92$  0.59$
|598>   Q  0.6645  4.46$  7.72$  15.89$
|599>   Q  0.6645  4.35$  7.66$  17.27$
|600>   Q  -1.3290  4.8$  7.64$  16.59$
|601>   Q  0.6645  0.2$  8.84$  13.05$
|602>   Q  0.6645  1.34$  9.65$  13.7$
|603>   Q  -1.3290  0.56$  9.33$  13.63$
|604>   Q  0.6645  6.78$  1.84$  10.88$
|605>   Q  0.6645  5.54$  1.83$  11.85$
|606>   Q  -1.3290  6.07$  2.15$  11.27$
|607>   Q  0.6645  19.53$  8.55$  12.15$
|608>   Q  0.6645  17.98$  8.81$  12.02$
|609>   Q  -1.3290  18.8$  9.01$  12.12$
|610>   Q  0.6645  13.7$  13.33$  4.07$
|611>   Q  0.6645  12.43$  13.94$  3.65$
|612>   Q  -1.3290  13.04$  13.83$  4.15$
|613>   Q  0.6645  11.86$  12.5$  17.83$
|614>   Q  0.6645  13.17$  12.29$  18.73$
|615>   Q  -1.3290  12.51$  12.71$  18.38$
|616>   Q  0.6645  15.56$  4.68$  17.51$
|617>   Q  0.6645  15.01$  5.99$  17.88$
|618>   Q  -1.3290  15.17$  5.4$  17.34$
|619>   Q  0.6645  4.17$  10.85$  13.95$
|620>   Q  0.6645  3.29$  11.32$  12.74$
|621>   Q  -1.3290  3.73$  11.41$  13.49$
|622>   Q  0.6645  10.87$  4.29$  7.04$
|623>   Q  0.6645  11.36$  3.1$  7.89$
|624>   Q  -1.3290  11.2$  3.5$  7.18$
|625>   Q  0.6645  13.51$  -0.43$  7.12$
|626>   Q  0.6645  13.78$  1.17$  7.22$
|627>   Q  -1.3290  13.78$  0.35$  7.47$
|628>   Q  0.6645  15.67$  17.11$  16.74$
|629>   Q  0.6645  17.22$  17.59$  16.84$
|630>   Q  -1.3290  16.53$  17.11$  16.6$
|631>   Q  0.6645  17.11$  20.44$  10.2$
|632>   Q  0.6645  16.63$  21.87$  10.32$
|633>   Q  -1.3290  16.54$  21.02$  10.31$
|634>   Q  0.6645  21.54$  11.6$  11.77$
|635>   Q  0.6645  20.27$  10.8$  11.35$
|636>   Q  -1.3290  21.1$  11.03$  11.3$
|637>   Q  0.6645  7.12$  6.67$  10.26$
|638>   Q  0.6645  7.48$  7.84$  11.25$
|639>   Q  -1.3290  7.61$  7.14$  10.77$
|640>   Q  0.6645  13.57$  3.7$  3.47$
|641>   Q  0.6645  14.15$  5.02$  4.25$
|642>   Q  -1.3290  14.1$  4.19$  3.94$
|643>   Q  0.6645  6.47$  16.08$  1.47$
|644>   Q  0.6645  5.59$  15.54$  2.7$
|645>   Q  -1.3290  6.13$  15.5$  2.01$
|646> *
|647> 
|648>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.750000   12.700000    9.980000
  H     10.880000   13.410000   10.750000
  H      9.680000   12.580000    9.810000
  C     11.390000   11.330000   10.300000
  H     11.660000   10.710000    9.380000
  H     12.370000   11.640000   10.740000
  C     10.640000   10.530000   11.490000
  H      9.600000   10.350000   11.160000
  H     10.580000   11.150000   12.370000
  C     11.280000    9.160000   11.910000
  H     12.370000    9.120000   11.820000
  H     10.990000    8.310000   11.220000
  O     11.010000    8.780000   13.270000
  H     11.120000    7.840000   13.430000
  O     11.310000   13.350000    8.790000
  H     10.820000   14.120000    8.540000
  O     10.100000   16.090000    8.210000
  H      9.300000   16.060000    8.830000
  H      9.730000   15.800000    7.370000
  O     11.650000    5.910000   13.480000
  H     10.830000    5.490000   13.910000
  H     11.710000    5.400000   12.700000
  O      9.760000   14.050000   13.070000
  H      9.050000   13.460000   12.700000
  H     10.690000   13.660000   13.100000
  O     13.780000   13.470000    7.770000
  H     12.860000   13.390000    8.090000
  H     13.630000   13.230000    6.810000
  O     10.880000   11.830000    5.640000
  H     11.240000   11.810000    4.750000
  H     11.200000   12.700000    5.880000
  O     11.890000    9.590000    6.750000
  H     11.400000   10.320000    6.400000
  H     11.600000    8.900000    6.140000
  O     14.560000    9.780000   11.810000
  H     14.620000   10.080000   12.700000
  H     14.820000   10.520000   11.160000
  O     11.890000   10.550000    3.030000
  H     11.310000   10.480000    2.250000
  H     12.070000    9.680000    3.420000
  O     14.360000   13.520000   12.190000
  H     13.950000   14.270000   11.710000
  H     14.300000   12.940000   11.430000
  O     13.050000    4.610000   11.120000
  H     13.600000    5.180000   10.540000
  H     12.610000    3.980000   10.500000
  O     16.380000   13.180000    5.770000
  H     15.640000   12.670000    5.430000
  H     15.990000   13.980000    6.200000
  O      9.240000    9.990000   14.750000
  H      9.770000   10.520000   15.360000
  H      9.970000    9.520000   14.240000
  O     10.410000    5.560000   10.060000
  H      9.600000    6.020000   10.290000
  H     11.140000    5.940000   10.620000
  O      8.280000   15.460000    6.050000
  H      7.620000   16.180000    5.950000
  H      7.910000   14.590000    5.800000
  O      6.300000    9.190000   11.720000
  H      6.360000    9.730000   12.480000
  H      6.730000    9.710000   11.000000
  O      8.280000   18.880000    8.030000
  H      9.200000   18.970000    7.760000
  H      8.350000   18.090000    8.630000
  O      8.960000   15.520000   15.350000
  H      9.250000   15.050000   14.520000
  H      8.530000   16.300000   15.010000
  O      7.170000   11.340000   13.830000
  H      8.100000   10.980000   13.830000
  H      6.960000   11.950000   14.510000
  O     14.440000    9.240000    8.380000
  H     13.720000    9.460000    7.800000
  H     14.920000   10.040000    8.500000
  O     10.770000   16.290000   11.330000
  H     10.590000   15.420000   11.720000
  H     10.830000   16.140000   10.380000
  O     11.140000   18.750000    7.890000
  H     11.360000   17.790000    7.930000
  H     11.940000   19.140000    7.450000
  O     12.940000    4.860000   15.770000
  H     12.720000    5.410000   15.040000
  H     13.600000    5.250000   16.320000
  O     13.070000   16.740000    7.890000
  H     13.940000   16.810000    7.480000
  H     12.830000   15.840000    7.710000
  O     14.230000   11.620000    5.240000
  H     13.840000   11.080000    5.920000
  H     14.300000   11.060000    4.430000
  O      8.120000   12.350000    5.380000
  H      7.910000   12.030000    4.520000
  H      9.030000   12.150000    5.610000
  O      7.600000   10.810000    9.770000
  H      6.810000   11.160000    9.320000
  H      8.050000   10.160000    9.200000
  O     14.360000    9.320000   14.530000
  H     13.450000    9.400000   14.180000
  H     14.560000   10.030000   15.110000
  O      7.790000   14.300000    9.110000
  H      7.410000   14.010000    9.920000
  H      7.100000   14.630000    8.570000
  O     12.240000   12.740000   13.650000
  H     12.520000   12.730000   14.590000
  H     12.960000   13.140000   13.090000
  O      8.820000    5.570000   13.970000
  H      8.810000    5.150000   13.130000
  H      8.110000    6.200000   14.100000
  O      7.380000   13.010000   11.780000
  H      7.190000   12.450000   12.520000
  H      7.710000   12.320000   11.230000
  O      8.160000   17.220000   10.450000
  H      8.930000   16.880000   10.870000
  H      7.540000   16.530000   10.600000
  O      9.260000    8.860000    7.990000
  H      9.050000    7.930000    7.930000
  H     10.230000    8.900000    7.860000
  O     15.130000   11.980000    9.930000
  H     14.920000   12.290000    9.040000
  H     16.060000   12.070000   10.080000
  Q      9.360000   13.780000   19.500000
  Q      8.720000   13.280000   18.220000
  Q      9.340000   13.540000   18.690000
  Q     10.820000    7.210000    4.560000
  Q     10.780000    7.130000    6.010000
  Q     11.100000    7.410000    5.330000
  Q      2.420000   11.960000    9.390000
  Q      3.740000   12.550000    8.970000
  Q      3.030000   12.540000    9.410000
  Q     19.750000   14.550000    9.910000
  Q     20.010000   14.460000    8.450000
  Q     19.980000   14.150000    9.240000
  Q     12.470000   19.100000    1.250000
  Q     13.240000   18.160000    0.320000
  Q     13.090000   18.880000    0.720000
  Q      1.120000   13.190000   14.170000
  Q      2.300000   13.210000   15.180000
  Q      1.500000   13.370000   14.910000
  Q     13.950000    7.040000    9.140000
  Q     14.350000    5.740000    8.590000
  Q     13.850000    6.220000    9.030000
  Q     12.810000    2.240000   17.420000
  Q     13.500000    0.950000   16.820000
  Q     13.320000    1.550000   17.400000
  Q     15.770000   15.720000   13.210000
  Q     15.770000   14.350000   12.610000
  Q     16.140000   15.050000   12.930000
  Q      5.660000    4.150000   16.670000
  Q      4.490000    4.400000   17.560000
  Q      5.230000    4.090000   17.370000
  Q      7.830000    8.600000   15.120000
  Q      6.660000    7.780000   15.590000
  Q      7.220000    8.040000   15.030000
  Q      4.380000   15.540000   14.400000
  Q      3.430000   16.600000   13.750000
  Q      4.080000   16.070000   13.790000
  Q      9.320000    5.190000    3.260000
  Q      9.170000    6.680000    2.910000
  Q      9.560000    6.010000    3.170000
  Q     20.760000   10.350000   14.050000
  Q     19.380000    9.900000   13.760000
  Q     19.940000   10.300000   14.220000
  Q     15.510000    1.740000   13.960000
  Q     16.310000    0.350000   13.970000
  Q     16.150000    1.190000   14.110000
  Q      5.030000    5.680000    9.230000
  Q      6.280000    5.120000    8.790000
  Q      5.800000    5.760000    9.060000
  Q     17.730000    9.540000    3.570000
  Q     16.410000    9.290000    3.190000
  Q     17.150000    9.550000    3.050000
  Q      4.510000   12.160000    1.490000
  Q      5.500000   13.290000    1.980000
  Q      5.280000   12.540000    1.620000
  Q     12.420000    7.640000    0.970000
  Q     13.250000    9.000000    0.840000
  Q     13.030000    8.250000    1.150000
  Q      7.760000   10.450000   19.690000
  Q      6.420000    9.750000   20.010000
  Q      7.180000    9.830000   19.610000
  Q      9.880000    2.350000   15.330000
  Q      8.750000    3.310000   15.450000
  Q      9.350000    2.840000   15.770000
  Q     13.710000    3.650000   14.240000
  Q     13.520000    3.530000   12.710000
  Q     13.720000    3.240000   13.480000
  Q     14.600000   15.460000    3.620000
  Q     15.140000   16.980000    3.570000
  Q     15.140000   16.120000    3.780000
  Q      9.140000    5.720000    7.170000
  Q     10.150000    5.940000    8.400000
  Q      9.860000    5.990000    7.570000
  Q      7.840000    4.690000    5.370000
  Q      6.880000    5.680000    6.010000
  Q      7.450000    5.070000    6.030000
  Q     11.600000   16.100000   18.810000
  Q     12.450000   14.850000   18.850000
  Q     12.260000   15.640000   19.040000
  Q     18.810000   12.670000   10.240000
  Q     17.990000   11.840000   11.250000
  Q     18.110000   12.350000   10.590000
  Q     15.790000    5.260000   20.250000
  Q     14.740000    5.330000   21.510000
  Q     15.000000    5.320000   20.690000
  Q     10.780000    7.960000   17.890000
  Q     12.300000    8.300000   18.270000
  Q     11.460000    8.440000   17.990000
  Q     11.390000    3.940000   19.490000
  Q     11.180000    5.260000   20.150000
  Q     11.320000    4.420000   20.160000
  Q     15.540000   11.710000   19.500000
  Q     15.920000   12.950000   18.510000
  Q     15.480000   12.240000   18.790000
  Q     10.760000    0.540000   18.640000
  Q     11.270000    1.060000   19.940000
  Q     10.700000    0.640000   19.470000
  Q     17.300000    6.400000   18.860000
  Q     17.740000    5.240000   19.900000
  Q     17.370000    5.580000   19.200000
  Q     10.280000   15.610000    2.840000
  Q     11.530000   15.250000    1.810000
  Q     10.980000   15.200000    2.530000
  Q      6.830000   12.630000   16.800000
  Q      7.650000   13.900000   16.220000
  Q      7.230000   13.420000   16.820000
  Q      8.190000    2.310000    8.860000
  Q      8.400000    0.700000    9.150000
  Q      8.510000    1.570000    9.270000
  Q      6.220000   19.110000   11.700000
  Q      7.680000   18.780000   11.320000
  Q      7.070000   19.190000   11.760000
  Q     10.900000   20.370000    9.020000
  Q     10.740000   21.780000    9.770000
  Q     10.940000   21.220000    9.130000
  Q      6.300000   18.170000   15.280000
  Q      6.200000   19.180000   16.410000
  Q      5.920000   18.580000   15.900000
  Q     21.160000    8.800000   15.510000
  Q     20.190000    7.630000   15.620000
  Q     20.830000    8.120000   15.880000
  Q     11.860000   18.390000    9.820000
  Q     13.290000   18.660000   10.420000
  Q     12.440000   18.580000   10.440000
  Q     15.730000   15.900000    5.910000
  Q     16.200000   15.930000    7.500000
  Q     15.850000   15.650000    6.750000
  Q     11.790000   18.530000    3.470000
  Q     11.800000   20.130000    3.570000
  Q     11.610000   19.360000    3.240000
  Q     18.920000   14.730000    4.370000
  Q     18.040000   13.690000    5.020000
  Q     18.730000   14.000000    4.660000
  Q     18.950000   12.050000   15.450000
  Q     18.290000   13.330000   15.550000
  Q     18.310000   12.540000   15.370000
  Q     18.320000   15.410000    6.940000
  Q     19.610000   14.960000    6.170000
  Q     19.170000   15.310000    6.790000
  Q     13.050000   21.340000   14.420000
  Q     13.890000   20.630000   15.590000
  Q     13.240000   21.070000   15.250000
  Q      7.030000   10.830000    5.850000
  Q      6.710000    9.280000    5.760000
  Q      6.560000   10.110000    5.810000
  Q      8.350000    8.110000    1.230000
  Q      7.470000    8.640000    2.530000
  Q      7.980000    8.130000    2.030000
  Q     17.130000   16.200000    4.180000
  Q     18.110000   16.860000    3.110000
  Q     17.890000   16.400000    3.810000
  Q     16.100000   20.300000    6.660000
  Q     16.620000   18.880000    6.700000
  Q     16.070000   19.480000    6.820000
  Q      8.400000   18.780000   14.970000
  Q      7.890000   18.230000   13.540000
  Q      8.140000   18.220000   14.360000
  Q      6.510000    4.020000   11.990000
  Q      6.660000    5.660000   12.020000
  Q      6.380000    4.860000   12.230000
  Q      2.350000    5.490000   12.840000
  Q      1.870000    4.440000   13.950000
  Q      1.840000    5.160000   13.490000
  Q     21.050000   11.040000    6.860000
  Q     19.470000   11.200000    6.800000
  Q     20.300000   11.170000    6.500000
  Q      6.710000    5.660000   20.150000
  Q      6.140000    4.530000   19.440000
  Q      6.370000    4.930000   20.130000
  Q      8.170000   10.900000    2.280000
  Q      6.590000   11.170000    2.570000
  Q      7.400000   10.850000    2.700000
  Q     19.810000    8.310000    8.960000
  Q     21.100000    9.070000    9.290000
  Q     20.610000    8.380000    9.240000
  Q     18.290000   18.530000    9.080000
  Q     19.200000   19.620000    9.530000
  Q     18.500000   19.160000    9.560000
  Q      4.600000   13.270000   15.780000
  Q      4.350000   13.120000   14.240000
  Q      4.610000   13.520000   14.930000
  Q      4.910000    1.070000   14.960000
  Q      4.710000    1.700000   16.380000
  Q      4.950000    1.670000   15.560000
  Q     13.090000   17.310000   16.400000
  Q     13.600000   18.080000   17.580000
  Q     13.670000   17.730000   16.820000
  Q      3.410000   10.270000    4.480000
  Q      4.980000   10.310000    4.720000
  Q      4.230000   10.340000    4.270000
  Q      5.910000   18.230000    4.410000
  Q      4.770000   17.520000    3.480000
  Q      5.390000   18.050000    3.730000
  Q      5.010000   15.300000    7.890000
  Q      5.240000   14.480000    6.500000
  Q      5.340000   14.730000    7.350000
  Q     15.900000    3.640000    8.830000
  Q     15.700000    2.900000    7.590000
  Q     16.120000    3.400000    8.080000
  Q     15.810000   13.060000    2.450000
  Q     15.980000   11.650000    3.010000
  Q     15.560000   12.300000    2.740000
  Q     18.230000   17.750000    5.010000
  Q     18.780000   17.680000    6.400000
  Q     18.380000   18.040000    5.790000
  Q     10.770000    0.480000    7.040000
  Q     10.430000    1.760000    6.460000
  Q     10.440000    0.960000    6.470000
  Q     13.070000    6.650000    5.380000
  Q     14.370000    6.490000    6.130000
  Q     13.900000    6.600000    5.460000
  Q      4.020000   14.410000   17.710000
  Q      5.460000   14.040000   17.640000
  Q      4.630000   13.890000   17.550000
  Q      4.780000   18.100000   10.180000
  Q      3.870000   19.050000   10.790000
  Q      4.610000   18.820000   10.560000
  Q      9.750000    4.060000   10.950000
  Q      9.010000    2.800000   11.430000
  Q      9.280000    3.590000   11.500000
  Q      8.190000    2.310000   19.640000
  Q      7.670000    3.450000   20.510000
  Q      8.050000    2.690000   20.380000
  Q      9.910000   11.560000   17.320000
  Q     10.950000   10.310000   17.310000
  Q     10.540000   11.030000   17.020000
  Q     16.370000    4.090000   11.030000
  Q     16.320000    5.610000   10.910000
  Q     16.560000    4.840000   10.700000
  Q     10.810000    6.440000    1.610000
  Q     10.870000    5.660000    0.230000
  Q     10.930000    6.320000    0.750000
  Q     14.880000    8.370000   19.070000
  Q     14.070000    7.220000   19.480000
  Q     14.220000    7.890000   19.030000
  Q     14.000000   19.660000    5.930000
  Q     12.960000   20.680000    5.380000
  Q     13.280000   20.110000    5.920000
  Q     18.860000   16.190000   11.270000
  Q     17.520000   15.410000   11.390000
  Q     18.150000   15.790000   10.990000
  Q      2.070000   13.770000    6.370000
  Q      2.040000   13.770000    7.960000
  Q      1.750000   13.920000    7.160000
  Q      9.750000   15.510000   17.930000
  Q      9.580000   16.510000   16.930000
  Q      9.960000   16.200000   17.580000
  Q      3.410000   16.310000    9.570000
  Q      4.700000   15.900000   10.230000
  Q      4.250000   16.300000    9.670000
  Q      7.220000    3.650000    7.480000
  Q      6.300000    3.050000    8.550000
  Q      6.990000    3.450000    8.280000
  Q     17.480000    9.520000   15.970000
  Q     18.910000    9.090000   16.090000
  Q     18.160000    9.330000   16.380000
  Q     13.210000    3.270000    6.800000
  Q     14.180000    3.100000    5.670000
  Q     13.900000    2.960000    6.430000
  Q     20.510000    4.500000    9.980000
  Q     19.120000    4.920000   10.580000
  Q     19.970000    4.770000   10.590000
  Q     12.050000   12.400000   20.380000
  Q     12.620000   11.750000   21.630000
  Q     12.120000   12.280000   21.200000
  Q      2.570000    9.360000   11.220000
  Q      1.210000    9.920000   11.290000
  Q      2.010000    9.950000   11.350000
  Q     17.270000    8.840000   19.450000
  Q     17.470000    8.770000   17.950000
  Q     17.050000    8.640000   18.670000
  Q      6.290000   14.660000   11.980000
  Q      5.470000   15.930000   12.470000
  Q      5.950000   15.440000   11.970000
  Q     16.630000    5.420000    7.290000
  Q     16.550000    6.930000    7.660000
  Q     16.270000    6.180000    7.410000
  Q     12.630000   18.980000   14.670000
  Q     12.120000   17.600000   14.570000
  Q     12.180000   18.390000   14.330000
  Q      1.790000    9.170000    8.210000
  Q      1.570000    7.590000    7.900000
  Q      1.940000    8.380000    7.890000
  Q     14.640000   10.840000    0.110000
  Q     14.190000   11.350000    1.440000
  Q     14.100000   10.900000    0.740000
  Q     18.660000    8.050000    7.190000
  Q     17.730000    9.160000    7.730000
  Q     18.150000    8.420000    7.740000
  Q     17.650000   11.720000    8.330000
  Q     17.240000   12.010000    6.920000
  Q     17.560000   11.510000    7.550000
  Q     10.050000    5.510000   18.100000
  Q      8.770000    6.370000   18.520000
  Q      9.620000    6.140000   18.480000
  Q     11.720000    4.130000   16.860000
  Q     10.500000    3.220000   17.070000
  Q     11.200000    3.630000   17.330000
  Q      3.270000    4.080000   11.210000
  Q      4.530000    4.920000   11.560000
  Q      3.680000    4.780000   11.310000
  Q      7.650000   20.860000   12.580000
  Q      8.590000   22.040000   12.640000
  Q      7.900000   21.630000   12.810000
  Q      3.700000    2.910000    8.690000
  Q      4.700000    2.430000    9.820000
  Q      4.340000    2.460000    9.020000
  Q      6.750000   20.760000   10.020000
  Q      7.420000   20.450000    8.770000
  Q      7.030000   20.960000    9.300000
  Q     19.440000    5.500000   14.630000
  Q     18.320000    6.460000   14.520000
  Q     19.040000    6.190000   14.810000
  Q     -0.330000   13.620000   12.830000
  Q      1.060000   13.390000   12.150000
  Q      0.330000   13.140000   12.540000
  Q     17.400000   14.990000   14.590000
  Q     17.420000   15.800000   15.770000
  Q     17.770000   15.200000   15.300000
  Q     13.120000   21.360000   12.080000
  Q     12.520000   20.310000   12.850000
  Q     13.130000   20.810000   12.670000
  Q      3.550000    6.870000   11.560000
  Q      4.590000    8.030000   11.510000
  Q      3.820000    7.700000   11.640000
  Q      6.590000   10.220000   15.660000
  Q      6.980000   10.360000   17.200000
  Q      6.620000   10.570000   16.450000
  Q      8.160000    2.240000   17.150000
  Q      6.670000    2.270000   17.530000
  Q      7.490000    2.050000   17.640000
  Q     16.160000    5.700000   15.100000
  Q     15.630000    7.140000   14.880000
  Q     16.060000    6.430000   14.700000
  Q     17.350000   16.470000    9.410000
  Q     16.410000   17.580000    8.980000
  Q     16.960000   16.990000    8.870000
  Q     11.800000    1.900000   10.740000
  Q     10.510000    2.260000   10.170000
  Q     11.300000    2.360000   10.260000
  Q     11.690000    1.260000   15.340000
  Q     12.230000    2.270000   14.070000
  Q     11.670000    1.770000   14.570000
  Q     15.810000   18.620000   14.110000
  Q     14.750000   18.010000   13.220000
  Q     15.470000   18.010000   13.660000
  Q     17.680000   17.920000   12.850000
  Q     18.090000   18.210000   11.450000
  Q     18.200000   18.220000   12.260000
  Q      2.730000    8.300000   14.840000
  Q      3.320000    8.500000   13.460000
  Q      3.210000    8.660000   14.270000
  Q      3.050000   14.740000   12.540000
  Q      3.170000   14.030000   11.130000
  Q      2.800000   14.530000   11.770000
  Q      7.280000    0.290000    7.510000
  Q      8.390000    0.440000    6.300000
  Q      7.620000    0.340000    6.690000
  Q     15.710000   11.350000   17.020000
  Q     16.530000   11.720000   15.730000
  Q     15.980000   11.290000   16.230000
  Q      7.750000   15.690000    3.110000
  Q      8.620000   16.330000    4.140000
  Q      8.330000   16.220000    3.370000
  Q      5.940000    3.150000   15.010000
  Q      6.770000    4.190000   14.220000
  Q      6.500000    3.780000   14.900000
  Q      5.290000   10.920000    7.720000
  Q      5.810000   12.310000    7.470000
  Q      5.510000   11.680000    7.960000
  Q      7.910000   18.420000    4.960000
  Q      7.520000   18.320000    6.380000
  Q      7.460000   18.100000    5.600000
  Q     18.190000    3.100000   15.350000
  Q     16.770000    2.590000   15.440000
  Q     17.390000    3.070000   15.630000
  Q      8.480000   12.070000   22.210000
  Q      6.960000   12.100000   21.900000
  Q      7.760000   12.260000   21.790000
  Q     15.370000    7.900000   11.870000
  Q     16.040000    6.890000   12.760000
  Q     15.990000    7.360000   12.040000
  Q     19.710000   10.800000   18.600000
  Q     18.820000   10.960000   17.260000
  Q     19.450000   11.180000   17.880000
  Q     10.400000   -0.510000   11.850000
  Q     10.890000    0.700000   12.620000
  Q     10.440000    0.320000   11.990000
  Q      9.650000   18.990000    3.460000
  Q      8.530000   18.200000    2.920000
  Q      8.860000   18.910000    3.190000
  Q     15.130000   20.580000   13.430000
  Q     16.410000   20.540000   12.560000
  Q     15.980000   20.600000   13.290000
  Q     12.790000   15.250000   15.240000
  Q     11.550000   15.920000   16.020000
  Q     12.210000   15.850000   15.460000
  Q      4.080000   13.500000    4.310000
  Q      5.130000   12.560000    4.640000
  Q      4.840000   13.300000    4.520000
  Q     15.110000   19.450000    8.610000
  Q     15.220000   19.720000   10.070000
  Q     14.960000   19.280000    9.420000
  Q      5.160000    6.990000    5.630000
  Q      5.950000    6.790000    4.200000
  Q      5.840000    6.920000    5.050000
  Q     14.010000   15.930000    9.860000
  Q     12.870000   16.040000   10.880000
  Q     13.610000   15.790000   10.600000
  Q     10.010000    7.640000   21.880000
  Q      9.020000    8.000000   20.780000
  Q      9.360000    8.100000   21.550000
  Q     12.030000   14.110000   21.660000
  Q     12.120000   15.430000   21.000000
  Q     11.940000   14.930000   21.620000
  Q     15.630000   19.270000    3.700000
  Q     16.060000   18.610000    2.360000
  Q     15.590000   18.730000    3.050000
  Q     18.850000    2.730000   12.390000
  Q     17.590000    2.600000   13.210000
  Q     18.020000    2.750000   12.520000
  Q     14.690000    3.080000   20.110000
  Q     14.360000    2.180000   18.950000
  Q     14.840000    2.470000   19.560000
  Q     14.710000   12.790000   15.820000
  Q     13.730000   13.120000   16.970000
  Q     14.060000   13.190000   16.180000
  Q     11.860000   16.070000    4.430000
  Q     12.090000   17.160000    5.510000
  Q     11.850000   16.850000    4.780000
  Q     14.260000    8.800000    2.740000
  Q     14.410000    8.060000    4.190000
  Q     14.560000    8.660000    3.530000
  Q     10.000000   21.680000   16.420000
  Q     11.530000   21.340000   16.500000
  Q     10.830000   21.830000   16.580000
  Q     13.510000    0.440000    9.740000
  Q     14.550000    1.060000   10.650000
  Q     13.790000    0.840000   10.430000
  Q      6.550000    7.320000   17.540000
  Q      6.980000    8.160000   18.780000
  Q      6.960000    7.450000   18.270000
  Q      4.870000    6.690000    7.480000
  Q      3.560000    7.420000    7.120000
  Q      4.180000    6.880000    7.010000
  Q     17.030000    2.030000    9.460000
  Q     17.000000    2.020000   11.050000
  Q     16.710000    1.880000   10.240000
  Q     10.330000   19.100000   13.020000
  Q     11.220000   19.220000   11.740000
  Q     10.630000   19.440000   12.290000
  Q     10.720000   11.450000    0.280000
  Q      9.810000   10.220000    0.310000
  Q     10.130000   10.920000    0.590000
  Q      4.460000    7.720000   15.890000
  Q      4.350000    7.660000   17.270000
  Q      4.800000    7.640000   16.590000
  Q      0.200000    8.840000   13.050000
  Q      1.340000    9.650000   13.700000
  Q      0.560000    9.330000   13.630000
  Q      6.780000    1.840000   10.880000
  Q      5.540000    1.830000   11.850000
  Q      6.070000    2.150000   11.270000
  Q     19.530000    8.550000   12.150000
  Q     17.980000    8.810000   12.020000
  Q     18.800000    9.010000   12.120000
  Q     13.700000   13.330000    4.070000
  Q     12.430000   13.940000    3.650000
  Q     13.040000   13.830000    4.150000
  Q     11.860000   12.500000   17.830000
  Q     13.170000   12.290000   18.730000
  Q     12.510000   12.710000   18.380000
  Q     15.560000    4.680000   17.510000
  Q     15.010000    5.990000   17.880000
  Q     15.170000    5.400000   17.340000
  Q      4.170000   10.850000   13.950000
  Q      3.290000   11.320000   12.740000
  Q      3.730000   11.410000   13.490000
  Q     10.870000    4.290000    7.040000
  Q     11.360000    3.100000    7.890000
  Q     11.200000    3.500000    7.180000
  Q     13.510000   -0.430000    7.120000
  Q     13.780000    1.170000    7.220000
  Q     13.780000    0.350000    7.470000
  Q     15.670000   17.110000   16.740000
  Q     17.220000   17.590000   16.840000
  Q     16.530000   17.110000   16.600000
  Q     17.110000   20.440000   10.200000
  Q     16.630000   21.870000   10.320000
  Q     16.540000   21.020000   10.310000
  Q     21.540000   11.600000   11.770000
  Q     20.270000   10.800000   11.350000
  Q     21.100000   11.030000   11.300000
  Q      7.120000    6.670000   10.260000
  Q      7.480000    7.840000   11.250000
  Q      7.610000    7.140000   10.770000
  Q     13.570000    3.700000    3.470000
  Q     14.150000    5.020000    4.250000
  Q     14.100000    4.190000    3.940000
  Q      6.470000   16.080000    1.470000
  Q      5.590000   15.540000    2.700000
  Q      6.130000   15.500000    2.010000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.314556   23.999522   18.859467
   1 H     1.0000    0     1.008   20.560220   25.341227   20.314556
   2 H     1.0000    0     1.008   18.292549   23.772755   18.538213
   3 C     6.0000    0    12.011   21.523981   21.410597   19.464179
   4 H     1.0000    0     1.008   22.034207   20.238967   17.725631
   5 H     1.0000    0     1.008   23.375912   21.996412   20.295659
   6 C     6.0000    0    12.011   20.106686   19.898816   21.712953
   7 H     1.0000    0     1.008   18.141371   19.558665   21.089344
   8 H     1.0000    0     1.008   19.993302   21.070446   23.375912
   9 C     6.0000    0    12.011   21.316111   17.309891   22.506638
  10 H     1.0000    0     1.008   23.375912   17.234302   22.336563
  11 H     1.0000    0     1.008   20.768090   15.703624   21.202727
  12 O     8.0000    0    15.999   20.805885   16.591795   25.076666
  13 H     1.0000    0     1.008   21.013755   14.815453   25.379022
  14 O     8.0000    0    15.999   21.372803   25.227844   16.610693
  15 H     1.0000    0     1.008   20.446837   26.682933   16.138261
  16 O     8.0000    0    15.999   19.086234   30.405693   15.514652
  17 H     1.0000    0     1.008   17.574453   30.349002   16.686282
  18 H     1.0000    0     1.008   18.387035   29.857673   13.927282
  19 O     8.0000    0    15.999   22.015309   11.168281   25.473508
  20 H     1.0000    0     1.008   20.465734   10.374596   26.286091
  21 H     1.0000    0     1.008   22.128693   10.204521   23.999522
  22 O     8.0000    0    15.999   18.443727   26.550652   24.698721
  23 H     1.0000    0     1.008   17.102022   25.435714   23.999522
  24 H     1.0000    0     1.008   20.201172   25.813659   24.755412
  25 O     8.0000    0    15.999   26.040426   25.454611   14.683172
  26 H     1.0000    0     1.008   24.301878   25.303433   15.287884
  27 H     1.0000    0     1.008   25.756967   25.001077   12.869035
  28 O     8.0000    0    15.999   20.560220   22.355460   10.658055
  29 H     1.0000    0     1.008   21.240522   22.317666    8.976199
  30 H     1.0000    0     1.008   21.164933   23.999522   11.111590
  31 O     8.0000    0    15.999   22.468844   18.122474   12.755651
  32 H     1.0000    0     1.008   21.542878   19.501974   12.094247
  33 H     1.0000    0     1.008   21.920823   16.818563   11.602918
  34 O     8.0000    0    15.999   27.514413   18.481522   22.317666
  35 H     1.0000    0     1.008   27.627796   19.048439   23.999522
  36 H     1.0000    0     1.008   28.005741   19.879919   21.089344
  37 O     8.0000    0    15.999   22.468844   19.936611    5.725870
  38 H     1.0000    0     1.008   21.372803   19.804330    4.251884
  39 H     1.0000    0     1.008   22.808994   18.292549    6.462863
  40 O     8.0000    0    15.999   27.136467   25.549097   23.035762
  41 H     1.0000    0     1.008   26.361680   26.966392   22.128693
  42 H     1.0000    0     1.008   27.023084   24.453056   21.599570
  43 O     8.0000    0    15.999   24.660926    8.711637   21.013755
  44 H     1.0000    0     1.008   25.700275    9.788781   19.917713
  45 H     1.0000    0     1.008   23.829447    7.521110   19.842124
  46 O     8.0000    0    15.999   30.953714   24.906590   10.903720
  47 H     1.0000    0     1.008   29.555317   23.942830   10.261213
  48 H     1.0000    0     1.008   30.216721   26.418371   11.716302
  49 O     8.0000    0    15.999   17.461069   18.878364   27.873460
  50 H     1.0000    0     1.008   18.462624   19.879919   29.026193
  51 H     1.0000    0     1.008   18.840570   17.990193   26.909700
  52 O     8.0000    0    15.999   19.672049   10.506877   19.010645
  53 H     1.0000    0     1.008   18.141371   11.376151   19.445282
  54 H     1.0000    0     1.008   21.051549   11.224973   20.068892
  55 O     8.0000    0    15.999   15.646932   29.215166   11.432843
  56 H     1.0000    0     1.008   14.399713   30.575769   11.243870
  57 H     1.0000    0     1.008   14.947734   27.571104   10.960412
  58 O     8.0000    0    15.999   11.905275   17.366583   22.147590
  59 H     1.0000    0     1.008   12.018658   18.387035   23.583782
  60 H     1.0000    0     1.008   12.717857   18.349241   20.786987
  61 O     8.0000    0    15.999   15.646932   35.678029   15.174501
  62 H     1.0000    0     1.008   17.385480   35.848105   14.664275
  63 H     1.0000    0     1.008   15.779213   34.185146   16.308337
  64 O     8.0000    0    15.999   16.931946   29.328550   29.007296
  65 H     1.0000    0     1.008   17.479967   28.440378   27.438823
  66 H     1.0000    0     1.008   16.119364   30.802536   28.364789
  67 O     8.0000    0    15.999   13.549336   21.429494   26.134912
  68 H     1.0000    0     1.008   15.306782   20.749193   26.134912
  69 H     1.0000    0     1.008   13.152494   22.582227   27.419926
  70 O     8.0000    0    15.999   27.287645   17.461069   15.835905
  71 H     1.0000    0     1.008   25.927043   17.876809   14.739864
  72 H     1.0000    0     1.008   28.194714   18.972850   16.062672
  73 O     8.0000    0    15.999   20.352350   30.783639   21.410597
  74 H     1.0000    0     1.008   20.012200   29.139577   22.147590
  75 H     1.0000    0     1.008   20.465734   30.500180   19.615357
  76 O     8.0000    0    15.999   21.051549   35.432365   14.909939
  77 H     1.0000    0     1.008   21.467289   33.618228   14.985528
  78 H     1.0000    0     1.008   22.563330   36.169358   14.078460
  79 O     8.0000    0    15.999   24.453056    9.184069   29.800981
  80 H     1.0000    0     1.008   24.037316   10.223418   28.421481
  81 H     1.0000    0     1.008   25.700275    9.921062   30.840331
  82 O     8.0000    0    15.999   24.698721   31.634015   14.909939
  83 H     1.0000    0     1.008   26.342782   31.766296   14.135151
  84 H     1.0000    0     1.008   24.245186   29.933262   14.569788
  85 O     8.0000    0    15.999   26.890803   21.958618    9.902165
  86 H     1.0000    0     1.008   26.153810   20.938166   11.187179
  87 H     1.0000    0     1.008   27.023084   20.900371    8.371487
  88 O     8.0000    0    15.999   15.344576   23.338118   10.166727
  89 H     1.0000    0     1.008   14.947734   22.733405    8.541562
  90 H     1.0000    0     1.008   17.064227   22.960173   10.601364
  91 O     8.0000    0    15.999   14.361919   20.427940   18.462624
  92 H     1.0000    0     1.008   12.869035   21.089344   17.612248
  93 H     1.0000    0     1.008   15.212295   19.199618   17.385480
  94 O     8.0000    0    15.999   27.136467   17.612248   27.457721
  95 H     1.0000    0     1.008   25.416817   17.763426   26.796317
  96 H     1.0000    0     1.008   27.514413   18.953953   28.553762
  97 O     8.0000    0    15.999   14.720967   27.023084   17.215405
  98 H     1.0000    0     1.008   14.002871   26.475063   18.746083
  99 H     1.0000    0     1.008   13.417056   27.646693   16.194953
 100 O     8.0000    0    15.999   23.130248   24.075111   25.794762
 101 H     1.0000    0     1.008   23.659371   24.056214   27.571104
 102 H     1.0000    0     1.008   24.490851   24.831001   24.736515
 103 O     8.0000    0    15.999   16.667385   10.525775   26.399474
 104 H     1.0000    0     1.008   16.648487    9.732090   24.812104
 105 H     1.0000    0     1.008   15.325679   11.716302   26.645138
 106 O     8.0000    0    15.999   13.946179   24.585337   22.260974
 107 H     1.0000    0     1.008   13.587131   23.527090   23.659371
 108 H     1.0000    0     1.008   14.569788   23.281426   21.221624
 109 O     8.0000    0    15.999   15.420165   32.541084   19.747638
 110 H     1.0000    0     1.008   16.875254   31.898577   20.541323
 111 H     1.0000    0     1.008   14.248535   31.237173   20.031097
 112 O     8.0000    0    15.999   17.498864   16.742974   15.098912
 113 H     1.0000    0     1.008   17.102022   14.985528   14.985528
 114 H     1.0000    0     1.008   19.331898   16.818563   14.853247
 115 O     8.0000    0    15.999   28.591556   22.638919   18.764981
 116 H     1.0000    0     1.008   28.194714   23.224734   17.083124
 117 H     1.0000    0     1.008   30.349002   22.808994   19.048439
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 121 Q     0.6645    0     0.000   20.446837   13.624925    8.617151
 122 Q     0.6645    0     0.000   20.371248   13.473747   11.357254
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 125 Q     0.6645    0     0.000    7.067576   23.716063   16.950843
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 128 Q     0.6645    0     0.000   37.813420   27.325440   15.968186
 129 Q    -1.3290    0     0.000   37.756728   26.739625   17.461069
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 131 Q     0.6645    0     0.000   25.019974   34.317427    0.604712
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 133 Q     0.6645    0     0.000    2.116493   24.925488   26.777419
 134 Q     0.6645    0     0.000    4.346370   24.963282   28.686043
 135 Q    -1.3290    0     0.000    2.834589   25.265638   28.175817
 136 Q     0.6645    0     0.000   26.361680   13.303672   17.272097
 137 Q     0.6645    0     0.000   27.117570   10.847028   16.232747
 138 Q    -1.3290    0     0.000   26.172707   11.754097   17.064227
 139 Q     0.6645    0     0.000   24.207392    4.232987   32.919029
 140 Q     0.6645    0     0.000   25.511303    1.795240   31.785194
 141 Q    -1.3290    0     0.000   25.171152    2.929076   32.881235
 142 Q     0.6645    0     0.000   29.800981   29.706495   24.963282
 143 Q     0.6645    0     0.000   29.800981   27.117570   23.829447
 144 Q    -1.3290    0     0.000   30.500180   28.440378   24.434159
 145 Q     0.6645    0     0.000   10.695850    7.842363   31.501735
 146 Q     0.6645    0     0.000    8.484870    8.314795   33.183591
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 149 Q     0.6645    0     0.000   12.585576   14.702069   29.460830
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 151 Q     0.6645    0     0.000    8.277000   29.366344   27.212056
 152 Q     0.6645    0     0.000    6.481761   31.369454   25.983734
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 154 Q     0.6645    0     0.000   17.612248    9.807679    6.160507
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 157 Q     0.6645    0     0.000   39.230715   19.558665   26.550652
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 160 Q     0.6645    0     0.000   29.309652    3.288123   26.380577
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 167 Q     0.6645    0     0.000   31.010406   17.555556    6.028226
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 170 Q     0.6645    0     0.000   10.393494   25.114460    3.741658
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 173 Q     0.6645    0     0.000   25.038871   17.007535    1.587370
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 182 Q     0.6645    0     0.000   25.549097    6.670733   24.018419
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 215 Q     0.6645    0     0.000   33.523742    9.902165   37.605550
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 221 Q     0.6645    0     0.000   14.456405   26.267193   30.651358
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 224 Q     0.6645    0     0.000   15.873700    1.322808   17.290994
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 227 Q     0.6645    0     0.000   14.513097   35.489057   21.391700
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 229 Q     0.6645    0     0.000   20.598015   38.493721   17.045330
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 232 Q     0.6645    0     0.000   11.905275   34.336324   28.875015
 233 Q     0.6645    0     0.000   11.716302   36.244947   31.010406
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 235 Q     0.6645    0     0.000   39.986605   16.629590   29.309652
 236 Q     0.6645    0     0.000   38.153571   14.418610   29.517522
 237 Q    -1.3290    0     0.000   39.362995   15.344576   30.008851
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 239 Q     0.6645    0     0.000   25.114460   35.262290   19.690946
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 241 Q     0.6645    0     0.000   29.725392   30.046646   11.168281
 242 Q     0.6645    0     0.000   30.613563   30.103337   14.172946
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 244 Q     0.6645    0     0.000   22.279871   35.016625    6.557350
 245 Q     0.6645    0     0.000   22.298768   38.040187    6.746322
 246 Q    -1.3290    0     0.000   21.939720   36.585098    6.122713
 247 Q     0.6645    0     0.000   35.753618   27.835666    8.258103
 248 Q     0.6645    0     0.000   34.090659   25.870351    9.486425
 249 Q    -1.3290    0     0.000   35.394570   26.456166    8.806124
 250 Q     0.6645    0     0.000   35.810310   22.771200   29.196269
 251 Q     0.6645    0     0.000   34.563091   25.190049   29.385241
 252 Q    -1.3290    0     0.000   34.600886   23.697166   29.045091
 253 Q     0.6645    0     0.000   34.619783   29.120680   13.114699
 254 Q     0.6645    0     0.000   37.057529   28.270303   11.659610
 255 Q    -1.3290    0     0.000   36.226050   28.931707   12.831240
 256 Q     0.6645    0     0.000   24.660926   40.326756   27.249851
 257 Q     0.6645    0     0.000   26.248296   38.985050   29.460830
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 259 Q     0.6645    0     0.000   13.284775   20.465734   11.054898
 260 Q     0.6645    0     0.000   12.680062   17.536659   10.884823
 261 Q    -1.3290    0     0.000   12.396603   19.105131   10.979309
 262 Q     0.6645    0     0.000   15.779213   15.325679    2.324363
 263 Q     0.6645    0     0.000   14.116254   16.327234    4.781007
 264 Q    -1.3290    0     0.000   15.080015   15.363473    3.836144
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 506 Q     0.6645    0     0.000   16.119364   34.393016    5.518000
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 508 Q     0.6645    0     0.000   28.591556   38.890564   25.379022
 509 Q     0.6645    0     0.000   31.010406   38.814975   23.734960
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 512 Q     0.6645    0     0.000   21.826337   30.084440   30.273413
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 515 Q     0.6645    0     0.000    9.694295   23.734960    8.768329
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 517 Q     0.6645    0     0.000   28.553762   36.755173   16.270542
 518 Q     0.6645    0     0.000   28.761632   37.265399   19.029542
 519 Q    -1.3290    0     0.000   28.270303   36.433920   17.801220
 520 Q     0.6645    0     0.000    9.750987   13.209186   10.639158
 521 Q     0.6645    0     0.000   11.243870   12.831240    7.936850
 522 Q    -1.3290    0     0.000   11.036001   13.076905    9.543117
 523 Q     0.6645    0     0.000   26.475063   30.103337   18.632700
 524 Q     0.6645    0     0.000   24.320775   30.311207   20.560220
 525 Q    -1.3290    0     0.000   25.719173   29.838776   20.031097
 526 Q     0.6645    0     0.000   18.916159   14.437508   41.347208
 527 Q     0.6645    0     0.000   17.045330   15.117809   39.268509
 528 Q    -1.3290    0     0.000   17.687837   15.306782   40.723598
 529 Q     0.6645    0     0.000   22.733405   26.664036   40.931468
 530 Q     0.6645    0     0.000   22.903481   29.158474   39.684249
 531 Q    -1.3290    0     0.000   22.563330   28.213611   40.855879
 532 Q     0.6645    0     0.000   29.536419   36.415023    6.991987
 533 Q     0.6645    0     0.000   30.349002   35.167803    4.459754
 534 Q    -1.3290    0     0.000   29.460830   35.394570    5.763665
 535 Q     0.6645    0     0.000   35.621338    5.158952   23.413707
 536 Q     0.6645    0     0.000   33.240283    4.913288   24.963282
 537 Q    -1.3290    0     0.000   34.052865    5.196747   23.659371
 538 Q     0.6645    0     0.000   27.760077    5.820356   38.002393
 539 Q     0.6645    0     0.000   27.136467    4.119603   35.810310
 540 Q    -1.3290    0     0.000   28.043536    4.667624   36.963043
 541 Q     0.6645    0     0.000   27.797871   24.169597   29.895467
 542 Q     0.6645    0     0.000   25.945940   24.793207   32.068652
 543 Q    -1.3290    0     0.000   26.569549   24.925488   30.575769
 544 Q     0.6645    0     0.000   22.412152   30.367899    8.371487
 545 Q     0.6645    0     0.000   22.846789   32.427700   10.412391
 546 Q    -1.3290    0     0.000   22.393255   31.841885    9.032891
 547 Q     0.6645    0     0.000   26.947495   16.629590    5.177850
 548 Q     0.6645    0     0.000   27.230954   15.231193    7.917953
 549 Q    -1.3290    0     0.000   27.514413   16.365028    6.670733
 550 Q     0.6645    0     0.000   18.897261   40.969263   31.029303
 551 Q     0.6645    0     0.000   21.788542   40.326756   31.180481
 552 Q    -1.3290    0     0.000   20.465734   41.252722   31.331659
 553 Q     0.6645    0     0.000   25.530200    0.831479   18.405933
 554 Q     0.6645    0     0.000   27.495515    2.003110   20.125583
 555 Q    -1.3290    0     0.000   26.059323    1.587370   19.709844
 556 Q     0.6645    0     0.000   12.377706   13.832795   33.145796
 557 Q     0.6645    0     0.000   13.190288   15.420165   35.489057
 558 Q    -1.3290    0     0.000   13.152494   14.078460   34.525296
 559 Q     0.6645    0     0.000    9.202966   12.642268   14.135151
 560 Q     0.6645    0     0.000    6.727425   14.021768   13.454850
 561 Q    -1.3290    0     0.000    7.899055   13.001316   13.246980
 562 Q     0.6645    0     0.000   32.182036    3.836144   17.876809
 563 Q     0.6645    0     0.000   32.125344    3.817247   20.881474
 564 Q    -1.3290    0     0.000   31.577324    3.552685   19.350796
 565 Q     0.6645    0     0.000   19.520871   36.093769   24.604234
 566 Q     0.6645    0     0.000   21.202727   36.320536   22.185385
 567 Q    -1.3290    0     0.000   20.087789   36.736276   23.224734
 568 Q     0.6645    0     0.000   20.257864   21.637364    0.529123
 569 Q     0.6645    0     0.000   18.538213   19.313001    0.585815
 570 Q    -1.3290    0     0.000   19.142926   20.635809    1.114938
 571 Q     0.6645    0     0.000    8.428179   14.588686   30.027748
 572 Q     0.6645    0     0.000    8.220309   14.475302   32.635570
 573 Q    -1.3290    0     0.000    9.070685   14.437508   31.350557
 574 Q     0.6645    0     0.000    0.377945   16.705179   24.660926
 575 Q     0.6645    0     0.000    2.532233   18.235857   25.889248
 576 Q    -1.3290    0     0.000    1.058247   17.631145   25.756967
 577 Q     0.6645    0     0.000   12.812343    3.477096   20.560220
 578 Q     0.6645    0     0.000   10.469083    3.458199   22.393255
 579 Q    -1.3290    0     0.000   11.470638    4.062911   21.297214
 580 Q     0.6645    0     0.000   36.906351   16.157158   22.960173
 581 Q     0.6645    0     0.000   33.977276   16.648487   22.714508
 582 Q    -1.3290    0     0.000   35.526851   17.026432   22.903481
 583 Q     0.6645    0     0.000   25.889248   25.190049    7.691185
 584 Q     0.6645    0     0.000   23.489296   26.342782    6.897500
 585 Q    -1.3290    0     0.000   24.642029   26.134912    7.842363
 586 Q     0.6645    0     0.000   22.412152   23.621577   33.693817
 587 Q     0.6645    0     0.000   24.887693   23.224734   35.394570
 588 Q    -1.3290    0     0.000   23.640474   24.018419   34.733166
 589 Q     0.6645    0     0.000   29.404139    8.843918   33.089105
 590 Q     0.6645    0     0.000   28.364789   11.319460   33.788303
 591 Q    -1.3290    0     0.000   28.667145   10.204521   32.767851
 592 Q     0.6645    0     0.000    7.880158   20.503529   26.361680
 593 Q     0.6645    0     0.000    6.217199   21.391700   24.075111
 594 Q    -1.3290    0     0.000    7.048678   21.561775   25.492406
 595 Q     0.6645    0     0.000   20.541323    8.106925   13.303672
 596 Q     0.6645    0     0.000   21.467289    5.858151   14.909939
 597 Q    -1.3290    0     0.000   21.164933    6.614041   13.568234
 598 Q     0.6645    0     0.000   25.530200   -0.812582   13.454850
 599 Q     0.6645    0     0.000   26.040426    2.210980   13.643823
 600 Q    -1.3290    0     0.000   26.040426    0.661404   14.116254
 601 Q     0.6645    0     0.000   29.612009   32.333214   31.634015
 602 Q     0.6645    0     0.000   32.541084   33.240283   31.822988
 603 Q    -1.3290    0     0.000   31.237173   32.333214   31.369454
 604 Q     0.6645    0     0.000   32.333214   38.626002   19.275207
 605 Q     0.6645    0     0.000   31.426146   41.328311   19.501974
 606 Q    -1.3290    0     0.000   31.256070   39.722043   19.483076
 607 Q     0.6645    0     0.000   40.704701   21.920823   22.242077
 608 Q     0.6645    0     0.000   38.304749   20.409042   21.448392
 609 Q    -1.3290    0     0.000   39.873221   20.843679   21.353905
 610 Q     0.6645    0     0.000   13.454850   12.604473   19.388590
 611 Q     0.6645    0     0.000   14.135151   14.815453   21.259419
 612 Q    -1.3290    0     0.000   14.380816   13.492645   20.352350
 613 Q     0.6645    0     0.000   25.643584    6.991987    6.557350
 614 Q     0.6645    0     0.000   26.739625    9.486425    8.031336
 615 Q    -1.3290    0     0.000   26.645138    7.917953    7.445521
 616 Q     0.6645    0     0.000   12.226528   30.386796    2.777897
 617 Q     0.6645    0     0.000   10.563569   29.366344    5.102261
 618 Q    -1.3290    0     0.000   11.584021   29.290755    3.798350

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.055414610473     0.00000000     0.00000000
 H      1   2   0     1.090045870594   107.98383510     0.00000000
 C      1   2   3     1.545606677004   113.21834193   238.02442283
 H      4   1   2     1.141796829563   114.35602153   204.56714723
 H      4   1   2     1.118078709215   101.45839673   317.11062316
 C      4   1   2     1.618208886393   113.48708446    68.86078219
 H      7   4   1     1.105848090833   107.27148684    60.95064694
 H      7   4   1     1.078146557755   109.98214138   305.45460026
 C      7   4   1     1.569362928070   116.06356160   182.72862801
 H     10   7   4     1.094440496327   114.58557461    32.77825284
 H     10   7   4     1.132563464005   112.81149060   278.93846613
 O     10   7   4     1.437671728873   114.03639535   153.52937423
 H     13  10   7     0.959843737282   113.26704154   159.40041307
 O      1   2   3     1.467037831823   104.28332152   113.88029074
 H     15   1   2     0.946308617735   112.15787183   295.32501637
 O     16  15   1     2.123252222417   166.31362520   100.85504845
 H     17  16  15     1.012570985166    98.35231377   249.47066656
 H     17  16  15     0.962600644089    89.22345261   146.63730483
 O     14  13  10     2.002073924709   168.11746415    33.44230008
 H     20  14  13     1.016710381574   101.26113339   198.47732586
 H     20  14  13     0.933862944976   121.50733045   308.15250507
 O      2   1   3     2.654505603686   138.40510990    40.20864301
 H     23   2   1     0.994535067255    80.38831866   345.45963927
 H     23   2   1     1.008910303248    62.86205310   111.47846515
 O     15   1   2     2.675014018655   132.97209676    87.26011328
 H     26  15   1     0.977343337830     3.88479153   112.40651998
 H     26  15   1     1.000849639057   102.50940563   130.82146793
 O     28  26  15     3.300212114395   124.51791573   344.73387124
 H     29  28  26     0.960260381355    91.43387168   180.69176466
 H     29  28  26     0.957548954362    41.17019132    81.32541569
 O     29  28  26     2.696256664340    83.93471481   283.54726548
 H     32  29  28     0.946308617735     9.20971627   145.42873956
 H     32  29  28     0.965556834164   102.77343920   214.34068848
 O     11  10   7     2.287312833873   160.62789206    32.24865549
 H     35  11  10     0.941116358374    98.56247909    59.51908990
 H     35  11  10     1.018675610781   117.17921680   300.73291007
 O     30  29  28     2.229013234595   146.74928878   117.07005015
 H     38  30  29     0.974525525576   118.99040597   103.85939520
 H     38  30  29     0.970257697728   104.52459750   338.56112885
 O      6   4   1     3.097902516220   156.27616381    25.16501295
 H     41   6   4     0.980306074652    88.07713452   321.90136886
 H     41   6   4     0.957914401186    38.82788456   225.05495957
 O     22  20  14     2.217227999102   145.95576272    96.33078104
 H     44  22  20     0.981733161302   123.55318124   301.76533241
 H     44  22  20     0.987370244640   113.92158401   173.35823364
 O     28  26  15     2.940510159819   101.72177628   183.95017391
 H     47  28  26     0.960885008729    54.12228866   152.10022552
 H     47  28  26     0.988433103452    57.54580068   302.44030667
 O     13  10   7     2.605263902180   122.83502427    11.73730055
 H     50  13  10     0.966385016440   103.92768272   254.44861881
 H     50  13  10     1.006926015157     4.39329355   220.80306663
 O     46  44  22     2.744084546802    95.19655160    47.74491339
 H     53  46  44     0.959479025305   156.12517571   293.85995406
 H     53  46  44     0.995439601382    62.71967405     4.72739164
 O     19  17  16     1.990100499975   155.55144933   119.53193360
 H     56  19  17     0.981835016691   115.59759056    44.33553437
 H     56  19  17     0.977905925946   126.67221315   253.75550287
 O      8   7   4     3.542485003497   151.90968547   184.94434828
 H     59   8   7     0.934237657130    83.07899668    51.50755005
 H     59   8   7     0.986762382745    46.06471131   170.32635520
 O     18  17  16     3.103675240743    94.29570340   184.44721951
 H     62  18  17     0.963016095400    80.97991713   338.68222769
 H     62  18  17     0.994484791236    25.78660215   201.07268762
 O     23   2   1     2.828303378352   161.66002561   202.44159588
 H     65  23   2     0.996945334509     3.18808781    21.41931910
 H     65  23   2     0.953362470417   105.38578308    54.54642948
 O     60  59   8     2.251821484932   157.52855401    16.88231666
 H     68  60  59     0.997246208316    94.43629200   305.30636600
 H     68  60  59     0.937336652436   145.04752694   152.67247634
 O     32  29  28     3.046621079163   128.99340381     2.85913116
 H     71  32  29     0.950368349641     9.17104607   328.98703175
 H     71  32  29     0.940638081304   113.43194834     0.25250922
 O     18  17  16     2.909261074569    97.15862063    75.26733318
 H     74  18  17     0.970257697728   100.41532667   246.01215716
 H     74  18  17     0.963638936532    34.10540601   348.42605765
 O     63  62  18     1.956757522025   156.63779485   320.26651512
 H     77  63  62     0.985697722428   109.47992298    58.50378343
 H     77  63  62     0.992824254337   136.49157584   193.95876951
 O     20  14  13     2.830318003335   119.90019006   110.53340052
 H     80  20  14     0.940106376960    17.82997555   310.04335274
 H     80  20  14     0.943504107039   129.57807076   320.60297637
 O     78  77  63     2.007037617983   134.33652867   172.90594552
 H     83  78  77     0.964313227121   137.66079671   326.81679288
 H     83  78  77     0.948683298051   106.53209448   195.44352351
 O     48  47  28     1.768247720202   165.30426232   309.50126062
 H     86  48  47     0.951892851113   125.93061487   352.71280091
 H     86  48  47     0.987218314255   111.62064026   220.10526073
 O     58  56  19     2.288689581398   151.99752407   324.15076541
 H     89  58  56     0.941328847959   118.67883675   241.47799263
 H     89  58  56     0.959687449121   104.29959033     5.70484826
 O     61  59   8     1.865422204221   174.32289071   305.47535221
 H     92  61  59     0.974217634823    97.94514595   248.79074388
 H     92  61  59     0.974628134213   101.98702338   136.17370155
 O     36  35  11     1.998524455692   137.42773793    58.66081231
 H     95  36  35     0.978263768112    76.24987631   287.40299741
 H     95  36  35     0.938349615016   104.50816445   178.92828266
 O     18  17  16     2.335829617074   127.33412419   318.21710045
 H     98  18  17     0.940531764482   126.63705824   140.70530336
 H     98  18  17     0.936269192060    98.14641556   260.29201569
 O     25  23   2     1.884515852945   162.85328844   210.43798890
 H    101  25  23     0.980866963456   121.29601131   322.85120406
 H    101  25  23     0.995991967839   103.55751207   199.36365497
 O     21  20  14     2.012486024796   143.29411904    38.53621212
 H    104  21  20     0.939201788755    88.06262153    74.67920348
 H    104  21  20     0.958070978581   140.38461745   307.90790058
 O     24  23   2     1.959030372404   156.86175255   262.97413479
 H    107  24  23     0.947259204231    86.55531783   228.76901466
 H    107  24  23     0.942072184071    98.26811584   133.84990282
 O     64  62  18     2.026178669318   151.21408886   161.20096253
 H    110  64  62     0.940691235210   118.65168656   242.69038287
 H    110  64  62     0.939680796867   121.36890508   115.49197578
 O     94  92  61     2.148999767334   173.07589096   233.00248666
 H    113  94  92     0.955300999685   120.03317281   147.11239875
 H    113  94  92     0.979489663039   127.41783967     3.54102430
 O     37  35  11     1.934063080667   174.31716708    24.01411189
 H    116  37  35     0.965556834164   142.53297522   293.41232981
 H    116  37  35     0.946308617735    97.38344749   157.77162500
 Q     65  23   2     4.517753866691   121.01705842   227.11719701
 Q    119  65  23     1.515915564931    46.68677754   307.45373069
 Q    120 119  65     0.820304821393    24.84751654    60.33539417
 Q     34  32  29     2.441495443371   178.09520559   350.80573435
 Q    122  34  32     1.452756001536    53.20151502   233.76676468
 Q    123 122  34     0.801997506231    28.77863557   333.65190254
 Q     93  92  61     4.462846625193   148.74055018    20.44299775
 Q    125  93  92     1.505622794726    37.19963534   139.79176546
 Q    126 125  93     0.835344240418    26.26120435   241.44504785
 Q    118 116  37     4.449202175672   149.54472423   201.64081422
 Q    128 118 116     1.485698488927    98.56445852   283.60733253
 Q    128 118 116     0.813510909577    89.53459696   257.74984524
 Q     79  77  63     6.222740553807   120.50843300   306.06950120
 Q    131  79  77     1.530163389969   130.72018720   260.98301274
 Q    132 131  79     0.837197706638    24.65112048   252.30467992
 Q    125  93  92     5.104047413573   107.96464662    35.24687980
 Q    134 125  93     1.553351215920   114.74289595     0.79717198
 Q    134 125  93     0.851116913238   138.72003986     9.24644716
 Q     45  44  22     2.354166519174   153.29849925   314.32446435
 Q    137  45  44     1.467140075112    64.11228516   231.83397743
 Q    138 137  45     0.820975030071    27.74536752    37.17056133
 Q     80  20  14     3.098999838658   136.49458100   139.77093172
 Q    140  80  20     1.581202074373   117.99498484    76.11025493
 Q    141 140  80     0.853697838817    22.60139848   128.17284137
 Q     42  41   6     2.768555580081    81.97911230   177.95898377
 Q    143  42  41     1.495626958837    45.80520952    32.06640617
 Q    143  42  41     0.814984662432    71.44226211    42.23544952
 Q    106 104  21     4.099987804860   101.48462326   224.94652662
 Q    146 106 104     1.491140503105   139.39100009   167.01486483
 Q    146 106 104     0.823711114408   151.76975372   126.98172507
 Q     50  13  10     2.014224416494   105.03645472   115.31415397
 Q    149  50  13     1.504061168969   168.00777799   172.68577551
 Q    149  50  13     0.832946576918   163.08993547   296.26320112
 Q    135 134 125     3.219270103610   110.03505300    65.01074110
 Q    152 135 134     1.564800306748   101.45915935    30.83349193
 Q    153 152 135     0.839642781187    23.45629632   236.72649493
 Q    122  34  32     2.832031073276   163.73934184   274.17056864
 Q    155 122  34     1.537888162384    57.66092607    95.17205426
 Q    156 155 122     0.817679643870    24.10991082    28.81348208
 Q    128 118 116     5.983285050873    73.87636582   156.99583568
 Q    158 128 118     1.480202688823    85.43816008   358.46491432
 Q    159 158 128     0.827768083463    27.56301778   258.87514846
 Q    141 140  80     3.583824772502   111.57531437    10.49209907
 Q    161 141 140     1.603807968555    94.80339394   164.18379833
 Q    161 141 140     0.857088093489    97.91352095   142.66360799
 Q     59   8   7     4.486992311114   115.60060966   245.22903370
 Q    164  59   8     1.438645196009   103.19682521    19.24847602
 Q    164  59   8     0.792590688817    76.41404344     6.78459844
 Q     88  86  48     3.849012860462   118.06823697    40.31806191
 Q    167  88  86     1.396173341674    44.68419703   162.68882698
 Q    167  88  86     0.779037868142    58.70876500   193.89179730
 Q     90  89  58     4.556072870357   139.85094294   307.09422204
 Q    170  90  89     1.580221503461    49.20599000    70.02495088
 Q    171 170  90     0.860523096727    24.05740203    60.39772877
 Q     40  38  30     3.207272984952   106.47077489   168.50871548
 Q    173  40  38     1.598561853667    65.01694191    48.19144445
 Q    174 173  40     0.840832920383    22.37806369    67.26191277
 Q    120 119  65     3.330375354221    91.67760969   179.97783942
 Q    176 120 119     1.545315501767   136.57566030   117.69960320
 Q    176 120 119     0.852760224213   140.57545813   156.82194559
 Q     21  20  14     3.574702784848   138.17668751   191.52260743
 Q    179  21  20     1.487581930517    70.55225604   177.72470562
 Q    180 179  21     0.826619622317    27.49249707   247.72926047
 Q     80  20  14     2.097117068740    77.94237582   209.29876693
 Q    182  80  20     1.546415209444   136.17758456   358.81098432
 Q    183 182  80     0.846758525201    25.55903940   204.52967681
 Q     49  47  28     3.283123512754   100.95497615   271.63924806
 Q    185  49  47     1.613846337171   107.89413892   233.29591560
 Q    185  49  47     0.867640478539    86.24406268   241.81128867
 Q    114 113  94     2.338760355402   158.72802554   170.59446193
 Q    188 114 113     1.606673582281    69.26944597    91.73670484
 Q    188 114 113     0.866775634175    65.64770046    66.72857488
 Q    188 114 113     2.447631508214   128.03802527   270.31863571
 Q    191 188 114     1.520296023806    75.62711872   324.80493469
 Q    192 191 188     0.835104783845    26.28828262   313.49727634
 Q    119  65  23     3.297893266921    66.23424860   105.72014991
 Q    194 119  65     1.512150786132    78.15543928   249.77011386
 Q    195 194 119     0.834445923952    25.23389935   228.21091432
 Q    128 118 116     2.127651287218    30.13289244   188.12687351
 Q    197 128 118     1.543178537953   144.24468301   282.53265233
 Q    198 197 128     0.842674314311    23.96441126    95.41617231
 Q     82  80  20     4.499011002432   148.28066094   162.20267963
 Q    200  82  80     1.641645515938   111.05130100   305.93034874
 Q    201 200  82     0.860290648560    22.27502732   356.58972392
 Q     51  50  13     3.738261628083   101.52530453   280.00565968
 Q    203  51  50     1.603246705906   105.74365153   140.87986366
 Q    203  51  50     0.838331676605    84.70882195   150.91021273
 Q    140  80  20     3.031715685878    84.78541995   253.31338144
 Q    206 140  80     1.490670989857   149.86284186   328.95869365
 Q    206 140  80     0.827163828996   156.64740772   265.98269149
 Q    195 194 119     4.453111271909   167.63205456   226.15070695
 Q    209 195 196     1.631594312322    62.42897460   287.38568636
 Q    210 209 195     0.880965379569    22.82733676   297.44245382
 Q    140  80  20     2.929317326614   137.88002225   311.29265079
 Q    212 140  80     1.490134222142    85.48656889   251.37967726
 Q    212 140  80     0.838152730712   113.15907310   257.09960455
 Q    200  82  80     2.347722300444    78.28629639   158.25992582
 Q    215 200  82     1.618888507588    56.39412887   224.71634021
 Q    216 215 200     0.861684396981    22.88172154    69.47751135
 Q     56  19  17     3.785049537324    99.83145630   154.99606711
 Q    218  56  19     1.659216682655   156.33952261    49.56068173
 Q    218  56  19     0.868446889568   135.22869565    55.69701072
 Q     70  68  60     2.392362848733   153.07116649    95.92549449
 Q    221  70  68     1.619166452222    81.52033162   126.84190819
 Q    222 221  70     0.875671171160    23.32307633   176.18564792
 Q    165 164  59     3.398396680789   143.50342482   120.37238686
 Q    224 165 164     1.649333198599   151.92390102    13.25619931
 Q    225 224 165     0.885098864534    23.09765138   247.22278041
 Q    110  64  62     2.982985082095    99.51674599    21.72574873
 Q    227 110  64     1.544312144613    31.42191709   278.59442702
 Q    227 110  64     0.855862138431    56.13072766   268.47122290
 Q     77  63  62     1.989698469618    80.01456082   275.75904976
 Q    230  77  63     1.605054516208   173.04873576   267.32236005
 Q    230  77  63     0.858020978765   150.89954557   258.57635785
 Q     67  65  23     2.922789763223   146.57814506   139.09436514
 Q    233  67  65     1.518881167175   122.98377580    71.58370010
 Q    233  67  65     0.834805366538   136.89769154    44.78357959
 Q    158 128 118     2.166587178029   178.42320408   103.57368500
 Q    236 158 160     1.523778199083   118.71367202    38.83038225
 Q    236 158 160     0.841546195999   143.31766812    29.18197695
 Q     78  77  63     2.045018337326    78.83279164   248.73805373
 Q    239  78  77     1.574102919126   128.66125177   257.01261034
 Q    240 239  78     0.853990632267    24.30738434   185.12427744
 Q     49  47  28     1.959106939399   141.36812606   231.10629956
 Q    242  49  47     1.658282243769    80.68768259   223.57499960
 Q    243 242  49     0.873727646352    19.54509028   330.14755911
 Q    131  79  77     2.390753019448    18.58048412   337.25068604
 Q    245 131  79     1.603153143028    79.52526698    39.90400570
 Q    246 245 131     0.859011059300    23.07988101    50.08381923
 Q     47  28  26     3.288479891987   149.87226359   269.55099222
 Q    248  47  28     1.509470105699    16.59115346   176.81363781
 Q    248  47  28     0.808146026409    40.52434597   178.39819153
 Q    160 159 158     2.357010818813   111.38435996   153.88151372
 Q    251 160 159     1.443606594609   152.43661985   292.59922063
 Q    251 160 159     0.810000000000   136.84247942   332.13730096
 Q    243 242  49     2.253530563361    91.38615414    71.66757023
 Q    254 243 242     1.568279311857   164.16208648   347.23733762
 Q    255 254 243     0.836958780347    23.63313508   166.12233428
 Q    240 239  78     4.820788317278   111.49379918   161.46935701
 Q    257 240 239     1.605801980320   109.43346113   129.25225534
 Q    258 257 240     0.855394645763    23.86024050   218.56568268
 Q     89  58  56     1.928574603172   132.43852382   137.85760307
 Q    260  89  58     1.585244460643   150.56073824   174.73152768
 Q    261 260  89     0.844926032266    21.87213238   215.68370465
 Q    156 155 122     2.353656729432   141.72748197   162.38043256
 Q    263 156 155     1.656894685851    79.59225601   122.23841058
 Q    264 263 156     0.877610391917    19.68828975   344.27531480
 Q    187 185  49     2.031378842068   132.52945433    46.36237268
 Q    266 187 185     1.594020075156   119.10440487   112.36657903
 Q    267 266 187     0.866025403784    23.26642222   193.04078159
 Q     84  83  78     4.185462937358   127.54796375    33.92339681
 Q    269  84  83     1.512745847788    52.37440578   163.72992048
 Q    270 269  84     0.822739326883    24.42592842   348.85131789
 Q    233  67  65     2.208664755005    55.82691273   133.90030629
 Q    272 233  67     1.614775526196    74.33163542    74.68142769
 Q    273 272 233     0.857321409974    20.74813163   289.30450071
 Q    105 104  21     2.804728150820   123.53350946   166.35490324
 Q    275 105 104     1.647118696391    61.10324945    74.45593466
 Q    276 275 105     0.873212459829    20.44318094   254.53958320
 Q    277 276 275     4.124306002226   102.06063850   220.01795426
 Q    278 277 276     1.601561737805   107.17049644   210.89845956
 Q    279 278 277     0.854926897460    23.86001339   156.10087269
 Q    129 128 118     3.912301113156   119.92433754   292.32568322
 Q    281 129 128     1.589213642026    70.30865058    91.76312847
 Q    281 129 128     0.842021377401    78.58103145   114.60294801
 Q    148 146 106     3.519048166763   114.79005002   324.27487863
 Q    284 148 146     1.451171940192    25.95930327   235.86859289
 Q    284 148 146     0.805543294926    53.02764466   224.48895781
 Q    264 263 156     2.379096467149    93.73523874   124.89149332
 Q    287 264 263     1.628926026559    81.56750991   136.61906658
 Q    287 264 263     0.878521485224    68.76550461   155.44309819
 Q    282 281 129     3.623989514334    78.69301371   243.37459879
 Q    290 282 281     1.533166657608    79.15930994    30.29006322
 Q    291 290 282     0.847761758987    25.51477205   202.81907783
 Q    270 269  84     2.928446687239   109.25098504   251.54489876
 Q    293 270 269     1.489530127255   120.42857187   321.36695049
 Q    293 270 269     0.819390017025   122.02921781   352.21636628
 Q    135 134 125     2.377730009904   154.05487984    16.82529053
 Q    296 135 134     1.567354458953    66.13126884   353.34807785
 Q    297 296 135     0.838868285251    25.41105213   113.09213306
 Q    146 106 104     3.601805103000   104.73797258   303.49823419
 Q    299 146 106     1.566301375853    41.60171503   170.72342637
 Q    299 146 106     0.849470423264    18.35287050   174.11375998
 Q    194 119  65     3.080957643331   140.21255556   332.04124227
 Q    302 194 119     1.498465882161    75.54783276   179.64373975
 Q    302 194 119     0.830180703221    98.09569308   193.37907577
 Q    262 261 260     3.423010371004   100.73663013   156.24411999
 Q    305 262 261     1.588741640419    14.78165335   261.19625764
 Q    305 262 261     0.849352694703    37.95252377   266.03032994
 Q     57  56  19     3.081914989094   155.73479113   128.00071524
 Q    308  57  56     1.633585014623   112.49326729    68.29704777
 Q    309 308  57     0.853111950450    19.26391540   222.50333145
 Q    100  98  18     2.297694496664   160.70308065   232.51254223
 Q    311 100  98     1.630153367018    88.70118658   225.41680130
 Q    311 100  98     0.851704173995    68.90307263   233.36554391
 Q    138 137  45     2.621087560537   146.80600464   298.38970158
 Q    314 138 137     1.457806571531   104.34034848   188.93268895
 Q    315 314 138     0.816394512475    26.87536987   101.78160563
 Q    185  49  47     2.931381926669    76.69216421   359.72362640
 Q    317 185  49     1.526630276131   130.97534457    35.13930753
 Q    318 317 185     0.819634064690    24.44635676    64.93446541
 Q    268 267 266     1.837960826568    95.19776769   260.81170487
 Q    320 268 267     1.496495907111   129.79668474   215.32739317
 Q    321 320 268     0.813449445264    26.10966018   199.23971001
 Q    225 224 165     3.180786066368    92.62205993   153.82284846
 Q    323 225 224     1.445821565754    91.69961885   345.34533927
 Q    324 323 225     0.800124990236    26.73150161   257.58458187
 Q    124 123 122     2.112107951787   103.08868389   242.53760919
 Q    326 124 123     1.509337603056   148.56824698   307.31289872
 Q    327 326 124     0.825772365728    24.83570032   216.38138330
 Q    296 135 134     2.315361742795    88.88009505   149.16898641
 Q    329 296 135     1.488421983175    66.17477733   174.12591296
 Q    329 296 135     0.817373843477    48.44415710   149.32531369
 Q    227 110  64     2.324672019877    81.58084994    70.94737663
 Q    332 227 110     1.450068963877    80.15627366   181.11420731
 Q    333 332 227     0.808331615118    28.28346975    29.09167594
 Q     53  46  44     1.864859244018    75.17221175   245.81348097
 Q    335  53  46     1.538050714378   168.00288367   235.32353638
 Q    336 335  53     0.837794724261    25.64884110   236.90501541
 Q    214 212 140     3.019586064347   100.44209455   103.62046178
 Q    338 214 212     1.525417975507   136.78501284   215.78544990
 Q    338 214 212     0.843563868359   115.87931011   194.86165219
 Q     51  50  13     2.223240877638   147.94785221   203.79895034
 Q    341  51  50     1.626099627944    71.05023784   113.54793544
 Q    341  51  50     0.876241975712    57.35033316   132.82507939
 Q    314 138 137     2.294210103718    92.96934315    17.72698167
 Q    344 314 138     1.525549081479    96.50488798   326.84975585
 Q    345 344 314     0.833426661441    24.47336722   309.30685230
 Q    157 156 155     2.044749373395    82.91572917   120.40825541
 Q    347 157 156     1.586316487968   125.69161004   254.43438853
 Q    348 347 157     0.842377587546    23.13677245   149.10691005
 Q    204 203  51     2.702091782305   168.78535596   201.25853699
 Q    350 204 205     1.465162107072    62.26748078   157.39463266
 Q    350 204 205     0.817067928633    36.77611116   167.78152934
 Q    271 270 269     2.260398195009   127.79475279   118.92237480
 Q    353 271 270     1.557080601639   143.40780421   216.08896776
 Q    354 353 271     0.847879708449    23.44752248   248.56592646
 Q    128 118 116     2.308960805211    93.07959393    58.53286712
 Q    356 128 118     1.555120574104    91.22237292   359.62009947
 Q    357 356 128     0.837436564762    24.12126936   304.18173964
 Q    312 311 100     3.251138262209    90.36540827   146.66127717
 Q    359 312 311     1.590282993684    88.76316803   328.78950828
 Q    360 359 312     0.864060183089    23.16653714   141.19768317
 Q    194 119  65     2.131900560533    45.75468209    15.87607617
 Q    362 194 119     1.424394608246   101.48239885   174.33837414
 Q    362 194 119     0.801685723959    73.42357820   169.77382273
 Q    332 227 110     2.335187358650   150.14051291    79.87179945
 Q    365 332 227     1.505921644708    65.89890495   319.34092962
 Q    366 365 332     0.822253002427    25.87627734   307.28263751
 Q    193 192 191     2.042498470012   116.61342031   216.35967150
 Q    368 193 192     1.533394926299   146.61304823    12.11622517
 Q    369 368 193     0.842021377401    25.67202704   244.56973668
 Q    159 158 128     2.939132525083   119.64848151   231.33469365
 Q    371 159 158     1.498065419132    58.68552031   319.10844553
 Q    371 159 158     0.816455755078    82.48844035   329.11709459
 Q    315 314 138     2.638389660380   108.23886396   327.42247448
 Q    374 315 314     1.498899596371    66.36446584   147.70803376
 Q    375 374 315     0.821948903521    26.07746728    32.57655116
 Q    292 291 290     3.951202348653   143.40056695   181.08315306
 Q    377 292 291     1.571146078504    80.29408165   133.77883159
 Q    377 292 291     0.858254041645    80.79963634   109.25195094
 Q    195 194 119     2.916058984314   129.14558784   331.08579375
 Q    380 195 194     1.519835517416   137.68092407   256.78968022
 Q    380 195 194     0.831685036537   128.82831058   289.64833786
 Q    125  93  92     3.182986019448    79.41092223   329.64596588
 Q    383 125  93     1.472446943017    70.92196151   170.94891263
 Q    384 383 125     0.802807573457    25.49306878   305.39954353
 Q    350 204 205     2.465238325193   167.48805158   326.31202557
 Q    386 350 352     1.514892735477    88.08342742    98.18195710
 Q    386 350 352     0.834745470188    63.56241164    90.37130429
 Q    107  24  23     1.987611632085   103.27027970   336.03537822
 Q    389 107  24     1.589150716578   167.80171972   303.28688540
 Q    390 389 107     0.848822714116    20.81113421   150.05763689
 Q    316 315 314     2.228138236286   117.39922879   236.67859935
 Q    392 316 315     1.556727336434   141.56751383   129.33470248
 Q    393 392 316     0.838689453850    22.91235879   284.33304788
 Q    259 258 257     2.253131154638    80.26478193    79.34869096
 Q    395 259 258     1.474618594756   168.28498351    82.52264500
 Q    395 259 258     0.816210757096   157.97349958   181.82046145
 Q    125  93  92     3.094091142808    91.87209410   271.17203665
 Q    398 125  93     1.625084613182   167.69243958    69.09278588
 Q    398 125  93     0.865447860937   158.25331506   359.14830157
 Q    174 173  40     2.418801356044   165.95420032   185.07495327
 Q    401 174 175     1.493820605026    79.50747451   258.17355889
 Q    401 174 175     0.831925477432    56.85922001   243.05498708
 Q    290 282 281     2.126734586167    63.30183126   237.66084888
 Q    404 290 282     1.545509624687    86.94976995   299.91080734
 Q    404 290 282     0.836361166004    74.23715018   279.37796114
 Q    118 116  37     2.390209195865   121.58540092   117.83058443
 Q    407 118 116     1.496763174320   118.62814901    29.45833257
 Q    407 118 116     0.812773031049   131.82093150   359.17019180
 Q    207 206 140     2.354124040912    77.06205444    76.21838060
 Q    410 207 206     1.598249041921   102.28251591   142.28033009
 Q    410 207 206     0.852173691216    86.12424679   159.03742737
 Q     80  20  14     1.791479835220   109.45501070    94.32908521
 Q    413  80  20     1.536424420530   149.91219510    47.42893944
 Q    414 413  80     0.851880273278    26.38542803   157.02122772
 Q    278 277 276     2.343373636448    54.66129304   118.36015661
 Q    416 278 277     1.554252231782    80.58668215   343.31553564
 Q    416 278 277     0.817373843477    66.20508798   320.33697418
 Q    229 227 110     1.948768842115   113.90276084   171.90309863
 Q    419 229 227     1.509834428009   150.66399458   220.43300184
 Q    420 419 229     0.820426718239    25.04933314   163.02087509
 Q    369 368 193     2.607527564571   131.05002286    29.66112014
 Q    422 369 368     1.583445610054    54.89196978   184.08021946
 Q    422 369 368     0.849117188614    45.39398841   155.22919165
 Q    229 227 110     2.365354096113    82.88348409    99.16502627
 Q    425 229 227     1.451723114096   115.41857820   241.24042427
 Q    425 229 227     0.797997493730   141.49954178   228.95821670
 Q    237 236 158     2.465664210715   145.88840077    77.49680079
 Q    428 237 236     1.479222768889    72.51407001   244.87884262
 Q    428 237 236     0.817618492942    48.04010565   236.04676774
 Q    134 125  93     2.020643461871    67.23209547   166.52699178
 Q    431 134 125     1.564416824251    67.62768788   343.15862282
 Q    432 431 134     0.864580823290    25.34261105    75.54910811
 Q    145 143  42     2.084898079044    91.40289476   209.92272460
 Q    434 145 143     1.431397918121   130.43035085     5.08707467
 Q    434 145 143     0.827707677867   161.05429714   355.32816482
 Q    257 240 239     2.341132204725    34.30207430   275.43671746
 Q    437 257 240     1.433666627916    56.24830949    31.47182441
 Q    437 257 240     0.806659779585    42.56490472   359.63434710
 Q    418 416 278     2.108909670896   146.33622677   316.37631521
 Q    440 418 416     1.558749498797   133.83488395   191.63828112
 Q    441 440 418     0.847761758987    25.76258035   185.38921169
 Q     70  68  60     2.110047392833    84.32436885    64.93953792
 Q    443  70  68     1.594772711078   114.29505412   145.06920250
 Q    444 443  70     0.858020978765    22.30102369    49.88931345
 Q    181 180 179     1.918462926407    90.34684656   223.87740660
 Q    446 181 180     1.537985695642   140.58460271    10.97181447
 Q    446 181 180     0.851528038294   166.35238735    15.49816782
 Q    429 428 237     2.362117693935   117.72956650   224.96745642
 Q    449 429 428     1.550129026888    88.79190042   175.41310808
 Q    449 429 428     0.838391316749    73.24812151   193.26165531
 Q    358 357 356     1.897050341978   104.07689913   210.56961294
 Q    452 358 357     1.516772890053   139.44521079    73.08036682
 Q    453 452 358     0.814063879557    24.38501929   165.46267901
 Q     46  44  22     2.245016703724   133.22092272   291.28452692
 Q    455  46  44     1.455541136485    92.79425809   128.15417056
 Q    456 455  46     0.801373820386    27.52534136    25.66423665
 Q    179  21  20     2.112889017436   103.14217055     6.47344140
 Q    458 179  21     1.710146192581    87.83980622   336.01890545
 Q    459 458 179     0.901997782702    20.75954000   321.84046061
 Q    143  42  41     3.036708744677   132.02036451   203.73784364
 Q    461 143  42     1.512547519915    55.33633837   356.63921441
 Q    461 143  42     0.830782763423    29.87476748   352.19229936
 Q    463 461 143     2.355482965339    80.23214908   303.81141615
 Q    464 463 461     1.487346630749   125.09031176   244.16541827
 Q    465 464 463     0.817496177361    26.72625243   144.21135770
 Q    442 441 440     3.433380258579   111.29976391   122.14778081
 Q    467 442 441     1.514100392973    18.17574123    46.51825277
 Q    467 442 441     0.827586853448    41.40551470    30.80122162
 Q    154 153 152     2.095781477158    89.52462109   105.83732416
 Q    470 154 153     1.583224557667   141.12522492   119.15816467
 Q    470 154 153     0.836361166004   148.79947366    77.77716195
 Q    225 224 165     2.027831353935    89.13142567    71.85909439
 Q    473 225 224     1.648848082754   101.72910814    82.42607530
 Q    474 473 225     0.868907359849    20.54183618   188.17236320
 Q    211 210 209     1.994467347439    91.14465040   230.90201798
 Q    476 211 210     1.572704676664   133.08423160     7.25129068
 Q    476 211 210     0.837018518314   155.06539347     1.02471430
 Q    218  56  19     2.545623695679    52.13111230   194.44627014
 Q    479 218  56     1.492447654023    60.48302762    35.00165008
 Q    479 218  56     0.827586853448    49.97786182    63.94812736
 Q    301 299 146     1.863598669242   112.17853502   357.61197158
 Q    482 301 299     1.547449514524   165.77486589     5.37237750
 Q    483 482 301     0.838689453850    23.77391997   206.64157402
 Q     93  92  61     2.219909908082   148.13761235   272.76791425
 Q    485  93  92     1.504991694329    77.48441953   232.68275556
 Q    485  93  92     0.826801064344    60.60775607   210.27172440
 Q    308  57  56     2.082930627745    52.84114266   279.62938332
 Q    488 308  57     1.475974254518    89.66453746   298.70155277
 Q    489 488 308     0.812649986156    27.67797912    40.30767362
 Q    428 237 236     2.800160709674   140.62026359   154.39427296
 Q    491 428 237     1.511489331752   136.37655813    89.18885545
 Q    492 491 428     0.806783738061    24.67477502   297.86993956
 Q    176 120 119     3.081103698352    81.19109023    14.05725281
 Q    494 176 120     1.551579840034    67.53175514    97.50312229
 Q    495 494 176     0.823225364041    22.84575991   291.62101899
 Q     35  11  10     2.047950194707    96.52735328   164.66139557
 Q    497  35  11     1.503695447888   144.11212664   256.28170201
 Q    497  35  11     0.839583229942   152.67745941   203.06290628
 Q    373 371 159     3.080876498661   132.05425393   109.23044368
 Q    500 373 371     1.616570443872    34.20279697   325.46587108
 Q    500 373 371     0.854634424769    56.77260217   311.66106124
 Q    455  46  44     3.000033333148   162.21362918    42.58818682
 Q    503 455  46     1.515618685554    52.82618838   338.62234232
 Q    503 455  46     0.842674314311    41.24276046    13.34318313
 Q    247 246 245     2.006713731452   109.82781172   110.43787814
 Q    506 247 246     1.473125928086   143.25258928   156.95388236
 Q    507 506 247     0.828190799273    28.09208812   226.09360700
 Q    439 437 257     2.151859660852   110.04268636   276.66172613
 Q    509 439 437     1.548192494492   124.93985271   318.79876717
 Q    510 509 439     0.849352694703    25.39503238   167.21327728
 Q    302 194 119     2.383107215381    88.87621389   334.33436879
 Q    512 302 194     1.610869330517    60.11087670    46.42913786
 Q    512 302 194     0.863017960416    50.17427848    69.89503557
 Q    312 311 100     2.664976547739   145.51471201   166.57690342
 Q    515 312 311     1.447411482613    74.67446861   214.04157723
 Q    516 515 312     0.803803458564    26.66479187   312.97051260
 Q    271 270 269     2.031403455742   115.70071697   223.65831494
 Q    518 271 270     1.488825040090   145.74186780    74.85284023
 Q    519 518 271     0.826861536172    27.04870721   218.66569512
 Q    192 191 188     2.195199307580   144.14409561   150.43169274
 Q    521 192 191     1.645904006921    72.65085321   334.89415098
 Q    522 521 192     0.866890996608    21.40533347   317.89269852
 Q     83  78  77     2.328218202832   120.60627268   100.05344460
 Q    524  83  78     1.533655763201   103.74997500    15.63058309
 Q    525 524  83     0.829759001156    24.63909713   167.53327171
 Q    207 206 140     3.166417534060   163.64541063   167.00210117
 Q    527 207 206     1.523056138164    91.33193573   278.41573724
 Q    528 527 207     0.847643793111    27.26252076   177.30233385
 Q    382 380 195     1.889073847154    95.52620890    17.38557413
 Q    530 382 380     1.478546583642   138.87299570   346.40931608
 Q    531 530 382     0.816578226504    25.97379493   165.91120260
 Q    186 185  49     2.345442388975   171.03085001   268.21336871
 Q    533 186 187     1.554380905698    66.13659360   121.78857326
 Q    534 533 186     0.843445315358    23.10205467    32.00766699
 Q    378 377 292     2.853962158123    96.93613617   203.82978008
 Q    536 378 377     1.508940025316   119.32433922   183.23394194
 Q    537 536 378     0.826740588093    25.37992151    42.55924716
 Q    202 201 200     2.334544923534   101.99512439    97.07257860
 Q    539 202 201     1.504825571287   142.60686344   149.21325988
 Q    540 539 202     0.828613299435    25.33408849   118.11504095
 Q    478 476 211     2.007735042280    86.28111587   293.28290437
 Q    542 478 476     1.546544535408   114.10430225   349.29687608
 Q    542 478 476     0.843860177992   138.96058565   346.15934775
 Q    220 218  56     2.267443494335    80.36143977   302.34688709
 Q    545 220 218     1.551579840034   155.55296926   319.06275766
 Q    546 545 220     0.828613299435    23.22207869   344.95838181
 Q    175 174 173     2.084106523189    83.76896874   193.14958416
 Q    548 175 174     1.634808857329   127.68845067   169.34450196
 Q    548 175 174     0.856562899033   150.13500462   170.55510531
 Q    259 258 257     3.498371049503   131.33959186   160.43998665
 Q    551 259 258     1.569362928070    22.53532152    24.21058317
 Q    552 551 259     0.858195781859    23.91428722   105.61043101
 Q    455  46  44     2.460833192234   104.80494941   257.78401362
 Q    554 455  46     1.514628667364    89.43429612    54.58418912
 Q    555 554 455     0.821218606706    25.03300588    24.75833051
 Q    150 149 151     2.006539309358   118.11950033   152.19562374
 Q    557 150 149     1.558236182355   129.39317360    34.90086690
 Q    557 150 149     0.847289796941   140.85875269     2.01140061
 Q    521 192 191     1.896470405780    81.75248251   153.87549555
 Q    560 521 192     1.542271052701    80.05566299   188.68102649
 Q    561 560 521     0.829517932296    24.21235496    42.42783936
 Q    314 138 137     2.065405529188   167.42274984    40.07787831
 Q    563 314 316     1.590314434318   107.43029960   178.17215870
 Q    563 314 316     0.856329375883   102.11837093   201.59535584
 Q    397 395 259     2.375436801938   116.29829544     4.57291882
 Q    566 397 395     1.563617600310    91.78197088    87.30942825
 Q    567 566 397     0.836062198643    23.07381107   221.34994366
 Q     39  38  30     2.273741410099   144.81143025    84.95190520
 Q    569  39  38     1.530326762492    78.13704175   179.78308259
 Q    570 569  39     0.819023809178    24.13609840    56.55134038
 Q    467 442 441     2.105184077462    98.96475003   312.29123029
 Q    572 467 442     1.385676729977   116.32223991   188.00124018
 Q    572 467 442     0.782304288624   146.26611205   179.50604951
 Q    384 383 125     2.298717033478   105.27997029   192.68864445
 Q    575 384 383     1.542141368358    75.58986043    64.82773124
 Q    575 384 383     0.840297566342    93.79955155    80.51721363
 Q    226 225 224     2.378634061809    96.48549122    92.86766820
 Q    578 226 225     1.574357011608   171.55341228   335.04594014
 Q    579 578 226     0.848351342310    23.69639011   237.82139921
 Q    159 158 128     2.106442498622   106.15247944    87.31628891
 Q    581 159 158     1.577022510936    83.53212394   196.79600333
 Q    582 581 159     0.849941174435    23.19862028    45.24771122
 Q     86  48  47     2.138667809642    77.38526805   133.78403900
 Q    584  86  48     1.470170058191   134.59709772   205.63347809
 Q    585 584  86     0.796366749683    26.05611518    87.62041503
 Q    343 341  51     2.135275157913    84.15623241   139.87446773
 Q    587 343 341     1.603184331261   128.89638583   134.06426812
 Q    588 587 343     0.857029754443    22.67251728   197.70929652
 Q     82  80  20     2.362752631995   140.72856387   218.49511758
 Q    590  82  80     1.468162116389    66.47878523   194.21269187
 Q    591 590  82     0.815659242576    27.65638595   325.25229344
 Q    297 296 135     2.295517370877   103.37211737   272.51883207
 Q    593 297 296     1.568247429457    81.08949609   152.78439713
 Q    593 297 296     0.847820735769    57.04806189   146.20831562
 Q    190 188 114     2.047193200458    91.81495581   188.37441696
 Q    596 190 188     1.542303472083   130.90302074   250.09824521
 Q    597 596 190     0.830481787880    25.31031916   170.02608552
 Q    554 455  46     2.760670208482   124.93393197   266.80342383
 Q    599 554 455     1.625699849296    68.37460683    68.24488976
 Q    600 599 554     0.857263086806    22.56083455    27.74382906
 Q    304 302 194     2.095423584863   119.85595936   110.81703147
 Q    602 304 302     1.625699849296   145.11553022   152.06945066
 Q    602 304 302     0.871320836432   161.47664694   119.63639829
 Q    295 293 270     1.995018796904   120.17624048    49.09755860
 Q    605 295 293     1.513175469005   148.51592681   234.35675038
 Q    605 295 293     0.820609529557   168.64741612   286.69781752
 Q    158 128 118     2.714645464881    31.14447125   125.62041488
 Q    608 158 128     1.558621185535    75.86872855   290.13597962
 Q    608 158 128     0.859883713068    90.39027459   269.27231485
 Q    166 164  59     2.002623279601   123.89622443    22.84270991
 Q    611 166 164     1.574357011608   149.90770223   320.30670314
 Q    611 166 164     0.849176071260   172.62202830   307.87594195
 Q    375 374 315     2.360529601594   120.43479437   195.35649599
 Q    614 375 374     1.639268129380    70.71786789    86.20973659
 Q    614 375 374     0.861336171306    58.46856594   104.75935707
 Q    479 218  56     2.116624671499   121.64365565   172.91140686
 Q    617 479 218     1.605895388872    71.09323846   167.16903924
 Q    617 479 218     0.862322445492    68.24142328   143.01997721

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.994444571533     0.00000000     0.00000000
 H      1   2   0     2.059888168835   107.98383510     0.00000000
 C      1   2   3     2.920773330298   113.21834193   238.02442283
 H      4   1   2     2.157683308454   114.35602153   204.56714723
 H      4   1   2     2.112862556585   101.45839673   317.11062316
 C      4   1   2     3.057971622760   113.48708446    68.86078219
 H      7   4   1     2.089750037395   107.27148684    60.95064694
 H      7   4   1     2.037401726388   109.98214138   305.45460026
 C      7   4   1     2.965666138781   116.06356160   182.72862801
 H     10   7   4     2.068192807930   114.58557461    32.77825284
 H     10   7   4     2.140234776255   112.81149060   278.93846613
 O     10   7   4     2.716805838051   114.03639535   153.52937423
 H     13  10   7     1.813841794823   113.26704154   159.40041307
 O      1   2   3     2.772299730247   104.28332152   113.88029074
 H     15   1   2     1.788264125689   112.15787183   295.32501637
 O     16  15   1     4.012365213608   166.31362520   100.85504845
 H     17  16  15     1.913481853119    98.35231377   249.47066656
 H     17  16  15     1.819051593664    89.22345261   146.63730483
 O     14  13  10     3.783371417565   168.11746415    33.44230008
 H     20  14  13     1.921304178689   101.26113339   198.47732586
 H     20  14  13     1.764745212623   121.50733045   308.15250507
 O      2   1   3     5.016288611926   138.40510990    40.20864301
 H     23   2   1     1.879398907693    80.38831866   345.45963927
 H     23   2   1     1.906564166830    62.86205310   111.47846515
 O     15   1   2     5.055043899658   132.97209676    87.26011328
 H     26  15   1     1.846911247311     3.88479153   112.40651998
 H     26  15   1     1.891331719051   102.50940563   130.82146793
 O     28  26  15     6.236497080056   124.51791573   344.73387124
 H     29  28  26     1.814629138016    91.43387168   180.69176466
 H     29  28  26     1.809505283567    41.17019132    81.32541569
 O     29  28  26     5.095186682363    83.93471481   283.54726548
 H     32  29  28     1.788264125689     9.20971627   145.42873956
 H     32  29  28     1.824637983305   102.77343920   214.34068848
 O     11  10   7     4.322394838623   160.62789206    32.24865549
 H     35  11  10     1.778452177481    98.56247909    59.51908990
 H     35  11  10     1.925017923681   117.17921680   300.73291007
 O     30  29  28     4.212224562271   146.74928878   117.07005015
 H     38  30  29     1.841586353855   118.99040597   103.85939520
 H     38  30  29     1.833521328034   104.52459750   338.56112885
 O      6   4   1     5.854187345241   156.27616381    25.16501295
 H     41   6   4     1.852510008512    88.07713452   321.90136886
 H     41   6   4     1.810195877981    38.82788456   225.05495957
 O     22  20  14     4.189953694764   145.95576272    96.33078104
 H     44  22  20     1.855206811449   123.55318124   301.76533241
 H     44  22  20     1.865859355152   113.92158401   173.35823364
 O     28  26  15     5.556758896071   101.72177628   183.95017391
 H     47  28  26     1.815809512688    54.12228866   152.10022552
 H     47  28  26     1.867867867226    57.54580068   302.44030667
 O     13  10   7     4.923235281710   122.83502427    11.73730055
 H     50  13  10     1.826203020997   103.92768272   254.44861881
 H     50  13  10     1.902814405767     4.39329355   220.80306663
 O     46  44  22     5.185568281782    95.19655160    47.74491339
 H     53  46  44     1.813152589068   156.12517571   293.85995406
 H     53  46  44     1.881108229472    62.71967405     4.72739164
 O     19  17  16     3.760744923932   155.55144933   119.53193360
 H     56  19  17     1.855399290239   115.59759056    44.33553437
 H     56  19  17     1.847974384776   126.67221315   253.75550287
 O      8   7   4     6.694326490132   151.90968547   184.94434828
 H     59   8   7     1.765453315972    83.07899668    51.50755005
 H     59   8   7     1.864710662643    46.06471131   170.32635520
 O     18  17  16     5.865096213636    94.29570340   184.44721951
 H     62  18  17     1.819836682865    80.97991713   338.68222769
 H     62  18  17     1.879303899786    25.78660215   201.07268762
 O     23   2   1     5.344718808730   161.66002561   202.44159588
 H     65  23   2     1.883953652713     3.18808781    21.41931910
 H     65  23   2     1.801593975447   105.38578308    54.54642948
 O     60  59   8     4.255325909001   157.52855401    16.88231666
 H     68  60  59     1.884522221808    94.43629200   305.30636600
 H     68  60  59     1.771309568391   145.04752694   152.67247634
 O     32  29  28     5.757279473450   128.99340381     2.85913116
 H     71  32  29     1.795935907169     9.17104607   328.98703175
 H     71  32  29     1.777548364802   113.43194834     0.25250922
 O     18  17  16     5.497706683012    97.15862063    75.26733318
 H     74  18  17     1.833521328034   100.41532667   246.01215716
 H     74  18  17     1.821013682028    34.10540601   348.42605765
 O     63  62  18     3.697735827117   156.63779485   320.26651512
 H     77  63  62     1.862698746219   109.47992298    58.50378343
 H     77  63  62     1.876165939812   136.49157584   193.95876951
 O     20  14  13     5.348525898209   119.90019006   110.53340052
 H     80  20  14     1.776543589206    17.82997555   310.04335274
 H     80  20  14     1.782964368534   129.57807076   320.60297637
 O     78  77  63     3.792751438466   134.33652867   172.90594552
 H     83  78  77     1.822287906576   137.66079671   326.81679288
 H     83  78  77     1.792751621141   106.53209448   195.44352351
 O     48  47  28     3.341503928113   165.30426232   309.50126062
 H     86  48  47     1.798816797441   125.93061487   352.71280091
 H     86  48  47     1.865572248333   111.62064026   220.10526073
 O     58  56  19     4.324996514401   151.99752407   324.15076541
 H     89  58  56     1.778853724602   118.67883675   241.47799263
 H     89  58  56     1.813546453000   104.29959033     5.70484826
 O     61  59   8     3.525137090113   174.32289071   305.47535221
 H     92  61  59     1.841004524652    97.94514595   248.79074388
 H     92  61  59     1.841780256078   101.98702338   136.17370155
 O     36  35  11     3.776663893202   137.42773793    58.66081231
 H     95  36  35     1.848650608469    76.24987631   287.40299741
 H     95  36  35     1.773223790250   104.50816445   178.92828266
 O     18  17  16     4.414078271772   127.33412419   318.21710045
 H     98  18  17     1.777347455125   126.63705824   140.70530336
 H     98  18  17     1.769292360620    98.14641556   260.29201569
 O     25  23   2     3.561218857099   162.85328844   210.43798890
 H    101  25  23     1.853569934743   121.29601131   322.85120406
 H    101  25  23     1.882152050801   103.55751207   199.36365497
 O     21  20  14     3.803047435209   143.29411904    38.53621212
 H    104  21  20     1.774834165235    88.06262153    74.67920348
 H    104  21  20     1.810491766377   140.38461745   307.90790058
 O     24  23   2     3.702030891877   156.86175255   262.97413479
 H    107  24  23     1.790060473832    86.55531783   228.76901466
 H    107  24  23     1.780258426279    98.26811584   133.84990282
 O     64  62  18     3.828922783404   151.21408886   161.20096253
 H    110  64  62     1.777648811126   118.65168656   242.69038287
 H    110  64  62     1.775739359383   121.36890508   115.49197578
 O     94  92  61     4.061021022121   173.07589096   233.00248666
 H    113  94  92     1.805257264867   120.03317281   147.11239875
 H    113  94  92     1.850967214150   127.41783967     3.54102430
 O     37  35  11     3.654849548189   174.31716708    24.01411189
 H    116  37  35     1.824637983305   142.53297522   293.41232981
 H    116  37  35     1.788264125689    97.38344749   157.77162500
 Q     65  23   2     8.537317548509   121.01705842   227.11719701
 Q    119  65  23     2.864665259868    46.68677754   307.45373069
 Q    120 119  65     1.550151458767    24.84751654    60.33539417
 Q     34  32  29     4.613757745187   178.09520559   350.80573435
 Q    122  34  32     2.745310982314    53.20151502   233.76676468
 Q    123 122  34     1.515555646864    28.77863557   333.65190254
 Q     93  92  61     8.433557899310   148.74055018    20.44299775
 Q    125  93  92     2.845214743022    37.19963534   139.79176546
 Q    126 125  93     1.578571841939    26.26120435   241.44504785
 Q    118 116  37     8.407773626466   149.54472423   201.64081422
 Q    128 118 116     2.807563261653    98.56445852   283.60733253
 Q    128 118 116     1.537312826057    89.53459696   257.74984524
 Q     79  77  63    11.759275449142   120.50843300   306.06950120
 Q    131  79  77     2.891589747193   130.72018720   260.98301274
 Q    132 131  79     1.582074385493    24.65112048   252.30467992
 Q    125  93  92     9.645251786202   107.96464662    35.24687980
 Q    134 125  93     2.935408387882   114.74289595     0.79717198
 Q    134 125  93     1.608377873968   138.72003986     9.24644716
 Q     45  44  22     4.448729994886   153.29849925   314.32446435
 Q    137  45  44     2.772492942063    64.11228516   231.83397743
 Q    138 137  45     1.551417969622    27.74536752    37.17056133
 Q     80  20  14     5.856260984129   136.49458100   139.77093172
 Q    140  80  20     2.988038882952   117.99498484    76.11025493
 Q    141 140  80     1.613255116484    22.60139848   128.17284137
 Q     42  41   6     5.231811832893    81.97911230   177.95898377
 Q    143  42  41     2.826325350711    45.80520952    32.06640617
 Q    143  42  41     1.540097815343    71.44226211    42.23544952
 Q    106 104  21     7.747854103602   101.48462326   224.94652662
 Q    146 106 104     2.817847178066   139.39100009   167.01486483
 Q    146 106 104     1.556588419699   151.76975372   126.98172507
 Q     50  13  10     3.806332519431   105.03645472   115.31415397
 Q    149  50  13     2.842263698017   168.00777799   172.68577551
 Q    149  50  13     1.574040914563   163.08993547   296.26320112
 Q    135 134 125     6.083538846944   110.03505300    65.01074110
 Q    152 135 134     2.957044034031   101.45915935    30.83349193
 Q    153 152 135     1.586694906768    23.45629632   236.72649493
 Q    122  34  32     5.351763131246   163.73934184   274.17056864
 Q    155 122  34     2.906187451505    57.66092607    95.17205426
 Q    156 155 122     1.545190592197    24.10991082    28.81348208
 Q    128 118 116    11.306770127335    73.87636582   156.99583568
 Q    158 128 118     2.797177704570    85.43816008   358.46491432
 Q    159 158 128     1.564254980146    27.56301778   258.87514846
 Q    141 140  80     6.772447331992   111.57531437    10.49209907
 Q    161 141 140     3.030757831969    94.80339394   164.18379833
 Q    161 141 140     1.619661769338    97.91352095   142.66360799
 Q     59   8   7     8.479186633017   115.60060966   245.22903370
 Q    164  59   8     2.718645424339   103.19682521    19.24847602
 Q    164  59   8     1.497779338161    76.41404344     6.78459844
 Q     88  86  48     7.273580192214   118.06823697    40.31806191
 Q    167  88  86     2.638385251245    44.68419703   162.68882698
 Q    167  88  86     1.472168218743    58.70876500   193.89179730
 Q     90  89  58     8.609729971163   139.85094294   307.09422204
 Q    170  90  89     2.986185872474    49.20599000    70.02495088
 Q    171 170  90     1.626152984727    24.05740203    60.39772877
 Q     40  38  30     6.060867578283   106.47077489   168.50871548
 Q    173  40  38     3.020844111565    65.01694191    48.19144445
 Q    174 173  40     1.588943943909    22.37806369    67.26191277
 Q    120 119  65     6.293497342638    91.67760969   179.97783942
 Q    176 120 119     2.920223088842   136.57566030   117.69960320
 Q    176 120 119     1.611483281664   140.57545813   156.82194559
 Q     21  20  14     6.755209273528   138.17668751   191.52260743
 Q    179  21  20     2.811122450447    70.55225604   177.72470562
 Q    180 179  21     1.562084703105    27.49249707   247.72926047
 Q     80  20  14     3.962976930690    77.94237582   209.29876693
 Q    182  80  20     2.922301235180   136.17758456   358.81098432
 Q    183 182  80     1.600141714192    25.55903940   204.52967681
 Q     49  47  28     6.204204302943   100.95497615   271.63924806
 Q    185  49  47     3.049727599485   107.89413892   233.29591560
 Q    185  49  47     1.639602887144    86.24406268   241.81128867
 Q    114 113  94     4.419616564582   158.72802554   170.59446193
 Q    188 114 113     3.036173057117    69.26944597    91.73670484
 Q    188 114 113     1.637968568147    65.64770046    66.72857488
 Q    188 114 113     4.625353227280   128.03802527   270.31863571
 Q    191 188 114     2.872943127483    75.62711872   324.80493469
 Q    192 191 188     1.578119334594    26.28828262   313.49727634
 Q    119  65  23     6.232115093383    66.23424860   105.72014991
 Q    194 119  65     2.857550858983    78.15543928   249.77011386
 Q    195 194 119     1.576874269836    25.23389935   228.21091432
 Q    128 118 116     4.020678241327    30.13289244   188.12687351
 Q    197 128 118     2.916184812477   144.24468301   282.53265233
 Q    198 197 128     1.592423674138    23.96441126    95.41617231
 Q     82  80  20     8.501898668094   148.28066094   162.20267963
 Q    200  82  80     3.102260434103   111.05130100   305.93034874
 Q    201 200  82     1.625713721352    22.27502732   356.58972392
 Q     51  50  13     7.064290694024   101.52530453   280.00565968
 Q    203  51  50     3.029697199275   105.74365153   140.87986366
 Q    203  51  50     1.584217278175    84.70882195   150.91021273
 Q    140  80  20     5.729112362223    84.78541995   253.31338144
 Q    206 140  80     2.816959926610   149.86284186   328.95869365
 Q    206 140  80     1.563113104689   156.64740772   265.98269149
 Q    195 194 119     8.415160747785   167.63205456   226.15070695
 Q    209 195 196     3.083266411951    62.42897460   287.38568636
 Q    210 209 195     1.664783300852    22.82733676   297.44245382
 Q    140  80  20     5.535607506650   137.88002225   311.29265079
 Q    212 140  80     2.815945582633    85.48656889   251.37967726
 Q    212 140  80     1.583879119444   113.15907310   257.09960455
 Q    200  82  80     4.436552186338    78.28629639   158.25992582
 Q    215 200  82     3.059255920694    56.39412887   224.71634021
 Q    216 215 200     1.628347524167    22.88172154    69.47751135
 Q     56  19  17     7.152707028869    99.83145630   154.99606711
 Q    218  56  19     3.135465127051   156.33952261    49.56068173
 Q    218  56  19     1.641126783139   135.22869565    55.69701072
 Q     70  68  60     4.520910597074   153.07116649    95.92549449
 Q    221  70  68     3.059781159932    81.52033162   126.84190819
 Q    222 221  70     1.654778696862    23.32307633   176.18564792
 Q    165 164  59     6.422039021119   143.50342482   120.37238686
 Q    224 165 164     3.116788048936   151.92390102    13.25619931
 Q    225 224 165     1.672594455415    23.09765138   247.22278041
 Q    110  64  62     5.637024866732    99.51674599    21.72574873
 Q    227 110  64     2.918327018608    31.42191709   278.59442702
 Q    227 110  64     1.617345050027    56.13072766   268.47122290
 Q     77  63  62     3.759985196660    80.01456082   275.75904976
 Q    230  77  63     3.033113465647   173.04873576   267.32236005
 Q    230  77  63     1.621424667024   150.89954557   258.57635785
 Q     67  65  23     5.523272199520   146.57814506   139.09436514
 Q    233  67  65     2.870269435932   122.98377580    71.58370010
 Q    233  67  65     1.577553517884   136.89769154    44.78357959
 Q    158 128 118     4.094256411740   178.42320408   103.57368500
 Q    236 158 160     2.879523485106   118.71367202    38.83038225
 Q    236 158 160     1.590291839481   143.31766812    29.18197695
 Q     78  77  63     3.864524596393    78.83279164   248.73805373
 Q    239  78  77     2.974623423754   128.66125177   257.01261034
 Q    240 239  78     1.613808415919    24.30738434   185.12427744
 Q     49  47  28     3.702175582528   141.36812606   231.10629956
 Q    242  49  47     3.133699293468    80.68768259   223.57499960
 Q    243 242  49     1.651105967241    19.54509028   330.14755911
 Q    131  79  77     4.517868460602    18.58048412   337.25068604
 Q    245 131  79     3.029520391058    79.52526698    39.90400570
 Q    246 245 131     1.623295648087    23.07988101    50.08381923
 Q     47  28  26     6.214326392762   149.87226359   269.55099222
 Q    248  47  28     2.852485107113    16.59115346   176.81363781
 Q    248  47  28     1.527174666129    40.52434597   178.39819153
 Q    160 159 158     4.454104942245   111.38435996   153.88151372
 Q    251 160 159     2.728021108935   152.43661985   292.59922063
 Q    251 160 159     1.530678168476   136.84247942   332.13730096
 Q    243 242  49     4.258555599173    91.38615414    71.66757023
 Q    254 243 242     2.963618400905   164.16208648   347.23733762
 Q    255 254 243     1.581622880237    23.63313508   166.12233428
 Q    240 239  78     9.109969669262   111.49379918   161.46935701
 Q    257 240 239     3.034525968113   109.43346113   129.25225534
 Q    258 257 240     1.616461616915    23.86024050   218.56568268
 Q     89  58  56     3.644477828831   132.43852382   137.85760307
 Q    260  89  58     2.995677885931   150.56073824   174.73152768
 Q    261 260  89     1.596678804403    21.87213238   215.68370465
 Q    156 155 122     4.447766631887   141.72748197   162.38043256
 Q    263 156 155     3.131077189007    79.59225601   122.23841058
 Q    264 263 156     1.658443293006    19.68828975   344.27531480
 Q    187 185  49     3.838749685750   132.52945433    46.36237268
 Q    266 187 185     3.012261394017   119.10440487   112.36657903
 Q    267 266 187     1.636550838171    23.26642222   193.04078159
 Q     84  83  78     7.909378695285   127.54796375    33.92339681
 Q    269  84  83     2.858675362546    52.37440578   163.72992048
 Q    270 269  84     1.554752007416    24.42592842   348.85131789
 Q    233  67  65     4.173771508603    55.82691273   133.90030629
 Q    272 233  67     3.051483512268    74.33163542    74.68142769
 Q    273 272 233     1.620102673598    20.74813163   289.30450071
 Q    105 104  21     5.300168085148   123.53350946   166.35490324
 Q    275 105 104     3.112603246240    61.10324945    74.45593466
 Q    276 275 105     1.650132405804    20.44318094   254.53958320
 Q    277 276 275     7.793808836695   102.06063850   220.01795426
 Q    278 277 276     3.026513071018   107.17049644   210.89845956
 Q    279 278 277     1.615577700722    23.86001339   156.10087269
 Q    129 128 118     7.393177657300   119.92433754   292.32568322
 Q    281 129 128     3.003178551720    70.30865058    91.76312847
 Q    281 129 128     1.591189802195    78.58103145   114.60294801
 Q    148 146 106     6.650037287260   114.79005002   324.27487863
 Q    284 148 146     2.742317540194    25.95930327   235.86859289
 Q    284 148 146     1.522256216426    53.02764466   224.48895781
 Q    264 263 156     4.495840769091    93.73523874   124.89149332
 Q    287 264 263     3.078224082612    81.56750991   136.61906658
 Q    287 264 263     1.660165009839    68.76550461   155.44309819
 Q    282 281 129     6.848347694293    78.69301371   243.37459879
 Q    290 282 281     2.897265100538    79.15930994    30.29006322
 Q    291 290 282     1.602037551296    25.51477205   202.81907783
 Q    270 269  84     5.533962236670   109.25098504   251.54489876
 Q    293 270 269     2.814804008737   120.42857187   321.36695049
 Q    293 270 269     1.548422729046   122.02921781   352.21636628
 Q    135 134 125     4.493258539125   154.05487984    16.82529053
 Q    296 135 134     2.961870682202    66.13126884   353.34807785
 Q    297 296 135     1.585231321557    25.41105213   113.09213306
 Q    146 106 104     6.806425232431   104.73797258   303.49823419
 Q    299 146 106     2.959880643547    41.60171503   170.72342637
 Q    299 146 106     1.605266458835    18.35287050   174.11375998
 Q    194 119  65     5.822166176107   140.21255556   332.04124227
 Q    302 194 119     2.831690138309    75.54783276   179.64373975
 Q    302 194 119     1.568814170753    98.09569308   193.37907577
 Q    262 261 260     6.468552154769   100.73663013   156.24411999
 Q    305 262 261     3.002286597948    14.78165335   261.19625764
 Q    305 262 261     1.605043984098    37.95252377   266.03032994
 Q     57  56  19     5.823975297414   155.73479113   128.00071524
 Q    308  57  56     3.087028294115   112.49326729    68.29704777
 Q    309 308  57     1.612147947925    19.26391540   222.50333145
 Q    100  98  18     4.342013338113   160.70308065   232.51254223
 Q    311 100  98     3.080543419954    88.70118658   225.41680130
 Q    311 100  98     1.609487635968    68.90307263   233.36554391
 Q    138 137  45     4.953137662442   146.80600464   298.38970158
 Q    314 138 137     2.754855176425   104.34034848   188.93268895
 Q    315 314 138     1.542762045815    26.87536987   101.78160563
 Q    185  49  47     5.539509035330    76.69216421   359.72362640
 Q    317 185  49     2.884913129640   130.97534457    35.13930753
 Q    318 317 185     1.548883912297    24.44635676    64.93446541
 Q    268 267 266     3.473242607090    95.19776769   260.81170487
 Q    320 268 267     2.827967424974   129.79668474   215.32739317
 Q    321 320 268     1.537196675339    26.10966018   199.23971001
 Q    225 224 165     6.010814556028    92.62205993   153.82284846
 Q    323 225 224     2.732206797793    91.69961885   345.34533927
 Q    324 323 225     1.512017104452    26.73150161   257.58458187
 Q    124 123 122     3.991305594154   103.08868389   242.53760919
 Q    326 124 123     2.852234713406   148.56824698   307.31289872
 Q    327 326 124     1.560483620186    24.83570032   216.38138330
 Q    296 135 134     4.375399594842    88.88009505   149.16898641
 Q    329 296 135     2.812709919910    66.17477733   174.12591296
 Q    329 296 135     1.544612713202    48.44415710   149.32531369
 Q    227 110  64     4.392993468757    81.58084994    70.94737663
 Q    332 227 110     2.740233217027    80.15627366   181.11420731
 Q    333 332 227     1.527525377964    28.28346975    29.09167594
 Q     53  46  44     3.524073249506    75.17221175   245.81348097
 Q    335  53  46     2.906494630257   168.00288367   235.32353638
 Q    336 335  53     1.583202585298    25.64884110   236.90501541
 Q    214 212 140     5.706190699421   100.44209455   103.62046178
 Q    338 214 212     2.882622213469   136.78501284   215.78544990
 Q    338 214 212     1.594104687669   115.87931011   194.86165219
 Q     51  50  13     4.201316388474   147.94785221   203.79895034
 Q    341  51  50     3.072882963286    71.05023784   113.54793544
 Q    341  51  50     1.655857361142    57.35033316   132.82507939
 Q    314 138 137     4.335428789701    92.96934315    17.72698167
 Q    344 314 138     2.882869967850    96.50488798   326.84975585
 Q    345 344 314     1.574948142831    24.47336722   309.30685230
 Q    157 156 155     3.864016328224    82.91572917   120.40825541
 Q    347 157 156     2.997703723984   125.69161004   254.43438853
 Q    348 347 157     1.591862941815    23.13677245   149.10691005
 Q    204 203  51     5.106213457276   168.78535596   201.25853699
 Q    350 204 205     2.768755124165    62.26748078   157.39463266
 Q    350 204 205     1.544034617926    36.77611116   167.78152934
 Q    271 270 269     4.271533542177   127.79475279   118.92237480
 Q    353 271 270     2.942455905539   143.40780421   216.08896776
 Q    354 353 271     1.602260443478    23.44752248   248.56592646
 Q    128 118 116     4.363303575807    93.07959393    58.53286712
 Q    356 128 118     2.938751990282    91.22237292   359.62009947
 Q    357 356 128     1.582525761932    24.12126936   304.18173964
 Q    312 311 100     6.143760939088    90.36540827   146.66127717
 Q    359 312 311     3.005199333495    88.76316803   328.78950828
 Q    360 359 312     1.632837109264    23.16653714   141.19768317
 Q    194 119  65     4.028708204160    45.75468209    15.87607617
 Q    362 194 119     2.691715716219   101.48239885   174.33837414
 Q    362 194 119     1.514966463757    73.42357820   169.77382273
 Q    332 227 110     4.412864579244   150.14051291    79.87179945
 Q    365 332 227     2.845779487642    65.89890495   319.34092962
 Q    366 365 332     1.553832987381    25.87627734   307.28263751
 Q    193 192 191     3.859762737275   116.61342031   216.35967150
 Q    368 193 192     2.897696465850   146.61304823    12.11622517
 Q    369 368 193     1.591189802195    25.67202704   244.56973668
 Q    159 158 128     5.554155543707   119.64848151   231.33469365
 Q    371 159 158     2.830933372858    58.68552031   319.10844553
 Q    371 159 158     1.542877777561    82.48844035   329.11709459
 Q    315 314 138     4.985833892688   108.23886396   327.42247448
 Q    374 315 314     2.832509739386    66.36446584   147.70803376
 Q    375 374 315     1.553258323732    26.07746728    32.57655116
 Q    292 291 290     7.466690338660   143.40056695   181.08315306
 Q    377 292 291     2.969035804758    80.29408165   133.77883159
 Q    377 292 291     1.621865092040    80.79963634   109.25195094
 Q    195 194 119     5.510552870715   129.14558784   331.08579375
 Q    380 195 194     2.872072896523   137.68092407   256.78968022
 Q    380 195 194     1.571656948736   128.82831058   289.64833786
 Q    125  93  92     6.014971864856    79.41092223   329.64596588
 Q    383 125  93     2.782521469032    70.92196151   170.94891263
 Q    384 383 125     1.517086452072    25.49306878   305.39954353
 Q    350 204 205     4.658625289461   167.48805158   326.31202557
 Q    386 350 352     2.862732392318    88.08342742    98.18195710
 Q    386 350 352     1.577440330187    63.56241164    90.37130429
 Q    107  24  23     3.756041645237   103.27027970   336.03537822
 Q    389 107  24     3.003059639857   167.80171972   303.28688540
 Q    390 389 107     1.604042465932    20.81113421   150.05763689
 Q    316 315 314     4.210571055099   117.39922879   236.67859935
 Q    392 316 315     2.941788331048   141.56751383   129.33470248
 Q    393 392 316     1.584893379185    22.91235879   284.33304788
 Q    259 258 257     4.257800826071    80.26478193    79.34869096
 Q    395 259 258     2.786625296077   168.28498351    82.52264500
 Q    395 259 258     1.542414798473   157.97349958   181.82046145
 Q    125  93  92     5.846984893298    91.87209410   271.17203665
 Q    398 125  93     3.070964863363   167.69243958    69.09278588
 Q    398 125  93     1.635459440358   158.25331506   359.14830157
 Q    174 173  40     4.570872135280   165.95420032   185.07495327
 Q    401 174 175     2.822911836708    79.50747451   258.17355889
 Q    401 174 175     1.572111316178    56.85922001   243.05498708
 Q    290 282 281     4.018945927394    63.30183126   237.66084888
 Q    404 290 282     2.920589927998    86.94976995   299.91080734
 Q    404 290 282     1.580493552795    74.23715018   279.37796114
 Q    118 116  37     4.516840782966   121.58540092   117.83058443
 Q    407 118 116     2.828472486803   118.62814901    29.45833257
 Q    407 118 116     1.535918437719   131.82093150   359.17019180
 Q    207 206 140     4.448649722604    77.06205444    76.21838060
 Q    410 207 206     3.020252983032   102.28251591   142.28033009
 Q    410 207 206     1.610374894930    86.12424679   159.03742737
 Q     80  20  14     3.385406263008   109.45501070    94.32908521
 Q    413  80  20     2.903421380270   149.91219510    47.42893944
 Q    414 413  80     1.609820415385    26.38542803   157.02122772
 Q    278 277 276     4.428334402338    54.66129304   118.36015661
 Q    416 278 277     2.937111061104    80.58668215   343.31553564
 Q    416 278 277     1.544612713202    66.20508798   320.33697418
 Q    229 227 110     3.682639409917   113.90276084   171.90309863
 Q    419 229 227     2.853173576502   150.66399458   220.43300184
 Q    420 419 229     1.550381810423    25.04933314   163.02087509
 Q    369 368 193     4.927512983691   131.05002286    29.66112014
 Q    422 369 368     2.992278550962    54.89196978   184.08021946
 Q    422 369 368     1.604598942086    45.39398841   155.22919165
 Q    229 227 110     4.469871451403    82.88348409    99.16502627
 Q    425 229 227     2.743359107924   115.41857820   241.24042427
 Q    425 229 227     1.507996718706   141.49954178   228.95821670
 Q    237 236 158     4.659430096462   145.88840077    77.49680079
 Q    428 237 236     2.795325924261    72.51407001   244.87884262
 Q    428 237 236     1.545075033689    48.04010565   236.04676774
 Q    134 125  93     3.818462757234    67.23209547   166.52699178
 Q    431 134 125     2.956319357133    67.62768788   343.15862282
 Q    432 431 134     1.633820976657    25.34261105    75.54910811
 Q    145 143  42     3.939886386531    91.40289476   209.92272460
 Q    434 145 143     2.704950053913   130.43035085     5.08707467
 Q    434 145 143     1.564140830113   161.05429714   355.32816482
 Q    257 240 239     4.424098710233    34.30207430   275.43671746
 Q    437 257 240     2.709237294104    56.24830949    31.47182441
 Q    437 257 240     1.524366066665    42.56490472   359.63434710
 Q    418 416 278     3.985261719172   146.33622677   316.37631521
 Q    440 418 416     2.945609664113   133.83488395   191.63828112
 Q    441 440 418     1.602037551296    25.76258035   185.38921169
 Q     70  68  60     3.987411702048    84.32436885    64.93953792
 Q    443  70  68     3.013683669789   114.29505412   145.06920250
 Q    444 443  70     1.621424667024    22.30102369    49.88931345
 Q    181 180 179     3.625369528991    90.34684656   223.87740660
 Q    446 181 180     2.906371762652   140.58460271    10.97181447
 Q    446 181 180     1.609154787730   166.35238735    15.49816782
 Q    429 428 237     4.463755537626   117.72956650   224.96745642
 Q    449 429 428     2.929319333060    88.79190042   175.41310808
 Q    449 429 428     1.584329981713    73.24812151   193.26165531
 Q    358 357 356     3.584905608601   104.07689913   210.56961294
 Q    452 358 357     2.866285369557   139.44521079    73.08036682
 Q    453 452 358     1.538357787881    24.38501929   165.46267901
 Q     46  44  22     4.242466736117   133.22092272   291.28452692
 Q    455  46  44     2.750574124613    92.79425809   128.15417056
 Q    456 455  46     1.514377051424    27.52534136    25.66423665
 Q    179  21  20     3.992781594323   103.14217055     6.47344140
 Q    458 179  21     3.231707952947    87.83980622   336.01890545
 Q    459 458 179     1.704528782712    20.75954000   321.84046061
 Q    143  42  41     5.738547875924   132.02036451   203.73784364
 Q    461 143  42     2.858300577181    55.33633837   356.63921441
 Q    461 143  42     1.569951899651    29.87476748   352.19229936
 Q    463 461 143     4.451217717607    80.23214908   303.81141615
 Q    464 463 461     2.810677798326   125.09031176   244.16541827
 Q    465 464 463     1.544843890740    26.72625243   144.21135770
 Q    442 441 440     6.488148402326   111.29976391   122.14778081
 Q    467 442 441     2.861235081981    18.17574123    46.51825277
 Q    467 442 441     1.563912505050    41.40551470    30.80122162
 Q    154 153 152     3.960453028374    89.52462109   105.83732416
 Q    470 154 153     2.991860822489   141.12522492   119.15816467
 Q    470 154 153     1.580493552795   148.79947366    77.77716195
 Q    225 224 165     3.832045904715    89.13142567    71.85909439
 Q    473 225 224     3.115871312845   101.72910814    82.42607530
 Q    474 473 225     1.641996945863    20.54183618   188.17236320
 Q    211 210 209     3.768997069708    91.14465040   230.90201798
 Q    476 211 210     2.971981128432   133.08423160     7.25129068
 Q    476 211 210     1.581735768633   155.06539347     1.02471430
 Q    218  56  19     4.810531624853    52.13111230   194.44627014
 Q    479 218  56     2.820317335318    60.48302762    35.00165008
 Q    479 218  56     1.563912505050    49.97786182    63.94812736
 Q    301 299 146     3.521691108407   112.17853502   357.61197158
 Q    482 301 299     2.924255788519   165.77486589     5.37237750
 Q    483 482 301     1.584893379185    23.77391997   206.64157402
 Q     93  92  61     4.195021768253   148.13761235   272.76791425
 Q    485  93  92     2.844022136108    77.48441953   232.68275556
 Q    485  93  92     1.562427578844    60.60775607   210.27172440
 Q    308  57  56     3.936168442396    52.84114266   279.62938332
 Q    488 308  57     2.789187121758    89.66453746   298.70155277
 Q    489 488 308     1.535685916570    27.67797912    40.30767362
 Q    428 237 236     5.291536872250   140.62026359   154.39427296
 Q    491 428 237     2.856300891355   136.37655813    89.18885545
 Q    492 491 428     1.524600314237    24.67477502   297.86993956
 Q    176 120 119     5.822442180098    81.19109023    14.05725281
 Q    494 176 120     2.932060972578    67.53175514    97.50312229
 Q    495 494 176     1.555670484535    22.84575991   291.62101899
 Q     35  11  10     3.870065003907    96.52735328   164.66139557
 Q    497  35  11     2.841572585333   144.11212664   256.28170201
 Q    497  35  11     1.586582371224   152.67745941   203.06290628
 Q    373 371 159     5.822012834903   132.05425393   109.23044368
 Q    500 373 371     3.054875415109    34.20279697   325.46587108
 Q    500 373 371     1.615025007434    56.77260217   311.66106124
 Q    455  46  44     5.669241392285   162.21362918    42.58818682
 Q    503 455  46     2.864104239150    52.82618838   338.62234232
 Q    503 455  46     1.592423674138    41.24276046    13.34318313
 Q    247 246 245     3.792139381624   109.82781172   110.43787814
 Q    506 247 246     2.783804564862   143.25258928   156.95388236
 Q    507 506 247     1.565053797259    28.09208812   226.09360700
 Q    439 437 257     4.066425437642   110.04268636   276.66172613
 Q    509 439 437     2.925659817181   124.93985271   318.79876717
 Q    510 509 439     1.605043984098    25.39503238   167.21327728
 Q    302 194 119     4.503419984841    88.87621389   334.33436879
 Q    512 302 194     3.044101872210    60.11087670    46.42913786
 Q    512 302 194     1.630867593841    50.17427848    69.89503557
 Q    312 311 100     5.036075828550   145.51471201   166.57690342
 Q    515 312 311     2.735211305232    74.67446861   214.04157723
 Q    516 515 312     1.518968402185    26.66479187   312.97051260
 Q    271 270 269     3.838796198853   115.70071697   223.65831494
 Q    518 271 270     2.813471587095   145.74186780    74.85284023
 Q    519 518 271     1.562541854038    27.04870721   218.66569512
 Q    192 191 188     4.148325500700   144.14409561   150.43169274
 Q    521 192 191     3.110307815805    72.65085321   334.89415098
 Q    522 521 192     1.638186571551    21.40533347   317.89269852
 Q     83  78  77     4.399694783364   120.60627268   100.05344460
 Q    524  83  78     2.898189376160   103.74997500    15.63058309
 Q    525 524  83     1.568017269342    24.63909713   167.53327171
 Q    207 206 140     5.983661965019   163.64541063   167.00210117
 Q    527 207 206     2.878158987718    91.33193573   278.41573724
 Q    528 527 207     1.601814628098    27.26252076   177.30233385
 Q    382 380 195     3.569832217873    95.52620890    17.38557413
 Q    530 382 380     2.794048119329   138.87299570   346.40931608
 Q    531 530 382     1.543109215015    25.97379493   165.91120260
 Q    186 185  49     4.432243778052   171.03085001   268.21336871
 Q    533 186 187     2.937354219567    66.13659360   121.78857326
 Q    534 533 186     1.593880654966    23.10205467    32.00766699
 Q    378 377 292     5.393206875428    96.93613617   203.82978008
 Q    536 378 377     2.851483400359   119.32433922   183.23394194
 Q    537 536 378     1.562313295292    25.37992151    42.55924716
 Q    202 201 200     4.411650552816   101.99512439    97.07257860
 Q    539 202 201     2.843708209054   142.60686344   149.21325988
 Q    540 539 202     1.565852206856    25.33408849   118.11504095
 Q    478 476 211     3.794069379386    86.28111587   293.28290437
 Q    542 478 476     2.922545625833   114.10430225   349.29687608
 Q    542 478 476     1.594664631726   138.96058565   346.15934775
 Q    220 218  56     4.284847228434    80.36143977   302.34688709
 Q    545 220 218     2.932060972578   155.55296926   319.06275766
 Q    546 545 220     1.565852206856    23.22207869   344.95838181
 Q    175 174 173     3.938390562746    83.76896874   193.14958416
 Q    548 175 174     3.089341021660   127.68845067   169.34450196
 Q    548 175 174     1.618669295650   150.13500462   170.55510531
 Q    259 258 257     6.610963198399   131.33959186   160.43998665
 Q    551 259 258     2.965666138781    22.53532152    24.21058317
 Q    552 551 259     1.621754996999    23.91428722   105.61043101
 Q    455  46  44     4.650300794585   104.80494941   257.78401362
 Q    554 455  46     2.862233375904    89.43429612    54.58418912
 Q    555 554 455     1.551878262755    25.03300588    24.75833051
 Q    150 149 151     3.791809771635   118.11950033   152.19562374
 Q    557 150 149     2.944639636618   129.39317360    34.90086690
 Q    557 150 149     1.601145672284   140.85875269     2.01140061
 Q    521 192 191     3.583809688011    81.75248251   153.87549555
 Q    560 521 192     2.914469913880    80.05566299   188.68102649
 Q    561 560 521     1.567561715215    24.21235496    42.42783936
 Q    314 138 137     3.903050805652   167.42274984    40.07787831
 Q    563 314 316     3.005258747683   107.43029960   178.17215870
 Q    563 314 316     1.618228000850   102.11837093   201.59535584
 Q    397 395 259     4.488925004100   116.29829544     4.57291882
 Q    566 397 395     2.954809042766    91.78197088    87.30942825
 Q    567 566 397     1.579928586360    23.07381107   221.34994366
 Q     39  38  30     4.296748564443   144.81143025    84.95190520
 Q    569  39  38     2.891898476521    78.13704175   179.78308259
 Q    570 569  39     1.547730696507    24.13609840    56.55134038
 Q    467 442 441     3.978221367895    98.96475003   312.29123029
 Q    572 467 442     2.618549529804   116.32223991   188.00124018
 Q    572 467 442     1.478340858892   146.26611205   179.50604951
 Q    384 383 125     4.343945652653   105.27997029   192.68864445
 Q    575 384 383     2.914224845987    75.58986043    64.82773124
 Q    575 384 383     1.587932271387    93.79955155    80.51721363
 Q    226 225 224     4.494966949637    96.48549122    92.86766820
 Q    578 226 225     2.975103588958   171.55341228   335.04594014
 Q    579 578 226     1.603151702311    23.69639011   237.82139921
 Q    159 158 128     3.980599439248   106.15247944    87.31628891
 Q    581 159 158     2.980140652699    83.53212394   196.79600333
 Q    582 581 159     1.606156049626    23.19862028    45.24771122
 Q     86  48  47     4.041496451657    77.38526805   133.78403900
 Q    584  86  48     2.778218780271   134.59709772   205.63347809
 Q    585 584  86     1.504915059061    26.05611518    87.62041503
 Q    343 341  51     4.035085269021    84.15623241   139.87446773
 Q    587 343 341     3.029579328277   128.89638583   134.06426812
 Q    588 587 343     1.619551524518    22.67251728   197.70929652
 Q     82  80  20     4.464955396672   140.72856387   218.49511758
 Q    590  82  80     2.774424320174    66.47878523   194.21269187
 Q    591 590  82     1.541372587071    27.65638595   325.25229344
 Q    297 296 135     4.337899166617   103.37211737   272.51883207
 Q    593 297 296     2.963558151901    81.08949609   152.78439713
 Q    593 297 296     1.602149001263    57.04806189   146.20831562
 Q    190 188 114     3.868634492091    91.81495581   188.37441696
 Q    596 190 188     2.914531177633   130.90302074   250.09824521
 Q    597 596 190     1.569383138302    25.31031916   170.02608552
 Q    554 455  46     5.216910640106   124.93393197   266.80342383
 Q    599 554 455     3.072127491126    68.37460683    68.24488976
 Q    600 599 554     1.619992458783    22.56083455    27.74382906
 Q    304 302 194     3.959776709951   119.85595936   110.81703147
 Q    602 304 302     3.072127491126   145.11553022   152.06945066
 Q    602 304 302     1.646557755635   161.47664694   119.63639829
 Q    295 293 270     3.770039158173   120.17624048    49.09755860
 Q    605 295 293     2.859487228988   148.51592681   234.35675038
 Q    605 295 293     1.550727273749   168.64741612   286.69781752
 Q    158 128 118     5.129936479317    31.14447125   125.62041488
 Q    608 158 128     2.945367187190    75.86872855   290.13597962
 Q    608 158 128     1.624944724718    90.39027459   269.27231485
 Q    166 164  59     3.784409547861   123.89622443    22.84270991
 Q    611 166 164     2.975103588958   149.90770223   320.30670314
 Q    611 166 164     1.604710214160   172.62202830   307.87594195
 Q    375 374 315     4.460754478026   120.43479437   195.35649599
 Q    614 375 374     3.097767824593    70.71786789    86.20973659
 Q    614 375 374     1.627689473009    58.46856594   104.75935707
 Q    479 218  56     3.999840957435   121.64365565   172.91140686
 Q    617 479 218     3.034702484695    71.09323846   167.16903924
 Q    617 479 218     1.629553261114    68.24142328   143.01997721

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
Atom 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
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
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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
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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
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Atom 374Q    basis set group =>   4
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Atom 377Q    basis set group =>   4
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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
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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
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Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
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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
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Atom 431Q    basis set group =>   4
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Atom 433Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
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Atom 446Q    basis set group =>   4
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Atom 482Q    basis set group =>   4
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Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4

-------------------------------------
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 final029.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    619
Number of basis functions                   ...   3172
Number of shells                            ...   1268
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            ...   2818
   # of shells in Aux-J                     ...    990
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1268
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 1028
Organizing shell pair data                  ... done (  4.2 sec)
Shell pair information
Total number of shell pairs                 ...    804546
Shell pairs after pre-screening             ...    302092
Total number of primitive shell pairs       ...   1132114
Primitive shell pairs kept                  ...    357436
          la=0 lb=0:  80112 shell pairs
          la=1 lb=0:  87610 shell pairs
          la=1 lb=1:  23862 shell pairs
          la=2 lb=0:  44778 shell pairs
          la=2 lb=1:  25418 shell pairs
          la=2 lb=2:   6529 shell pairs
          la=3 lb=0:  17386 shell pairs
          la=3 lb=1:  10167 shell pairs
          la=3 lb=2:   5176 shell pairs
          la=3 lb=3:   1054 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6600.852111323803 Eh

SHARK setup successfully completed in  11.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 430.8 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       .... 2818
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final029.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  390
 Basis Dimension        Dim             .... 2932
 Nuclear Repulsion      ENuc            ....   6600.8521113238 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                        ... 7.815e-07
Time for diagonalization                   ...    1.357 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.502 sec
Total time needed                          ...    2.901 sec

Time for model grid setup =    2.270 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   3.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    389.952338606
     EX              =   -338.620659005
     EC              =    -13.314696108
     EX+EC           =   -351.935355113
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.5 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.3 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                  ...   501618
Total number of batches                      ...     8033
Average number of points per batch           ...       62
Average number of grid points per atom       ...      810
Time for grid setup =    7.841 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                  ...    63707
Total number of batches                      ...     1232
Average number of points per batch           ...       51
Average number of grid points per atom       ...      103
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                  ...   138753
Total number of batches                      ...     2359
Average number of points per batch           ...       58
Average number of grid points per atom       ...      224
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                  ...   296304
Total number of batches                      ...     4805
Average number of points per batch           ...       61
Average number of grid points per atom       ...      479
UseSFitting                                  ... on

Time for X-Grid setup             =   15.566 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.229 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -3066.0322681235   0.000000000000 3.23745937  0.00247238  0.3963913 0.7000
  1  -3067.7835454495  -1.751277326046 2.24907883  0.00176633  0.1539230 0.7000
                               ***Turning on DIIS***
  2  -3068.3380009423  -0.554455492843 0.70921936  0.00089235  0.0329747 0.0000
  3  -3069.3424258379  -1.004424895522 2.27509422  0.00168316  0.0904399 0.0000
  4  -3069.5303035532  -0.187877715327 0.54228063  0.00040821  0.0165059 0.0000
  5  -3069.5367382305  -0.006434677357 0.11678310  0.00009429  0.0043527 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  -3069.53714225  -0.0004040187  0.000161  0.000161  0.046716  0.000038
               *** Restarting incremental Fock matrix formation ***
  7  -3069.53720007  -0.0000578216  0.000068  0.000224  0.157840  0.000128
  8  -3069.53720270  -0.0000026283  0.000085  0.000099  0.022041  0.000025
  9  -3069.53720986  -0.0000071653  0.000016  0.000042  0.024657  0.000022
 10  -3069.53721000  -0.0000001368  0.000016  0.000013  0.014009  0.000011
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -68.816459072 Eh
New exchange energy                            =    -68.816353431 Eh
Exchange energy change after final integration =      0.000105642 Eh
Total energy after final integration           =  -3069.537104658 Eh
Final COS-X integration done in                =   112.176 sec

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

Total Energy       :        -3069.53710466 Eh          -83526.35102 eV

Components:
Nuclear Repulsion  :         6600.85211132 Eh          179618.31757 eV
Electronic Energy  :        -9670.38921598 Eh         -263144.66858 eV
One Electron Energy:       -17491.54368497 Eh         -475969.10147 eV
Two Electron Energy:         7821.15446899 Eh          212824.43289 eV
Max COSX asymmetry :            0.00002806 Eh               0.00076 eV

Virial components:
Potential Energy   :        -5960.88726156 Eh         -162203.98868 eV
Kinetic Energy     :         2891.35015690 Eh           78677.63766 eV
Virial Ratio       :            2.06162759


DFT components:
N(Alpha)           :      195.000244286707 electrons
N(Beta)            :      195.000244286707 electrons
N(Total)           :      390.000488573413 electrons
E(X)               :     -274.120271900048 Eh       
E(C)               :      -15.802715584869 Eh       
E(XC)              :     -289.922987484917 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.9875e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.2172e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0870e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4638e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    8.6525e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final029.orca.gbw) ****
             **** DENSITY final029.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final029.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final029.orca.gbw) ****
             **** DENSITY final029.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.197609      -522.3935 
   1   2.0000     -19.195338      -522.3317 
   2   2.0000     -19.181897      -521.9660 
   3   2.0000     -19.172759      -521.7173 
   4   2.0000     -19.171129      -521.6730 
   5   2.0000     -19.170656      -521.6601 
   6   2.0000     -19.167574      -521.5762 
   7   2.0000     -19.164863      -521.5024 
   8   2.0000     -19.161506      -521.4111 
   9   2.0000     -19.161340      -521.4066 
  10   2.0000     -19.160997      -521.3972 
  11   2.0000     -19.160838      -521.3929 
  12   2.0000     -19.160408      -521.3812 
  13   2.0000     -19.159493      -521.3563 
  14   2.0000     -19.158441      -521.3277 
  15   2.0000     -19.157719      -521.3080 
  16   2.0000     -19.156076      -521.2633 
  17   2.0000     -19.155599      -521.2503 
  18   2.0000     -19.152879      -521.1763 
  19   2.0000     -19.152736      -521.1724 
  20   2.0000     -19.149360      -521.0806 
  21   2.0000     -19.148377      -521.0538 
  22   2.0000     -19.146723      -521.0088 
  23   2.0000     -19.143318      -520.9162 
  24   2.0000     -19.143242      -520.9141 
  25   2.0000     -19.141631      -520.8702 
  26   2.0000     -19.139799      -520.8204 
  27   2.0000     -19.138826      -520.7939 
  28   2.0000     -19.138607      -520.7880 
  29   2.0000     -19.136070      -520.7189 
  30   2.0000     -19.133966      -520.6617 
  31   2.0000     -19.130489      -520.5671 
  32   2.0000     -19.125901      -520.4422 
  33   2.0000     -19.123372      -520.3734 
  34   2.0000     -19.117010      -520.2003 
  35   2.0000     -19.114785      -520.1397 
  36   2.0000     -10.240067      -278.6464 
  37   2.0000     -10.239578      -278.6331 
  38   2.0000     -10.204147      -277.6690 
  39   2.0000     -10.199396      -277.5397 
  40   2.0000      -1.088360       -29.6158 
  41   2.0000      -1.070897       -29.1406 
  42   2.0000      -1.068249       -29.0685 
  43   2.0000      -1.062876       -28.9223 
  44   2.0000      -1.058648       -28.8073 
  45   2.0000      -1.055197       -28.7134 
  46   2.0000      -1.054934       -28.7062 
  47   2.0000      -1.054784       -28.7021 
  48   2.0000      -1.050002       -28.5720 
  49   2.0000      -1.049087       -28.5471 
  50   2.0000      -1.048446       -28.5297 
  51   2.0000      -1.045654       -28.4537 
  52   2.0000      -1.045241       -28.4425 
  53   2.0000      -1.044205       -28.4143 
  54   2.0000      -1.043820       -28.4038 
  55   2.0000      -1.043640       -28.3989 
  56   2.0000      -1.040421       -28.3113 
  57   2.0000      -1.038084       -28.2477 
  58   2.0000      -1.035609       -28.1804 
  59   2.0000      -1.032603       -28.0985 
  60   2.0000      -1.031708       -28.0742 
  61   2.0000      -1.028604       -27.9897 
  62   2.0000      -1.027924       -27.9712 
  63   2.0000      -1.025743       -27.9119 
  64   2.0000      -1.025059       -27.8933 
  65   2.0000      -1.024582       -27.8803 
  66   2.0000      -1.022376       -27.8203 
  67   2.0000      -1.021014       -27.7832 
  68   2.0000      -1.020317       -27.7642 
  69   2.0000      -1.008202       -27.4346 
  70   2.0000      -1.007348       -27.4113 
  71   2.0000      -1.007131       -27.4054 
  72   2.0000      -0.997510       -27.1436 
  73   2.0000      -0.995222       -27.0814 
  74   2.0000      -0.992216       -26.9996 
  75   2.0000      -0.989826       -26.9345 
  76   2.0000      -0.797181       -21.6924 
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 998   0.0000       1.460732        39.7485 
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 1083   0.0000       1.670015        45.4434 
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 1089   0.0000       1.688546        45.9477 
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 1091   0.0000       1.694853        46.1193 
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 1406   0.0000       2.304319        62.7037 
 1407   0.0000       2.305521        62.7364 
 1408   0.0000       2.308106        62.8068 
 1409   0.0000       2.309071        62.8330 
 1410   0.0000       2.311008        62.8857 
 1411   0.0000       2.311953        62.9114 
 1412   0.0000       2.314256        62.9741 
 1413   0.0000       2.315232        63.0007 
 1414   0.0000       2.318183        63.0810 
 1415   0.0000       2.319401        63.1141 
 1416   0.0000       2.322426        63.1964 
 1417   0.0000       2.323414        63.2233 
 1418   0.0000       2.325316        63.2751 
 1419   0.0000       2.326119        63.2969 
 1420   0.0000       2.327921        63.3459 
 1421   0.0000       2.329738        63.3954 
 1422   0.0000       2.330510        63.4164 
 1423   0.0000       2.332603        63.4734 
 1424   0.0000       2.335005        63.5387 
 1425   0.0000       2.337424        63.6045 
 1426   0.0000       2.339508        63.6612 
 1427   0.0000       2.342274        63.7365 
 1428   0.0000       2.342597        63.7453 
 1429   0.0000       2.345247        63.8174 
 1430   0.0000       2.349085        63.9219 
 1431   0.0000       2.349294        63.9275 
 1432   0.0000       2.352251        64.0080 
 1433   0.0000       2.354162        64.0600 
 1434   0.0000       2.356636        64.1273 
 1435   0.0000       2.358796        64.1861 
 1436   0.0000       2.359548        64.2066 
 1437   0.0000       2.362177        64.2781 
 1438   0.0000       2.364740        64.3479 
 1439   0.0000       2.365669        64.3731 
 1440   0.0000       2.367536        64.4239 
 1441   0.0000       2.368591        64.4526 
 1442   0.0000       2.371511        64.5321 
 1443   0.0000       2.371898        64.5426 
 1444   0.0000       2.375420        64.6385 
 1445   0.0000       2.378047        64.7100 
 1446   0.0000       2.379127        64.7393 
 1447   0.0000       2.381259        64.7974 
 1448   0.0000       2.385435        64.9110 
 1449   0.0000       2.387891        64.9778 
 1450   0.0000       2.390557        65.0504 
 1451   0.0000       2.392108        65.0926 
 1452   0.0000       2.394327        65.1529 
 1453   0.0000       2.394578        65.1598 
 1454   0.0000       2.399524        65.2944 
 1455   0.0000       2.400993        65.3343 
 1456   0.0000       2.404000        65.4162 
 1457   0.0000       2.405660        65.4613 
 1458   0.0000       2.406953        65.4965 
 1459   0.0000       2.408737        65.5451 
 1460   0.0000       2.413572        65.6766 
 1461   0.0000       2.414396        65.6991 
 1462   0.0000       2.417109        65.7729 
 1463   0.0000       2.421507        65.8926 
 1464   0.0000       2.424485        65.9736 
 1465   0.0000       2.427164        66.0465 
 1466   0.0000       2.427887        66.0662 
 1467   0.0000       2.429396        66.1072 
 1468   0.0000       2.434530        66.2469 
 1469   0.0000       2.435668        66.2779 
 1470   0.0000       2.437084        66.3164 
 1471   0.0000       2.438890        66.3656 
 1472   0.0000       2.440419        66.4072 
 1473   0.0000       2.443051        66.4788 
 1474   0.0000       2.447160        66.5906 
 1475   0.0000       2.451726        66.7148 
 1476   0.0000       2.453441        66.7615 
 1477   0.0000       2.455880        66.8279 
 1478   0.0000       2.459538        66.9274 
 1479   0.0000       2.461104        66.9700 
 1480   0.0000       2.465124        67.0794 
 1481   0.0000       2.468097        67.1603 
 1482   0.0000       2.469867        67.2085 
 1483   0.0000       2.472475        67.2795 
 1484   0.0000       2.473209        67.2994 
 1485   0.0000       2.476431        67.3871 
 1486   0.0000       2.477879        67.4265 
 1487   0.0000       2.481760        67.5321 
 1488   0.0000       2.484369        67.6031 
 1489   0.0000       2.487283        67.6824 
 1490   0.0000       2.491101        67.7863 
 1491   0.0000       2.495075        67.8945 
 1492   0.0000       2.498086        67.9764 
 1493   0.0000       2.500764        68.0492 
 1494   0.0000       2.502084        68.0852 
 1495   0.0000       2.503176        68.1149 
 1496   0.0000       2.506430        68.2034 
 1497   0.0000       2.508321        68.2549 
 1498   0.0000       2.511426        68.3394 
 1499   0.0000       2.512905        68.3796 
 1500   0.0000       2.516044        68.4650 
 1501   0.0000       2.518752        68.5387 
 1502   0.0000       2.523028        68.6551 
 1503   0.0000       2.524235        68.6879 
 1504   0.0000       2.526749        68.7563 
 1505   0.0000       2.528967        68.8167 
 1506   0.0000       2.537970        69.0617 
 1507   0.0000       2.539903        69.1143 
 1508   0.0000       2.541620        69.1610 
 1509   0.0000       2.541894        69.1685 
 1510   0.0000       2.547782        69.3287 
 1511   0.0000       2.549638        69.3792 
 1512   0.0000       2.552714        69.4629 
 1513   0.0000       2.553914        69.4955 
 1514   0.0000       2.559166        69.6384 
 1515   0.0000       2.562874        69.7394 
 1516   0.0000       2.564340        69.7792 
 1517   0.0000       2.566965        69.8507 
 1518   0.0000       2.569031        69.9069 
 1519   0.0000       2.573067        70.0167 
 1520   0.0000       2.580179        70.2103 
 1521   0.0000       2.582675        70.2782 
 1522   0.0000       2.584072        70.3162 
 1523   0.0000       2.588886        70.4472 
 1524   0.0000       2.590308        70.4859 
 1525   0.0000       2.598740        70.7153 
 1526   0.0000       2.601387        70.7873 
 1527   0.0000       2.605311        70.8941 
 1528   0.0000       2.608312        70.9758 
 1529   0.0000       2.610982        71.0484 
 1530   0.0000       2.612301        71.0843 
 1531   0.0000       2.619198        71.2720 
 1532   0.0000       2.622556        71.3634 
 1533   0.0000       2.622917        71.3732 
 1534   0.0000       2.623664        71.3935 
 1535   0.0000       2.625963        71.4561 
 1536   0.0000       2.630121        71.5692 
 1537   0.0000       2.633376        71.6578 
 1538   0.0000       2.642476        71.9054 
 1539   0.0000       2.643457        71.9321 
 1540   0.0000       2.647516        72.0426 
 1541   0.0000       2.651833        72.1600 
 1542   0.0000       2.653106        72.1947 
 1543   0.0000       2.658036        72.3288 
 1544   0.0000       2.663560        72.4792 
 1545   0.0000       2.666767        72.5664 
 1546   0.0000       2.672871        72.7325 
 1547   0.0000       2.676093        72.8202 
 1548   0.0000       2.681861        72.9771 
 1549   0.0000       2.685502        73.0762 
 1550   0.0000       2.690490        73.2119 
 1551   0.0000       2.693041        73.2814 
 1552   0.0000       2.701822        73.5203 
 1553   0.0000       2.702998        73.5523 
 1554   0.0000       2.707303        73.6695 
 1555   0.0000       2.707929        73.6865 
 1556   0.0000       2.709823        73.7380 
 1557   0.0000       2.719278        73.9953 
 1558   0.0000       2.721550        74.0571 
 1559   0.0000       2.725565        74.1664 
 1560   0.0000       2.731656        74.3322 
 1561   0.0000       2.735385        74.4336 
 1562   0.0000       2.742038        74.6146 
 1563   0.0000       2.745887        74.7194 
 1564   0.0000       2.752871        74.9094 
 1565   0.0000       2.757581        75.0376 
 1566   0.0000       2.760863        75.1269 
 1567   0.0000       2.765688        75.2582 
 1568   0.0000       2.777767        75.5869 
 1569   0.0000       2.781801        75.6967 
 1570   0.0000       2.782318        75.7107 
 1571   0.0000       2.795329        76.0648 
 1572   0.0000       2.801725        76.2388 
 1573   0.0000       2.803145        76.2775 
 1574   0.0000       2.805874        76.3517 
 1575   0.0000       2.813790        76.5671 
 1576   0.0000       2.821568        76.7788 
 1577   0.0000       2.826890        76.9236 
 1578   0.0000       2.835120        77.1475 
 1579   0.0000       2.849791        77.5467 
 1580   0.0000       2.869963        78.0957 
 1581   0.0000       2.876614        78.2766 
 1582   0.0000       2.895704        78.7961 
 1583   0.0000       2.908249        79.1375 
 1584   0.0000       2.917346        79.3850 
 1585   0.0000       2.928314        79.6835 
 1586   0.0000       2.932832        79.8064 
 1587   0.0000       2.959814        80.5406 
 1588   0.0000       2.983756        81.1921 
 1589   0.0000       2.989894        81.3592 
 1590   0.0000       3.012177        81.9655 
 1591   0.0000       3.019876        82.1750 
 1592   0.0000       3.031997        82.5048 
 1593   0.0000       3.049407        82.9786 
 1594   0.0000       3.065243        83.4095 
 1595   0.0000       3.089404        84.0669 
 1596   0.0000       3.103239        84.4434 
 1597   0.0000       3.128689        85.1360 
 1598   0.0000       3.132622        85.2430 
 1599   0.0000       3.141432        85.4827 
 1600   0.0000       3.152388        85.7808 
 1601   0.0000       3.159680        85.9793 
 1602   0.0000       3.167036        86.1794 
 1603   0.0000       3.172934        86.3399 
 1604   0.0000       3.178163        86.4822 
 1605   0.0000       3.187077        86.7248 
 1606   0.0000       3.198599        87.0383 
 1607   0.0000       3.201015        87.1040 
 1608   0.0000       3.215999        87.5118 
 1609   0.0000       3.225921        87.7818 
 1610   0.0000       3.230363        87.9027 
 1611   0.0000       3.232067        87.9490 
 1612   0.0000       3.238727        88.1303 
 1613   0.0000       3.240222        88.1709 
 1614   0.0000       3.247017        88.3558 
 1615   0.0000       3.260468        88.7218 
 1616   0.0000       3.262035        88.7645 
 1617   0.0000       3.263763        88.8115 
 1618   0.0000       3.270754        89.0017 
 1619   0.0000       3.275264        89.1245 
 1620   0.0000       3.277580        89.1875 
 1621   0.0000       3.283123        89.3383 
 1622   0.0000       3.285240        89.3959 
 1623   0.0000       3.291142        89.5565 
 1624   0.0000       3.296452        89.7010 
 1625   0.0000       3.299091        89.7728 
 1626   0.0000       3.302818        89.8742 
 1627   0.0000       3.308971        90.0417 
 1628   0.0000       3.312107        90.1270 
 1629   0.0000       3.312523        90.1383 
 1630   0.0000       3.321247        90.3757 
 1631   0.0000       3.324250        90.4574 
 1632   0.0000       3.326014        90.5055 
 1633   0.0000       3.328429        90.5712 
 1634   0.0000       3.331865        90.6647 
 1635   0.0000       3.332579        90.6841 
 1636   0.0000       3.337919        90.8294 
 1637   0.0000       3.340687        90.9047 
 1638   0.0000       3.342146        90.9444 
 1639   0.0000       3.345193        91.0273 
 1640   0.0000       3.349162        91.1353 
 1641   0.0000       3.352490        91.2259 
 1642   0.0000       3.354025        91.2676 
 1643   0.0000       3.357883        91.3726 
 1644   0.0000       3.358784        91.3971 
 1645   0.0000       3.366356        91.6032 
 1646   0.0000       3.368042        91.6491 
 1647   0.0000       3.370353        91.7120 
 1648   0.0000       3.374741        91.8314 
 1649   0.0000       3.376028        91.8664 
 1650   0.0000       3.381002        92.0017 
 1651   0.0000       3.382800        92.0507 
 1652   0.0000       3.385938        92.1361 
 1653   0.0000       3.388914        92.2170 
 1654   0.0000       3.392237        92.3075 
 1655   0.0000       3.393950        92.3541 
 1656   0.0000       3.395380        92.3930 
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 1658   0.0000       3.399505        92.5052 
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 1661   0.0000       3.408469        92.7491 
 1662   0.0000       3.409387        92.7741 
 1663   0.0000       3.411777        92.8392 
 1664   0.0000       3.415157        92.9311 
 1665   0.0000       3.416167        92.9586 
 1666   0.0000       3.418723        93.0282 
 1667   0.0000       3.423916        93.1695 
 1668   0.0000       3.428555        93.2957 
 1669   0.0000       3.429472        93.3207 
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 1675   0.0000       3.445983        93.7700 
 1676   0.0000       3.448805        93.8468 
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 1680   0.0000       3.455926        94.0405 
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 1683   0.0000       3.460636        94.1687 
 1684   0.0000       3.466820        94.3370 
 1685   0.0000       3.468991        94.3960 
 1686   0.0000       3.473119        94.5084 
 1687   0.0000       3.474676        94.5507 
 1688   0.0000       3.478342        94.6505 
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 1690   0.0000       3.483401        94.7882 
 1691   0.0000       3.486069        94.8608 
 1692   0.0000       3.486856        94.8822 
 1693   0.0000       3.488502        94.9270 
 1694   0.0000       3.491804        95.0168 
 1695   0.0000       3.493992        95.0764 
 1696   0.0000       3.495858        95.1271 
 1697   0.0000       3.501151        95.2712 
 1698   0.0000       3.502087        95.2966 
 1699   0.0000       3.503416        95.3328 
 1700   0.0000       3.505386        95.3864 
 1701   0.0000       3.507495        95.4438 
 1702   0.0000       3.509491        95.4981 
 1703   0.0000       3.513502        95.6073 
 1704   0.0000       3.517001        95.7025 
 1705   0.0000       3.521586        95.8272 
 1706   0.0000       3.523429        95.8774 
 1707   0.0000       3.526802        95.9692 
 1708   0.0000       3.529874        96.0528 
 1709   0.0000       3.531374        96.0936 
 1710   0.0000       3.535091        96.1947 
 1711   0.0000       3.536313        96.2280 
 1712   0.0000       3.538284        96.2816 
 1713   0.0000       3.541454        96.3679 
 1714   0.0000       3.543949        96.4357 
 1715   0.0000       3.548113        96.5491 
 1716   0.0000       3.548282        96.5537 
 1717   0.0000       3.553515        96.6960 
 1718   0.0000       3.553943        96.7077 
 1719   0.0000       3.555746        96.7568 
 1720   0.0000       3.558482        96.8312 
 1721   0.0000       3.560840        96.8954 
 1722   0.0000       3.562455        96.9393 
 1723   0.0000       3.567567        97.0784 
 1724   0.0000       3.568168        97.0948 
 1725   0.0000       3.575140        97.2845 
 1726   0.0000       3.579141        97.3934 
 1727   0.0000       3.582721        97.4908 
 1728   0.0000       3.585029        97.5536 
 1729   0.0000       3.588126        97.6379 
 1730   0.0000       3.590466        97.7016 
 1731   0.0000       3.593408        97.7816 
 1732   0.0000       3.594196        97.8031 
 1733   0.0000       3.597285        97.8871 
 1734   0.0000       3.599396        97.9446 
 1735   0.0000       3.600019        97.9615 
 1736   0.0000       3.605542        98.1118 
 1737   0.0000       3.606896        98.1486 
 1738   0.0000       3.612001        98.2875 
 1739   0.0000       3.612342        98.2968 
 1740   0.0000       3.616197        98.4017 
 1741   0.0000       3.617152        98.4277 
 1742   0.0000       3.622603        98.5760 
 1743   0.0000       3.625884        98.6653 
 1744   0.0000       3.628165        98.7274 
 1745   0.0000       3.632889        98.8559 
 1746   0.0000       3.634791        98.9077 
 1747   0.0000       3.636852        98.9638 
 1748   0.0000       3.637371        98.9779 
 1749   0.0000       3.640838        99.0722 
 1750   0.0000       3.644100        99.1610 
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 1752   0.0000       3.651365        99.3587 
 1753   0.0000       3.657372        99.5221 
 1754   0.0000       3.660786        99.6150 
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 1756   0.0000       3.665975        99.7563 
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 1758   0.0000       3.670810        99.8878 
 1759   0.0000       3.672636        99.9375 
 1760   0.0000       3.674395        99.9854 
 1761   0.0000       3.677449       100.0685 
 1762   0.0000       3.679312       100.1192 
 1763   0.0000       3.679773       100.1317 
 1764   0.0000       3.681359       100.1749 
 1765   0.0000       3.684453       100.2591 
 1766   0.0000       3.686710       100.3205 
 1767   0.0000       3.688560       100.3708 
 1768   0.0000       3.690526       100.4243 
 1769   0.0000       3.693426       100.5032 
 1770   0.0000       3.697381       100.6108 
 1771   0.0000       3.701091       100.7118 
 1772   0.0000       3.701762       100.7301 
 1773   0.0000       3.702315       100.7451 
 1774   0.0000       3.705071       100.8201 
 1775   0.0000       3.708426       100.9114 
 1776   0.0000       3.711995       101.0085 
 1777   0.0000       3.712524       101.0229 
 1778   0.0000       3.716785       101.1389 
 1779   0.0000       3.719476       101.2121 
 1780   0.0000       3.720504       101.2401 
 1781   0.0000       3.721293       101.2615 
 1782   0.0000       3.722851       101.3039 
 1783   0.0000       3.725647       101.3800 
 1784   0.0000       3.728596       101.4602 
 1785   0.0000       3.730328       101.5074 
 1786   0.0000       3.731402       101.5366 
 1787   0.0000       3.733004       101.5802 
 1788   0.0000       3.735567       101.6499 
 1789   0.0000       3.740186       101.7756 
 1790   0.0000       3.743095       101.8548 
 1791   0.0000       3.745084       101.9089 
 1792   0.0000       3.746822       101.9562 
 1793   0.0000       3.748511       102.0022 
 1794   0.0000       3.754530       102.1660 
 1795   0.0000       3.757076       102.2352 
 1796   0.0000       3.760391       102.3254 
 1797   0.0000       3.762794       102.3908 
 1798   0.0000       3.764891       102.4479 
 1799   0.0000       3.768550       102.5475 
 1800   0.0000       3.769402       102.5707 
 1801   0.0000       3.771147       102.6181 
 1802   0.0000       3.773120       102.6718 
 1803   0.0000       3.775304       102.7312 
 1804   0.0000       3.779436       102.8437 
 1805   0.0000       3.780564       102.8744 
 1806   0.0000       3.785974       103.0216 
 1807   0.0000       3.789452       103.1162 
 1808   0.0000       3.793605       103.2292 
 1809   0.0000       3.796518       103.3085 
 1810   0.0000       3.799228       103.3822 
 1811   0.0000       3.801137       103.4342 
 1812   0.0000       3.804629       103.5292 
 1813   0.0000       3.808061       103.6226 
 1814   0.0000       3.811951       103.7285 
 1815   0.0000       3.813397       103.7678 
 1816   0.0000       3.817177       103.8707 
 1817   0.0000       3.817979       103.8925 
 1818   0.0000       3.821038       103.9757 
 1819   0.0000       3.822136       104.0056 
 1820   0.0000       3.828032       104.1661 
 1821   0.0000       3.828374       104.1753 
 1822   0.0000       3.829435       104.2042 
 1823   0.0000       3.832174       104.2787 
 1824   0.0000       3.832643       104.2915 
 1825   0.0000       3.838025       104.4380 
 1826   0.0000       3.838454       104.4496 
 1827   0.0000       3.841859       104.5423 
 1828   0.0000       3.843729       104.5932 
 1829   0.0000       3.845178       104.6326 
 1830   0.0000       3.848260       104.7165 
 1831   0.0000       3.850410       104.7750 
 1832   0.0000       3.851077       104.7931 
 1833   0.0000       3.852922       104.8433 
 1834   0.0000       3.858177       104.9863 
 1835   0.0000       3.861271       105.0705 
 1836   0.0000       3.862885       105.1144 
 1837   0.0000       3.864281       105.1524 
 1838   0.0000       3.865726       105.1918 
 1839   0.0000       3.866210       105.2049 
 1840   0.0000       3.870667       105.3262 
 1841   0.0000       3.872090       105.3649 
 1842   0.0000       3.875295       105.4521 
 1843   0.0000       3.876277       105.4789 
 1844   0.0000       3.880562       105.5955 
 1845   0.0000       3.884125       105.6924 
 1846   0.0000       3.886103       105.7462 
 1847   0.0000       3.888600       105.8142 
 1848   0.0000       3.889158       105.8294 
 1849   0.0000       3.892312       105.9152 
 1850   0.0000       3.895584       106.0042 
 1851   0.0000       3.896074       106.0176 
 1852   0.0000       3.897531       106.0572 
 1853   0.0000       3.898274       106.0774 
 1854   0.0000       3.901573       106.1672 
 1855   0.0000       3.903275       106.2135 
 1856   0.0000       3.906853       106.3109 
 1857   0.0000       3.908216       106.3480 
 1858   0.0000       3.910340       106.4057 
 1859   0.0000       3.911060       106.4254 
 1860   0.0000       3.913222       106.4842 
 1861   0.0000       3.917416       106.5983 
 1862   0.0000       3.918307       106.6226 
 1863   0.0000       3.920841       106.6915 
 1864   0.0000       3.924501       106.7911 
 1865   0.0000       3.925549       106.8196 
 1866   0.0000       3.929425       106.9251 
 1867   0.0000       3.932261       107.0023 
 1868   0.0000       3.933338       107.0316 
 1869   0.0000       3.934992       107.0766 
 1870   0.0000       3.937687       107.1499 
 1871   0.0000       3.938664       107.1765 
 1872   0.0000       3.941939       107.2656 
 1873   0.0000       3.943224       107.3006 
 1874   0.0000       3.943950       107.3203 
 1875   0.0000       3.945214       107.3547 
 1876   0.0000       3.948030       107.4314 
 1877   0.0000       3.948665       107.4486 
 1878   0.0000       3.949953       107.4837 
 1879   0.0000       3.950590       107.5010 
 1880   0.0000       3.954560       107.6091 
 1881   0.0000       3.957427       107.6871 
 1882   0.0000       3.959926       107.7551 
 1883   0.0000       3.960491       107.7704 
 1884   0.0000       3.962009       107.8117 
 1885   0.0000       3.963705       107.8579 
 1886   0.0000       3.964615       107.8826 
 1887   0.0000       3.967039       107.9486 
 1888   0.0000       3.969627       108.0190 
 1889   0.0000       3.970353       108.0388 
 1890   0.0000       3.972476       108.0966 
 1891   0.0000       3.975681       108.1838 
 1892   0.0000       3.976650       108.2102 
 1893   0.0000       3.978343       108.2562 
 1894   0.0000       3.981135       108.3322 
 1895   0.0000       3.981830       108.3511 
 1896   0.0000       3.982986       108.3826 
 1897   0.0000       3.985346       108.4468 
 1898   0.0000       3.985569       108.4529 
 1899   0.0000       3.987725       108.5115 
 1900   0.0000       3.989305       108.5545 
 1901   0.0000       3.991577       108.6163 
 1902   0.0000       3.992840       108.6507 
 1903   0.0000       3.994643       108.6998 
 1904   0.0000       3.995285       108.7172 
 1905   0.0000       3.998333       108.8002 
 1906   0.0000       4.000571       108.8611 
 1907   0.0000       4.001747       108.8931 
 1908   0.0000       4.002146       108.9039 
 1909   0.0000       4.003944       108.9529 
 1910   0.0000       4.004690       108.9731 
 1911   0.0000       4.009980       109.1171 
 1912   0.0000       4.011148       109.1489 
 1913   0.0000       4.012735       109.1921 
 1914   0.0000       4.013849       109.2224 
 1915   0.0000       4.014931       109.2518 
 1916   0.0000       4.017456       109.3205 
 1917   0.0000       4.018878       109.3592 
 1918   0.0000       4.019366       109.3725 
 1919   0.0000       4.021432       109.4287 
 1920   0.0000       4.022941       109.4698 
 1921   0.0000       4.023909       109.4961 
 1922   0.0000       4.026395       109.5638 
 1923   0.0000       4.028804       109.6293 
 1924   0.0000       4.029700       109.6537 
 1925   0.0000       4.031348       109.6986 
 1926   0.0000       4.034700       109.7898 
 1927   0.0000       4.035950       109.8238 
 1928   0.0000       4.037215       109.8582 
 1929   0.0000       4.039974       109.9333 
 1930   0.0000       4.040973       109.9605 
 1931   0.0000       4.041946       109.9869 
 1932   0.0000       4.045250       110.0768 
 1933   0.0000       4.045983       110.0968 
 1934   0.0000       4.046435       110.1091 
 1935   0.0000       4.050927       110.2313 
 1936   0.0000       4.051038       110.2344 
 1937   0.0000       4.052530       110.2749 
 1938   0.0000       4.056262       110.3765 
 1939   0.0000       4.057103       110.3994 
 1940   0.0000       4.057508       110.4104 
 1941   0.0000       4.059976       110.4776 
 1942   0.0000       4.061321       110.5142 
 1943   0.0000       4.062945       110.5583 
 1944   0.0000       4.064280       110.5947 
 1945   0.0000       4.065678       110.6327 
 1946   0.0000       4.066576       110.6572 
 1947   0.0000       4.069136       110.7268 
 1948   0.0000       4.069922       110.7482 
 1949   0.0000       4.070707       110.7696 
 1950   0.0000       4.073371       110.8421 
 1951   0.0000       4.076456       110.9260 
 1952   0.0000       4.078096       110.9706 
 1953   0.0000       4.079272       111.0026 
 1954   0.0000       4.081714       111.0691 
 1955   0.0000       4.082651       111.0946 
 1956   0.0000       4.086825       111.2082 
 1957   0.0000       4.088053       111.2416 
 1958   0.0000       4.089360       111.2771 
 1959   0.0000       4.091231       111.3281 
 1960   0.0000       4.091840       111.3446 
 1961   0.0000       4.093717       111.3957 
 1962   0.0000       4.095642       111.4481 
 1963   0.0000       4.097201       111.4905 
 1964   0.0000       4.101337       111.6031 
 1965   0.0000       4.104574       111.6911 
 1966   0.0000       4.105925       111.7279 
 1967   0.0000       4.107905       111.7818 
 1968   0.0000       4.111311       111.8745 
 1969   0.0000       4.114608       111.9642 
 1970   0.0000       4.115174       111.9796 
 1971   0.0000       4.117606       112.0458 
 1972   0.0000       4.119502       112.0973 
 1973   0.0000       4.120994       112.1379 
 1974   0.0000       4.123452       112.2048 
 1975   0.0000       4.125302       112.2552 
 1976   0.0000       4.128530       112.3430 
 1977   0.0000       4.130867       112.4066 
 1978   0.0000       4.132815       112.4596 
 1979   0.0000       4.135359       112.5288 
 1980   0.0000       4.137940       112.5991 
 1981   0.0000       4.140698       112.6741 
 1982   0.0000       4.141788       112.7038 
 1983   0.0000       4.143961       112.7629 
 1984   0.0000       4.144753       112.7845 
 1985   0.0000       4.147885       112.8697 
 1986   0.0000       4.148419       112.8842 
 1987   0.0000       4.151060       112.9561 
 1988   0.0000       4.152518       112.9958 
 1989   0.0000       4.153949       113.0347 
 1990   0.0000       4.155459       113.0758 
 1991   0.0000       4.164244       113.3148 
 1992   0.0000       4.165009       113.3357 
 1993   0.0000       4.168447       113.4292 
 1994   0.0000       4.169301       113.4524 
 1995   0.0000       4.169558       113.4594 
 1996   0.0000       4.172440       113.5379 
 1997   0.0000       4.173064       113.5549 
 1998   0.0000       4.176121       113.6380 
 1999   0.0000       4.180393       113.7543 
 2000   0.0000       4.183811       113.8473 
 2001   0.0000       4.186339       113.9161 
 2002   0.0000       4.186980       113.9335 
 2003   0.0000       4.190575       114.0313 
 2004   0.0000       4.191774       114.0640 
 2005   0.0000       4.195490       114.1651 
 2006   0.0000       4.196592       114.1951 
 2007   0.0000       4.197978       114.2328 
 2008   0.0000       4.199271       114.2680 
 2009   0.0000       4.200897       114.3122 
 2010   0.0000       4.204091       114.3991 
 2011   0.0000       4.208701       114.5246 
 2012   0.0000       4.209506       114.5465 
 2013   0.0000       4.212404       114.6253 
 2014   0.0000       4.217131       114.7540 
 2015   0.0000       4.220946       114.8578 
 2016   0.0000       4.221843       114.8822 
 2017   0.0000       4.224789       114.9624 
 2018   0.0000       4.227011       115.0228 
 2019   0.0000       4.228380       115.0601 
 2020   0.0000       4.231437       115.1433 
 2021   0.0000       4.234349       115.2225 
 2022   0.0000       4.235891       115.2645 
 2023   0.0000       4.239131       115.3526 
 2024   0.0000       4.242664       115.4488 
 2025   0.0000       4.244920       115.5102 
 2026   0.0000       4.247624       115.5837 
 2027   0.0000       4.247937       115.5922 
 2028   0.0000       4.250061       115.6500 
 2029   0.0000       4.252793       115.7244 
 2030   0.0000       4.255738       115.8045 
 2031   0.0000       4.259380       115.9036 
 2032   0.0000       4.261238       115.9542 
 2033   0.0000       4.263887       116.0263 
 2034   0.0000       4.265065       116.0583 
 2035   0.0000       4.268609       116.1547 
 2036   0.0000       4.271058       116.2214 
 2037   0.0000       4.275320       116.3374 
 2038   0.0000       4.277707       116.4023 
 2039   0.0000       4.278884       116.4343 
 2040   0.0000       4.284992       116.6005 
 2041   0.0000       4.288928       116.7077 
 2042   0.0000       4.290397       116.7476 
 2043   0.0000       4.295266       116.8801 
 2044   0.0000       4.297341       116.9366 
 2045   0.0000       4.300434       117.0208 
 2046   0.0000       4.303877       117.1144 
 2047   0.0000       4.305454       117.1574 
 2048   0.0000       4.310331       117.2901 
 2049   0.0000       4.310828       117.3036 
 2050   0.0000       4.314321       117.3986 
 2051   0.0000       4.316488       117.4576 
 2052   0.0000       4.321378       117.5907 
 2053   0.0000       4.322176       117.6124 
 2054   0.0000       4.328453       117.7832 
 2055   0.0000       4.328579       117.7866 
 2056   0.0000       4.332499       117.8933 
 2057   0.0000       4.337177       118.0206 
 2058   0.0000       4.340664       118.1155 
 2059   0.0000       4.343908       118.2037 
 2060   0.0000       4.344899       118.2307 
 2061   0.0000       4.348376       118.3253 
 2062   0.0000       4.352200       118.4294 
 2063   0.0000       4.353818       118.4734 
 2064   0.0000       4.355530       118.5200 
 2065   0.0000       4.357897       118.5844 
 2066   0.0000       4.364535       118.7650 
 2067   0.0000       4.367042       118.8333 
 2068   0.0000       4.367670       118.8504 
 2069   0.0000       4.370716       118.9332 
 2070   0.0000       4.375817       119.0720 
 2071   0.0000       4.378543       119.1462 
 2072   0.0000       4.384025       119.2954 
 2073   0.0000       4.387421       119.3878 
 2074   0.0000       4.391438       119.4971 
 2075   0.0000       4.398289       119.6835 
 2076   0.0000       4.400972       119.7565 
 2077   0.0000       4.404153       119.8431 
 2078   0.0000       4.410705       120.0214 
 2079   0.0000       4.413118       120.0870 
 2080   0.0000       4.418705       120.2391 
 2081   0.0000       4.421464       120.3142 
 2082   0.0000       4.424888       120.4073 
 2083   0.0000       4.428607       120.5085 
 2084   0.0000       4.437520       120.7511 
 2085   0.0000       4.441228       120.8520 
 2086   0.0000       4.443689       120.9189 
 2087   0.0000       4.446665       120.9999 
 2088   0.0000       4.451532       121.1323 
 2089   0.0000       4.455636       121.2440 
 2090   0.0000       4.457997       121.3083 
 2091   0.0000       4.461391       121.4006 
 2092   0.0000       4.465482       121.5119 
 2093   0.0000       4.468105       121.5833 
 2094   0.0000       4.469918       121.6327 
 2095   0.0000       4.472837       121.7121 
 2096   0.0000       4.475621       121.7878 
 2097   0.0000       4.484144       122.0198 
 2098   0.0000       4.484704       122.0350 
 2099   0.0000       4.489914       122.1768 
 2100   0.0000       4.497645       122.3871 
 2101   0.0000       4.502627       122.5227 
 2102   0.0000       4.504248       122.5668 
 2103   0.0000       4.508072       122.6709 
 2104   0.0000       4.517682       122.9324 
 2105   0.0000       4.519181       122.9732 
 2106   0.0000       4.526414       123.1700 
 2107   0.0000       4.531041       123.2959 
 2108   0.0000       4.536653       123.4486 
 2109   0.0000       4.547046       123.7314 
 2110   0.0000       4.552934       123.8916 
 2111   0.0000       4.557700       124.0213 
 2112   0.0000       4.563984       124.1923 
 2113   0.0000       4.568582       124.3174 
 2114   0.0000       4.576250       124.5261 
 2115   0.0000       4.585680       124.7827 
 2116   0.0000       4.589709       124.8923 
 2117   0.0000       4.592786       124.9761 
 2118   0.0000       4.604678       125.2997 
 2119   0.0000       4.610847       125.4675 
 2120   0.0000       4.613395       125.5369 
 2121   0.0000       4.618280       125.6698 
 2122   0.0000       4.623629       125.8153 
 2123   0.0000       4.627416       125.9184 
 2124   0.0000       4.629771       125.9825 
 2125   0.0000       4.631926       126.0411 
 2126   0.0000       4.636894       126.1763 
 2127   0.0000       4.640967       126.2871 
 2128   0.0000       4.645724       126.4166 
 2129   0.0000       4.646553       126.4391 
 2130   0.0000       4.652780       126.6086 
 2131   0.0000       4.657282       126.7311 
 2132   0.0000       4.660649       126.8227 
 2133   0.0000       4.663033       126.8876 
 2134   0.0000       4.669761       127.0707 
 2135   0.0000       4.673098       127.1615 
 2136   0.0000       4.674396       127.1968 
 2137   0.0000       4.677239       127.2741 
 2138   0.0000       4.680606       127.3658 
 2139   0.0000       4.688355       127.5766 
 2140   0.0000       4.693440       127.7150 
 2141   0.0000       4.694335       127.7393 
 2142   0.0000       4.697908       127.8366 
 2143   0.0000       4.699769       127.8872 
 2144   0.0000       4.702161       127.9523 
 2145   0.0000       4.707977       128.1106 
 2146   0.0000       4.709672       128.1567 
 2147   0.0000       4.711157       128.1971 
 2148   0.0000       4.718165       128.3878 
 2149   0.0000       4.718633       128.4005 
 2150   0.0000       4.722029       128.4929 
 2151   0.0000       4.724950       128.5724 
 2152   0.0000       4.727504       128.6419 
 2153   0.0000       4.728229       128.6616 
 2154   0.0000       4.729743       128.7028 
 2155   0.0000       4.733203       128.7970 
 2156   0.0000       4.737041       128.9015 
 2157   0.0000       4.737589       128.9163 
 2158   0.0000       4.738623       128.9445 
 2159   0.0000       4.744557       129.1060 
 2160   0.0000       4.746054       129.1467 
 2161   0.0000       4.748320       129.2084 
 2162   0.0000       4.750863       129.2776 
 2163   0.0000       4.752837       129.3313 
 2164   0.0000       4.755581       129.4059 
 2165   0.0000       4.756006       129.4175 
 2166   0.0000       4.759557       129.5141 
 2167   0.0000       4.762394       129.5913 
 2168   0.0000       4.763847       129.6309 
 2169   0.0000       4.766041       129.6906 
 2170   0.0000       4.769341       129.7804 
 2171   0.0000       4.770137       129.8020 
 2172   0.0000       4.771533       129.8400 
 2173   0.0000       4.774887       129.9313 
 2174   0.0000       4.778437       130.0279 
 2175   0.0000       4.780400       130.0813 
 2176   0.0000       4.783656       130.1699 
 2177   0.0000       4.785633       130.2237 
 2178   0.0000       4.788047       130.2894 
 2179   0.0000       4.790564       130.3579 
 2180   0.0000       4.794248       130.4581 
 2181   0.0000       4.797206       130.5386 
 2182   0.0000       4.800249       130.6214 
 2183   0.0000       4.801059       130.6435 
 2184   0.0000       4.803849       130.7194 
 2185   0.0000       4.806138       130.7817 
 2186   0.0000       4.807858       130.8285 
 2187   0.0000       4.810716       130.9062 
 2188   0.0000       4.812685       130.9598 
 2189   0.0000       4.815277       131.0303 
 2190   0.0000       4.817996       131.1043 
 2191   0.0000       4.820287       131.1667 
 2192   0.0000       4.823550       131.2555 
 2193   0.0000       4.823994       131.2676 
 2194   0.0000       4.825538       131.3096 
 2195   0.0000       4.827403       131.3603 
 2196   0.0000       4.830648       131.4486 
 2197   0.0000       4.832797       131.5071 
 2198   0.0000       4.836858       131.6176 
 2199   0.0000       4.841462       131.7429 
 2200   0.0000       4.843835       131.8075 
 2201   0.0000       4.846019       131.8669 
 2202   0.0000       4.847993       131.9206 
 2203   0.0000       4.850757       131.9958 
 2204   0.0000       4.853611       132.0735 
 2205   0.0000       4.855014       132.1116 
 2206   0.0000       4.856098       132.1412 
 2207   0.0000       4.861473       132.2874 
 2208   0.0000       4.863264       132.3361 
 2209   0.0000       4.863373       132.3391 
 2210   0.0000       4.866746       132.4309 
 2211   0.0000       4.868817       132.4872 
 2212   0.0000       4.869885       132.5163 
 2213   0.0000       4.872975       132.6004 
 2214   0.0000       4.875336       132.6646 
 2215   0.0000       4.876647       132.7003 
 2216   0.0000       4.881912       132.8436 
 2217   0.0000       4.883657       132.8911 
 2218   0.0000       4.886834       132.9775 
 2219   0.0000       4.888404       133.0202 
 2220   0.0000       4.889660       133.0544 
 2221   0.0000       4.891834       133.1136 
 2222   0.0000       4.893639       133.1627 
 2223   0.0000       4.895380       133.2101 
 2224   0.0000       4.899767       133.3294 
 2225   0.0000       4.901331       133.3720 
 2226   0.0000       4.904697       133.4636 
 2227   0.0000       4.906357       133.5088 
 2228   0.0000       4.909479       133.5937 
 2229   0.0000       4.911868       133.6587 
 2230   0.0000       4.913051       133.6909 
 2231   0.0000       4.914093       133.7193 
 2232   0.0000       4.917057       133.7999 
 2233   0.0000       4.920186       133.8851 
 2234   0.0000       4.921298       133.9153 
 2235   0.0000       4.926348       134.0528 
 2236   0.0000       4.929727       134.1447 
 2237   0.0000       4.932629       134.2237 
 2238   0.0000       4.935878       134.3121 
 2239   0.0000       4.938286       134.3776 
 2240   0.0000       4.944042       134.5342 
 2241   0.0000       4.944390       134.5437 
 2242   0.0000       4.947087       134.6171 
 2243   0.0000       4.950722       134.7160 
 2244   0.0000       4.953317       134.7866 
 2245   0.0000       4.956444       134.8717 
 2246   0.0000       4.960354       134.9781 
 2247   0.0000       4.964002       135.0774 
 2248   0.0000       4.967252       135.1658 
 2249   0.0000       4.969621       135.2303 
 2250   0.0000       4.971572       135.2834 
 2251   0.0000       4.975247       135.3833 
 2252   0.0000       4.978423       135.4698 
 2253   0.0000       4.982398       135.5779 
 2254   0.0000       4.984123       135.6249 
 2255   0.0000       4.987255       135.7101 
 2256   0.0000       4.990183       135.7898 
 2257   0.0000       4.998209       136.0082 
 2258   0.0000       4.998643       136.0200 
 2259   0.0000       5.000070       136.0588 
 2260   0.0000       5.003929       136.1638 
 2261   0.0000       5.006010       136.2205 
 2262   0.0000       5.009049       136.3032 
 2263   0.0000       5.010920       136.3541 
 2264   0.0000       5.012740       136.4036 
 2265   0.0000       5.014538       136.4525 
 2266   0.0000       5.018712       136.5661 
 2267   0.0000       5.020394       136.6119 
 2268   0.0000       5.024291       136.7179 
 2269   0.0000       5.031091       136.9030 
 2270   0.0000       5.034502       136.9958 
 2271   0.0000       5.036207       137.0422 
 2272   0.0000       5.042903       137.2244 
 2273   0.0000       5.046888       137.3328 
 2274   0.0000       5.050085       137.4198 
 2275   0.0000       5.051780       137.4659 
 2276   0.0000       5.056299       137.5889 
 2277   0.0000       5.060509       137.7035 
 2278   0.0000       5.063876       137.7951 
 2279   0.0000       5.067221       137.8861 
 2280   0.0000       5.069967       137.9608 
 2281   0.0000       5.071902       138.0135 
 2282   0.0000       5.075681       138.1163 
 2283   0.0000       5.079128       138.2101 
 2284   0.0000       5.081509       138.2749 
 2285   0.0000       5.085120       138.3731 
 2286   0.0000       5.086876       138.4209 
 2287   0.0000       5.089942       138.5044 
 2288   0.0000       5.094541       138.6295 
 2289   0.0000       5.098556       138.7388 
 2290   0.0000       5.101249       138.8120 
 2291   0.0000       5.103606       138.8762 
 2292   0.0000       5.113993       139.1588 
 2293   0.0000       5.115290       139.1941 
 2294   0.0000       5.117961       139.2668 
 2295   0.0000       5.119081       139.2973 
 2296   0.0000       5.129177       139.5720 
 2297   0.0000       5.132029       139.6496 
 2298   0.0000       5.138761       139.8328 
 2299   0.0000       5.140890       139.8907 
 2300   0.0000       5.148548       140.0991 
 2301   0.0000       5.156397       140.3127 
 2302   0.0000       5.157723       140.3488 
 2303   0.0000       5.160935       140.4362 
 2304   0.0000       5.164565       140.5350 
 2305   0.0000       5.177685       140.8920 
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 2307   0.0000       5.186959       141.1443 
 2308   0.0000       5.189172       141.2046 
 2309   0.0000       5.193008       141.3089 
 2310   0.0000       5.196430       141.4020 
 2311   0.0000       5.199847       141.4950 
 2312   0.0000       5.202184       141.5586 
 2313   0.0000       5.208249       141.7237 
 2314   0.0000       5.220811       142.0655 
 2315   0.0000       5.226039       142.2078 
 2316   0.0000       5.230804       142.3374 
 2317   0.0000       5.235371       142.4617 
 2318   0.0000       5.243593       142.6854 
 2319   0.0000       5.246719       142.7705 
 2320   0.0000       5.258286       143.0852 
 2321   0.0000       5.262127       143.1898 
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 2323   0.0000       5.267617       143.3392 
 2324   0.0000       5.269970       143.4032 
 2325   0.0000       5.275788       143.5615 
 2326   0.0000       5.278525       143.6360 
 2327   0.0000       5.282547       143.7454 
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 2329   0.0000       5.293400       144.0407 
 2330   0.0000       5.296982       144.1382 
 2331   0.0000       5.313218       144.5800 
 2332   0.0000       5.315331       144.6375 
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 2340   0.0000       5.360097       145.8556 
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 2362   0.0000       5.508898       149.9047 
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 2365   0.0000       5.529391       150.4624 
 2366   0.0000       5.539109       150.7268 
 2367   0.0000       5.552208       151.0833 
 2368   0.0000       5.555541       151.1740 
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 2386   0.0000       5.715408       155.5242 
 2387   0.0000       5.731439       155.9604 
 2388   0.0000       5.734419       156.0415 
 2389   0.0000       5.750333       156.4745 
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 2391   0.0000       5.757724       156.6756 
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 2393   0.0000       5.771944       157.0626 
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 2400   0.0000       5.844670       159.0416 
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 2406   0.0000       5.907769       160.7586 
 2407   0.0000       5.915140       160.9591 
 2408   0.0000       5.924042       161.2014 
 2409   0.0000       5.935531       161.5140 
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 2414   0.0000       5.974109       162.5638 
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 2424   0.0000       6.006617       163.4484 
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 2457   0.0000       6.126145       166.7009 
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 2707   0.0000       6.894939       187.6208 
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 2722   0.0000       6.927248       188.5000 
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 2726   0.0000       6.941595       188.8904 
 2727   0.0000       6.942793       188.9230 
 2728   0.0000       6.948923       189.0898 
 2729   0.0000       6.952242       189.1801 
 2730   0.0000       6.953647       189.2183 
 2731   0.0000       6.956580       189.2982 
 2732   0.0000       6.960523       189.4055 
 2733   0.0000       6.964164       189.5045 
 2734   0.0000       6.969619       189.6530 
 2735   0.0000       6.971966       189.7168 
 2736   0.0000       6.981277       189.9702 
 2737   0.0000       6.984327       190.0532 
 2738   0.0000       6.988928       190.1784 
 2739   0.0000       6.990075       190.2096 
 2740   0.0000       6.994091       190.3189 
 2741   0.0000       7.002155       190.5383 
 2742   0.0000       7.005830       190.6383 
 2743   0.0000       7.007105       190.6730 
 2744   0.0000       7.012631       190.8234 
 2745   0.0000       7.015266       190.8951 
 2746   0.0000       7.016234       190.9214 
 2747   0.0000       7.024520       191.1469 
 2748   0.0000       7.032760       191.3711 
 2749   0.0000       7.035135       191.4358 
 2750   0.0000       7.045379       191.7145 
 2751   0.0000       7.048798       191.8076 
 2752   0.0000       7.053662       191.9399 
 2753   0.0000       7.066602       192.2920 
 2754   0.0000       7.068041       192.3312 
 2755   0.0000       7.075141       192.5244 
 2756   0.0000       7.086182       192.8248 
 2757   0.0000       7.090583       192.9446 
 2758   0.0000       7.097656       193.1370 
 2759   0.0000       7.103593       193.2986 
 2760   0.0000       7.114831       193.6044 
 2761   0.0000       7.126427       193.9199 
 2762   0.0000       7.138719       194.2544 
 2763   0.0000       7.159400       194.8172 
 2764   0.0000       7.168228       195.0574 
 2765   0.0000       7.182638       195.4495 
 2766   0.0000       7.187903       195.5928 
 2767   0.0000       7.191826       195.6995 
 2768   0.0000       7.196715       195.8326 
 2769   0.0000       7.197048       195.8416 
 2770   0.0000       7.203484       196.0168 
 2771   0.0000       7.207561       196.1277 
 2772   0.0000       7.210878       196.2180 
 2773   0.0000       7.221235       196.4998 
 2774   0.0000       7.224544       196.5898 
 2775   0.0000       7.229036       196.7121 
 2776   0.0000       7.233550       196.8349 
 2777   0.0000       7.237810       196.9508 
 2778   0.0000       7.244635       197.1365 
 2779   0.0000       7.248206       197.2337 
 2780   0.0000       7.254037       197.3924 
 2781   0.0000       7.257559       197.4882 
 2782   0.0000       7.259744       197.5477 
 2783   0.0000       7.260177       197.5595 
 2784   0.0000       7.262666       197.6272 
 2785   0.0000       7.271499       197.8675 
 2786   0.0000       7.274918       197.9606 
 2787   0.0000       7.283375       198.1907 
 2788   0.0000       7.284877       198.2316 
 2789   0.0000       7.286250       198.2689 
 2790   0.0000       7.291471       198.4110 
 2791   0.0000       7.296830       198.5568 
 2792   0.0000       7.300520       198.6573 
 2793   0.0000       7.304640       198.7694 
 2794   0.0000       7.306985       198.8332 
 2795   0.0000       7.311673       198.9607 
 2796   0.0000       7.312618       198.9865 
 2797   0.0000       7.318757       199.1535 
 2798   0.0000       7.326960       199.3767 
 2799   0.0000       7.333974       199.5676 
 2800   0.0000       7.337856       199.6732 
 2801   0.0000       7.338581       199.6929 
 2802   0.0000       7.350043       200.0048 
 2803   0.0000       7.356809       200.1890 
 2804   0.0000       7.360827       200.2983 
 2805   0.0000       7.364933       200.4100 
 2806   0.0000       7.368203       200.4990 
 2807   0.0000       7.379811       200.8149 
 2808   0.0000       7.385802       200.9779 
 2809   0.0000       7.387589       201.0265 
 2810   0.0000       7.391325       201.1282 
 2811   0.0000       7.393378       201.1840 
 2812   0.0000       7.395238       201.2347 
 2813   0.0000       7.398258       201.3168 
 2814   0.0000       7.402288       201.4265 
 2815   0.0000       7.403889       201.4701 
 2816   0.0000       7.408231       201.5882 
 2817   0.0000       7.411273       201.6710 
 2818   0.0000       7.412903       201.7153 
 2819   0.0000       7.417343       201.8362 
 2820   0.0000       7.422648       201.9805 
 2821   0.0000       7.426672       202.0900 
 2822   0.0000       7.428941       202.1518 
 2823   0.0000       7.434437       202.3013 
 2824   0.0000       7.436840       202.3667 
 2825   0.0000       7.447174       202.6479 
 2826   0.0000       7.454919       202.8587 
 2827   0.0000       7.461152       203.0283 
 2828   0.0000       7.465227       203.1392 
 2829   0.0000       7.466489       203.1735 
 2830   0.0000       7.471383       203.3067 
 2831   0.0000       7.475369       203.4151 
 2832   0.0000       7.479519       203.5281 
 2833   0.0000       7.483949       203.6486 
 2834   0.0000       7.490624       203.8303 
 2835   0.0000       7.494613       203.9388 
 2836   0.0000       7.495495       203.9628 
 2837   0.0000       7.501815       204.1348 
 2838   0.0000       7.507333       204.2849 
 2839   0.0000       7.518103       204.5780 
 2840   0.0000       7.527195       204.8254 
 2841   0.0000       7.529865       204.8980 
 2842   0.0000       7.533343       204.9927 
 2843   0.0000       7.543616       205.2722 
 2844   0.0000       7.545149       205.3139 
 2845   0.0000       7.549668       205.4369 
 2846   0.0000       7.577644       206.1982 
 2847   0.0000       7.588016       206.4804 
 2848   0.0000       7.593996       206.6431 
 2849   0.0000       7.600323       206.8153 
 2850   0.0000       7.624178       207.4644 
 2851   0.0000       7.640524       207.9092 
 2852   0.0000       7.645185       208.0361 
 2853   0.0000       7.699364       209.5104 
 2854   0.0000       7.744290       210.7328 
 2855   0.0000       7.782413       211.7702 
 2856   0.0000       8.027522       218.4400 
 2857   0.0000       8.027719       218.4453 
 2858   0.0000       8.038255       218.7320 
 2859   0.0000       8.073009       219.6777 
 2860   0.0000       8.077006       219.7865 
 2861   0.0000       8.086991       220.0582 
 2862   0.0000       8.091012       220.1676 
 2863   0.0000       8.114783       220.8145 
 2864   0.0000       8.117962       220.9010 
 2865   0.0000       8.155655       221.9267 
 2866   0.0000       8.166585       222.2241 
 2867   0.0000       8.171404       222.3552 
 2868   0.0000       8.172096       222.3740 
 2869   0.0000       8.187058       222.7812 
 2870   0.0000       8.197895       223.0761 
 2871   0.0000       8.200125       223.1367 
 2872   0.0000       8.204843       223.2651 
 2873   0.0000       8.206463       223.3092 
 2874   0.0000       8.208973       223.3775 
 2875   0.0000       8.215452       223.5538 
 2876   0.0000       8.217809       223.6180 
 2877   0.0000       8.225878       223.8375 
 2878   0.0000       8.227252       223.8749 
 2879   0.0000       8.239899       224.2191 
 2880   0.0000       8.243140       224.3073 
 2881   0.0000       8.258322       224.7204 
 2882   0.0000       8.276165       225.2059 
 2883   0.0000       8.303560       225.9513 
 2884   0.0000       8.308893       226.0965 
 2885   0.0000       8.314669       226.2536 
 2886   0.0000       8.341324       226.9790 
 2887   0.0000       8.351557       227.2574 
 2888   0.0000       8.372558       227.8289 
 2889   0.0000       8.387048       228.2232 
 2890   0.0000       8.418984       229.0922 
 2891   0.0000       8.573905       233.3078 
 2892   0.0000      12.889796       350.7492 
 2893   0.0000      12.958252       352.6120 
 2894   0.0000      13.165238       358.2443 
 2895   0.0000      13.182439       358.7124 
 2896   0.0000      13.333618       362.8262 
 2897   0.0000      13.371654       363.8612 
 2898   0.0000      13.502978       367.4347 
 2899   0.0000      13.540894       368.4665 
 2900   0.0000      13.581919       369.5828 
 2901   0.0000      13.624681       370.7464 
 2902   0.0000      13.677471       372.1829 
 2903   0.0000      13.728223       373.5639 
 2904   0.0000      13.798704       375.4818 
 2905   0.0000      13.886921       377.8823 
 2906   0.0000      13.899162       378.2154 
 2907   0.0000      13.939902       379.3240 
 2908   0.0000      13.996321       380.8593 
 2909   0.0000      14.040762       382.0686 
 2910   0.0000      14.111415       383.9911 
 2911   0.0000      14.116639       384.1333 
 2912   0.0000      14.156570       385.2199 
 2913   0.0000      14.193822       386.2335 
 2914   0.0000      14.258463       387.9925 
 2915   0.0000      14.298332       389.0774 
 2916   0.0000      14.337154       390.1338 
 2917   0.0000      14.374690       391.1552 
 2918   0.0000      14.406274       392.0146 
 2919   0.0000      14.471702       393.7950 
 2920   0.0000      14.549791       395.9199 
 2921   0.0000      14.598977       397.2584 
 2922   0.0000      14.622814       397.9070 
 2923   0.0000      14.681810       399.5124 
 2924   0.0000      14.868767       404.5997 
 2925   0.0000      14.937497       406.4700 
 2926   0.0000      15.133673       411.8082 
 2927   0.0000      15.401786       419.1039 
 2928   0.0000      15.515207       422.1903 
 2929   0.0000      15.911508       432.9742 
 2930   0.0000      16.240037       441.9139 
 2931   0.0000      16.767275       456.2608 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.605455
   1 H :    0.246930
   2 H :    0.274747
   3 C :   -0.018888
   4 H :    0.205034
   5 H :    0.120513
   6 C :   -0.100693
   7 H :    0.149634
   8 H :    0.159899
   9 C :   -0.439453
  10 H :    0.253428
  11 H :    0.172145
  12 O :   -0.585163
  13 H :    0.283628
  14 O :   -0.518182
  15 H :    0.260637
  16 O :   -0.544388
  17 H :    0.267056
  18 H :    0.231107
  19 O :   -0.495887
  20 H :    0.293666
  21 H :    0.175402
  22 O :   -0.622451
  23 H :    0.281115
  24 H :    0.356692
  25 O :   -0.585585
  26 H :    0.334614
  27 H :    0.242468
  28 O :   -0.356876
  29 H :    0.213462
  30 H :    0.193560
  31 O :   -0.605151
  32 H :    0.277495
  33 H :    0.329332
  34 O :   -0.519778
  35 H :    0.204633
  36 H :    0.299358
  37 O :   -0.497313
  38 H :    0.276582
  39 H :    0.227433
  40 O :   -0.564524
  41 H :    0.337683
  42 H :    0.282082
  43 O :   -0.611968
  44 H :    0.321692
  45 H :    0.315014
  46 O :   -0.658106
  47 H :    0.284626
  48 H :    0.356936
  49 O :   -0.674134
  50 H :    0.314632
  51 H :    0.363020
  52 O :   -0.604918
  53 H :    0.299371
  54 H :    0.293654
  55 O :   -0.560692
  56 H :    0.349511
  57 H :    0.237786
  58 O :   -0.583145
  59 H :    0.215963
  60 H :    0.343209
  61 O :   -0.554690
  62 H :    0.258786
  63 H :    0.290066
  64 O :   -0.648597
  65 H :    0.326768
  66 H :    0.305838
  67 O :   -0.535219
  68 H :    0.353174
  69 H :    0.209200
  70 O :   -0.427671
  71 H :    0.238703
  72 H :    0.177314
  73 O :   -0.521876
  74 H :    0.293752
  75 H :    0.266545
  76 O :   -0.607878
  77 H :    0.309053
  78 H :    0.303680
  79 O :   -0.610113
  80 H :    0.278247
  81 H :    0.321699
  82 O :   -0.484852
  83 H :    0.237518
  84 H :    0.247711
  85 O :   -0.476390
  86 H :    0.232586
  87 H :    0.257814
  88 O :   -0.606655
  89 H :    0.292346
  90 H :    0.309580
  91 O :   -0.556106
  92 H :    0.318382
  93 H :    0.276340
  94 O :   -0.505508
  95 H :    0.262280
  96 H :    0.256998
  97 O :   -0.444527
  98 H :    0.184558
  99 H :    0.264488
 100 O :   -0.603209
 101 H :    0.263322
 102 H :    0.329746
 103 O :   -0.540399
 104 H :    0.287002
 105 H :    0.282877
 106 O :   -0.469664
 107 H :    0.206341
 108 H :    0.228961
 109 O :   -0.477196
 110 H :    0.251932
 111 H :    0.240741
 112 O :   -0.506270
 113 H :    0.224612
 114 H :    0.258506
 115 O :   -0.469545
 116 H :    0.250605
 117 H :    0.255290
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.617824
   1 H :    0.120612
   2 H :    0.153459
   3 C :   -0.357012
   4 H :    0.189820
   5 H :    0.182545
   6 C :   -0.363802
   7 H :    0.164969
   8 H :    0.159667
   9 C :   -0.599276
  10 H :    0.142800
  11 H :    0.156589
  12 O :    0.333233
  13 H :   -0.064187
  14 O :    0.329773
  15 H :   -0.090914
  16 O :    0.185371
  17 H :   -0.045002
  18 H :   -0.144221
  19 O :    0.262859
  20 H :   -0.034666
  21 H :   -0.180166
  22 O :    0.205764
  23 H :   -0.107468
  24 H :   -0.093982
  25 O :    0.202273
  26 H :   -0.165481
  27 H :   -0.063885
  28 O :    0.332388
  29 H :   -0.107140
  30 H :   -0.101969
  31 O :    0.280321
  32 H :   -0.204012
  33 H :   -0.081389
  34 O :    0.200551
  35 H :   -0.192549
  36 H :   -0.063059
  37 O :    0.234616
  38 H :   -0.090012
  39 H :   -0.105351
  40 O :    0.264617
  41 H :   -0.046723
  42 H :   -0.145435
  43 O :    0.181990
  44 H :   -0.060707
  45 H :   -0.063729
  46 O :    0.153455
  47 H :   -0.196035
  48 H :   -0.053547
  49 O :    0.223387
  50 H :   -0.085550
  51 H :   -0.130030
  52 O :    0.159047
  53 H :   -0.119651
  54 H :   -0.059822
  55 O :    0.209745
  56 H :   -0.067665
  57 H :   -0.107946
  58 O :    0.198302
  59 H :   -0.170706
  60 H :   -0.130601
  61 O :    0.153754
  62 H :   -0.153722
  63 H :   -0.095074
  64 O :    0.161741
  65 H :   -0.118409
  66 H :   -0.128059
  67 O :    0.294438
  68 H :   -0.114351
  69 H :   -0.146316
  70 O :    0.284870
  71 H :   -0.157201
  72 H :   -0.158207
  73 O :    0.272918
  74 H :   -0.125201
  75 H :   -0.125947
  76 O :    0.156630
  77 H :   -0.119463
  78 H :   -0.050248
  79 O :    0.249204
  80 H :   -0.188234
  81 H :   -0.117395
  82 O :    0.262258
  83 H :   -0.102314
  84 H :   -0.137282
  85 O :    0.267171
  86 H :   -0.128084
  87 H :   -0.051149
  88 O :    0.255681
  89 H :   -0.143803
  90 H :   -0.161350
  91 O :    0.263086
  92 H :   -0.070187
  93 H :   -0.099395
  94 O :    0.280280
  95 H :   -0.078940
  96 H :   -0.145444
  97 O :    0.322138
  98 H :   -0.160688
  99 H :   -0.139220
 100 O :    0.232039
 101 H :   -0.077278
 102 H :   -0.147398
 103 O :    0.301470
 104 H :   -0.147128
 105 H :   -0.103513
 106 O :    0.289752
 107 H :   -0.210110
 108 H :   -0.148891
 109 O :    0.309055
 110 H :   -0.175885
 111 H :   -0.133377
 112 O :    0.247494
 113 H :   -0.128358
 114 H :   -0.102617
 115 O :    0.306630
 116 H :   -0.118333
 117 H :   -0.118676
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.584817  s :     2.584817
      pz      :     0.771160  p :     2.545612
      px      :     0.878298
      py      :     0.896154
      dz2     :     0.229240  d :     1.025262
      dxz     :     0.138847
      dyz     :     0.269466
      dx2y2   :     0.235430
      dxy     :     0.152278
      f0      :     0.090178  f :     0.462134
      f+1     :     0.056092
      f-1     :     0.065423
      f+2     :     0.075538
      f-2     :     0.072627
      f+3     :     0.040370
      f-3     :     0.061906
  1 H s       :     0.684253  s :     0.684253
      pz      :     0.061792  p :     0.163724
      px      :     0.044778
      py      :     0.057154
      dz2     :     0.007483  d :     0.031411
      dxz     :     0.005402
      dyz     :     0.009110
      dx2y2   :     0.004955
      dxy     :     0.004462
  2 H s       :     0.668230  s :     0.668230
      pz      :     0.032912  p :     0.150593
      px      :     0.077435
      py      :     0.040247
      dz2     :     0.002930  d :     0.027719
      dxz     :     0.006871
      dyz     :     0.001028
      dx2y2   :     0.008226
      dxy     :     0.008663
  3 C s       :     2.598478  s :     2.598478
      pz      :     0.870783  p :     2.620101
      px      :     0.868944
      py      :     0.880374
      dz2     :     0.148399  d :     0.813360
      dxz     :     0.118656
      dyz     :     0.204505
      dx2y2   :     0.189605
      dxy     :     0.152195
      f0      :     0.050863  f :     0.325073
      f+1     :     0.030410
      f-1     :     0.047893
      f+2     :     0.057966
      f-2     :     0.036463
      f+3     :     0.032597
      f-3     :     0.068882
  4 H s       :     0.655524  s :     0.655524
      pz      :     0.055078  p :     0.131125
      px      :     0.035899
      py      :     0.040149
      dz2     :     0.006264  d :     0.023531
      dxz     :     0.005502
      dyz     :     0.007006
      dx2y2   :     0.001917
      dxy     :     0.002841
  5 H s       :     0.642946  s :     0.642946
      pz      :     0.042663  p :     0.147699
      px      :     0.064864
      py      :     0.040173
      dz2     :     0.003691  d :     0.026810
      dxz     :     0.007016
      dyz     :     0.002604
      dx2y2   :     0.006247
      dxy     :     0.007252
  6 C s       :     2.587339  s :     2.587339
      pz      :     0.876191  p :     2.628429
      px      :     0.867621
      py      :     0.884616
      dz2     :     0.160829  d :     0.830213
      dxz     :     0.110452
      dyz     :     0.203217
      dx2y2   :     0.211855
      dxy     :     0.143860
      f0      :     0.039980  f :     0.317821
      f+1     :     0.031713
      f-1     :     0.056293
      f+2     :     0.055423
      f-2     :     0.034194
      f+3     :     0.033295
      f-3     :     0.066923
  7 H s       :     0.656271  s :     0.656271
      pz      :     0.042647  p :     0.151870
      px      :     0.070740
      py      :     0.038483
      dz2     :     0.003381  d :     0.026890
      dxz     :     0.007453
      dyz     :     0.001656
      dx2y2   :     0.007083
      dxy     :     0.007318
  8 H s       :     0.651689  s :     0.651689
      pz      :     0.064521  p :     0.158732
      px      :     0.042006
      py      :     0.052205
      dz2     :     0.008568  d :     0.029912
      dxz     :     0.006561
      dyz     :     0.008672
      dx2y2   :     0.002899
      dxy     :     0.003211
  9 C s       :     2.596806  s :     2.596806
      pz      :     0.741377  p :     2.537029
      px      :     0.905588
      py      :     0.890065
      dz2     :     0.250712  d :     1.005476
      dxz     :     0.168525
      dyz     :     0.268196
      dx2y2   :     0.209851
      dxy     :     0.108192
      f0      :     0.112963  f :     0.459964
      f+1     :     0.086200
      f-1     :     0.078760
      f+2     :     0.054336
      f-2     :     0.051677
      f+3     :     0.032235
      f-3     :     0.043793
 10 H s       :     0.664953  s :     0.664953
      pz      :     0.033629  p :     0.164842
      px      :     0.092187
      py      :     0.039026
      dz2     :     0.003042  d :     0.027405
      dxz     :     0.007204
      dyz     :     0.000195
      dx2y2   :     0.008037
      dxy     :     0.008928
 11 H s       :     0.684045  s :     0.684045
      pz      :     0.041376  p :     0.135170
      px      :     0.042359
      py      :     0.051435
      dz2     :     0.004493  d :     0.024196
      dxz     :     0.003045
      dyz     :     0.006856
      dx2y2   :     0.005244
      dxy     :     0.004558
 12 O s       :     3.093035  s :     3.093035
      pz      :     1.335869  p :     4.163564
      px      :     1.520757
      py      :     1.306938
      dz2     :     0.088566  d :     0.334517
      dxz     :     0.093362
      dyz     :     0.090529
      dx2y2   :     0.041433
      dxy     :     0.020628
      f0      :     0.019850  f :     0.075652
      f+1     :     0.015868
      f-1     :     0.019395
      f+2     :     0.007606
      f-2     :     0.006955
      f+3     :     0.001126
      f-3     :     0.004853
 13 H s       :     0.575255  s :     0.575255
      pz      :     0.076962  p :     0.389980
      px      :     0.103811
      py      :     0.209207
      dz2     :     0.010564  d :     0.098951
      dxz     :     0.001264
      dyz     :     0.026861
      dx2y2   :     0.026220
      dxy     :     0.034043
 14 O s       :     3.101672  s :     3.101672
      pz      :     1.391502  p :     4.185592
      px      :     1.436150
      py      :     1.357941
      dz2     :     0.085086  d :     0.313173
      dxz     :     0.065587
      dyz     :     0.064963
      dx2y2   :     0.054957
      dxy     :     0.042579
      f0      :     0.017872  f :     0.069790
      f+1     :     0.009076
      f-1     :     0.008802
      f+2     :     0.014260
      f-2     :     0.008864
      f+3     :     0.006786
      f-3     :     0.004132
 15 H s       :     0.589905  s :     0.589905
      pz      :     0.095805  p :     0.397271
      px      :     0.130057
      py      :     0.171409
      dz2     :     0.012483  d :     0.103738
      dxz     :     0.011092
      dyz     :     0.021863
      dx2y2   :     0.031507
      dxy     :     0.026793
 16 O s       :     3.211555  s :     3.211555
      pz      :     1.334178  p :     4.476539
      px      :     1.510536
      py      :     1.631825
      dz2     :     0.025246  d :     0.107603
      dxz     :     0.040111
      dyz     :     0.010023
      dx2y2   :     0.015723
      dxy     :     0.016499
      f0      :     0.002400  f :     0.018931
      f+1     :     0.005346
      f-1     :     0.002173
      f+2     :     0.004816
      f-2     :     0.001592
      f+3     :     0.002074
      f-3     :     0.000531
 17 H s       :     0.601378  s :     0.601378
      pz      :     0.099489  p :     0.356373
      px      :     0.158919
      py      :     0.097965
      dz2     :     0.018282  d :     0.087251
      dxz     :     0.022435
      dyz     :     0.011467
      dx2y2   :     0.016538
      dxy     :     0.018530
 18 H s       :     0.617220  s :     0.617220
      pz      :     0.165304  p :     0.425357
      px      :     0.134656
      py      :     0.125396
      dz2     :     0.028293  d :     0.101644
      dxz     :     0.029523
      dyz     :     0.028556
      dx2y2   :     0.007522
      dxy     :     0.007749
 19 O s       :     3.200485  s :     3.200485
      pz      :     1.393579  p :     4.414563
      px      :     1.478129
      py      :     1.542855
      dz2     :     0.021972  d :     0.101649
      dxz     :     0.024747
      dyz     :     0.022853
      dx2y2   :     0.019996
      dxy     :     0.012082
      f0      :     0.002524  f :     0.020443
      f+1     :     0.001179
      f-1     :     0.006121
      f+2     :     0.002816
      f-2     :     0.003801
      f+3     :     0.000753
      f-3     :     0.003248
 20 H s       :     0.589708  s :     0.589708
      pz      :     0.082588  p :     0.359306
      px      :     0.170492
      py      :     0.106227
      dz2     :     0.014550  d :     0.085652
      dxz     :     0.017575
      dyz     :     0.009346
      dx2y2   :     0.021804
      dxy     :     0.022377
 21 H s       :     0.639125  s :     0.639125
      pz      :     0.166880  p :     0.430374
      px      :     0.111544
      py      :     0.151949
      dz2     :     0.033321  d :     0.110668
      dxz     :     0.026035
      dyz     :     0.029824
      dx2y2   :     0.011251
      dxy     :     0.010237
 22 O s       :     3.205411  s :     3.205411
      pz      :     1.610254  p :     4.459831
      px      :     1.301695
      py      :     1.547882
      dz2     :     0.014091  d :     0.110817
      dxz     :     0.017307
      dyz     :     0.024161
      dx2y2   :     0.018294
      dxy     :     0.036966
      f0      :     0.001477  f :     0.018176
      f+1     :     0.002684
      f-1     :     0.002120
      f+2     :     0.000788
      f-2     :     0.003842
      f+3     :     0.001839
      f-3     :     0.005426
 23 H s       :     0.610947  s :     0.610947
      pz      :     0.124273  p :     0.405465
      px      :     0.142086
      py      :     0.139106
      dz2     :     0.014136  d :     0.091056
      dxz     :     0.018301
      dyz     :     0.013835
      dx2y2   :     0.021716
      dxy     :     0.023068
 24 H s       :     0.596469  s :     0.596469
      pz      :     0.097408  p :     0.410251
      px      :     0.196722
      py      :     0.116121
      dz2     :     0.008232  d :     0.087262
      dxz     :     0.025000
      dyz     :     0.004559
      dx2y2   :     0.021993
      dxy     :     0.027477
 25 O s       :     3.227760  s :     3.227760
      pz      :     1.338358  p :     4.461244
      px      :     1.468490
      py      :     1.654396
      dz2     :     0.030902  d :     0.089439
      dxz     :     0.020910
      dyz     :     0.009937
      dx2y2   :     0.021902
      dxy     :     0.005788
      f0      :     0.006006  f :     0.019283
      f+1     :     0.003650
      f-1     :     0.002548
      f+2     :     0.002391
      f-2     :     0.000963
      f+3     :     0.002945
      f-3     :     0.000781
 26 H s       :     0.585974  s :     0.585974
      pz      :     0.103265  p :     0.481277
      px      :     0.263516
      py      :     0.114496
      dz2     :     0.015140  d :     0.098229
      dxz     :     0.023565
      dyz     :     0.004345
      dx2y2   :     0.024769
      dxy     :     0.030411
 27 H s       :     0.617165  s :     0.617165
      pz      :     0.155569  p :     0.357263
      px      :     0.090523
      py      :     0.111172
      dz2     :     0.029034  d :     0.089457
      dxz     :     0.027292
      dyz     :     0.029023
      dx2y2   :     0.002101
      dxy     :     0.002007
 28 O s       :     3.175834  s :     3.175834
      pz      :     1.384238  p :     4.352679
      px      :     1.568093
      py      :     1.400347
      dz2     :     0.031640  d :     0.115098
      dxz     :     0.012586
      dyz     :     0.019264
      dx2y2   :     0.036481
      dxy     :     0.015127
      f0      :     0.004788  f :     0.024001
      f+1     :     0.005328
      f-1     :     0.002631
      f+2     :     0.002700
      f-2     :     0.001844
      f+3     :     0.005002
      f-3     :     0.001709
 29 H s       :     0.614043  s :     0.614043
      pz      :     0.173535  p :     0.391231
      px      :     0.123620
      py      :     0.094076
      dz2     :     0.032854  d :     0.101865
      dxz     :     0.031940
      dyz     :     0.027821
      dx2y2   :     0.005369
      dxy     :     0.003881
 30 H s       :     0.621891  s :     0.621891
      pz      :     0.091049  p :     0.377425
      px      :     0.121426
      py      :     0.164950
      dz2     :     0.013914  d :     0.102654
      dxz     :     0.005596
      dyz     :     0.024132
      dx2y2   :     0.028451
      dxy     :     0.030560
 31 O s       :     3.184317  s :     3.184317
      pz      :     1.543102  p :     4.422245
      px      :     1.562379
      py      :     1.316764
      dz2     :     0.007062  d :     0.094155
      dxz     :     0.016293
      dyz     :     0.028272
      dx2y2   :     0.018850
      dxy     :     0.023678
      f0      :     0.002175  f :     0.018962
      f+1     :     0.000613
      f-1     :     0.002084
      f+2     :     0.003652
      f-2     :     0.005658
      f+3     :     0.003863
      f-3     :     0.000917
 32 H s       :     0.610529  s :     0.610529
      pz      :     0.143589  p :     0.485885
      px      :     0.154431
      py      :     0.187865
      dz2     :     0.013979  d :     0.107598
      dxz     :     0.012369
      dyz     :     0.026584
      dx2y2   :     0.029328
      dxy     :     0.025338
 33 H s       :     0.607075  s :     0.607075
      pz      :     0.144121  p :     0.374985
      px      :     0.116816
      py      :     0.114048
      dz2     :     0.025029  d :     0.099329
      dxz     :     0.014758
      dyz     :     0.023200
      dx2y2   :     0.015951
      dxy     :     0.020390
 34 O s       :     3.200399  s :     3.200399
      pz      :     1.310706  p :     4.493444
      px      :     1.648456
      py      :     1.534282
      dz2     :     0.035422  d :     0.088953
      dxz     :     0.004778
      dyz     :     0.034371
      dx2y2   :     0.008645
      dxy     :     0.005736
      f0      :     0.003834  f :     0.016655
      f+1     :     0.001355
      f-1     :     0.005060
      f+2     :     0.003216
      f-2     :     0.001768
      f+3     :     0.000784
      f-3     :     0.000638
 35 H s       :     0.636021  s :     0.636021
      pz      :     0.198410  p :     0.447736
      px      :     0.126260
      py      :     0.123067
      dz2     :     0.029943  d :     0.108792
      dxz     :     0.036123
      dyz     :     0.035870
      dx2y2   :     0.003140
      dxy     :     0.003716
 36 H s       :     0.597514  s :     0.597514
      pz      :     0.113439  p :     0.382984
      px      :     0.104699
      py      :     0.164847
      dz2     :     0.017323  d :     0.082560
      dxz     :     0.012974
      dyz     :     0.020832
      dx2y2   :     0.015299
      dxy     :     0.016131
 37 O s       :     3.205204  s :     3.205204
      pz      :     1.435379  p :     4.476523
      px      :     1.576058
      py      :     1.465086
      dz2     :     0.010346  d :     0.068067
      dxz     :     0.019625
      dyz     :     0.017968
      dx2y2   :     0.016103
      dxy     :     0.004026
      f0      :     0.001854  f :     0.015588
      f+1     :     0.003855
      f-1     :     0.001006
      f+2     :     0.004648
      f-2     :     0.000616
      f+3     :     0.001171
      f-3     :     0.002438
 38 H s       :     0.627154  s :     0.627154
      pz      :     0.144826  p :     0.367184
      px      :     0.134191
      py      :     0.088167
      dz2     :     0.030172  d :     0.095674
      dxz     :     0.025702
      dyz     :     0.018821
      dx2y2   :     0.011031
      dxy     :     0.009948
 39 H s       :     0.635725  s :     0.635725
      pz      :     0.096983  p :     0.372187
      px      :     0.103966
      py      :     0.171237
      dz2     :     0.016013  d :     0.097438
      dxz     :     0.006240
      dyz     :     0.025029
      dx2y2   :     0.024361
      dxy     :     0.025796
 40 O s       :     3.205372  s :     3.205372
      pz      :     1.478996  p :     4.409540
      px      :     1.583704
      py      :     1.346840
      dz2     :     0.009507  d :     0.098359
      dxz     :     0.021930
      dyz     :     0.033952
      dx2y2   :     0.018119
      dxy     :     0.014851
      f0      :     0.003176  f :     0.022112
      f+1     :     0.000705
      f-1     :     0.006148
      f+2     :     0.004900
      f-2     :     0.004060
      f+3     :     0.001964
      f-3     :     0.001159
 41 H s       :     0.590886  s :     0.590886
      pz      :     0.120991  p :     0.359691
      px      :     0.117497
      py      :     0.121204
      dz2     :     0.015182  d :     0.096146
      dxz     :     0.012510
      dyz     :     0.025152
      dx2y2   :     0.022190
      dxy     :     0.021113
 42 H s       :     0.608838  s :     0.608838
      pz      :     0.193285  p :     0.432613
      px      :     0.114739
      py      :     0.124589
      dz2     :     0.032431  d :     0.103985
      dxz     :     0.022605
      dyz     :     0.023721
      dx2y2   :     0.010806
      dxy     :     0.014422
 43 O s       :     3.226713  s :     3.226713
      pz      :     1.534462  p :     4.504701
      px      :     1.518557
      py      :     1.451683
      dz2     :     0.003436  d :     0.069816
      dxz     :     0.021060
      dyz     :     0.024863
      dx2y2   :     0.003095
      dxy     :     0.017362
      f0      :     0.002360  f :     0.016780
      f+1     :     0.002233
      f-1     :     0.003135
      f+2     :     0.000552
      f-2     :     0.006316
      f+3     :     0.001025
      f-3     :     0.001159
 44 H s       :     0.606212  s :     0.606212
      pz      :     0.131706  p :     0.359908
      px      :     0.117502
      py      :     0.110700
      dz2     :     0.017764  d :     0.094587
      dxz     :     0.019553
      dyz     :     0.019533
      dx2y2   :     0.022076
      dxy     :     0.015661
 45 H s       :     0.614143  s :     0.614143
      pz      :     0.135507  p :     0.356421
      px      :     0.104212
      py      :     0.116702
      dz2     :     0.019285  d :     0.093165
      dxz     :     0.017016
      dyz     :     0.022383
      dx2y2   :     0.019770
      dxy     :     0.014710
 46 O s       :     3.214001  s :     3.214001
      pz      :     1.591025  p :     4.544041
      px      :     1.549445
      py      :     1.403570
      dz2     :     0.004944  d :     0.072401
      dxz     :     0.012324
      dyz     :     0.013852
      dx2y2   :     0.011964
      dxy     :     0.029317
      f0      :     0.002025  f :     0.016103
      f+1     :     0.000344
      f-1     :     0.001614
      f+2     :     0.001218
      f-2     :     0.003401
      f+3     :     0.003527
      f-3     :     0.003974
 47 H s       :     0.616116  s :     0.616116
      pz      :     0.120816  p :     0.477637
      px      :     0.218537
      py      :     0.138284
      dz2     :     0.015677  d :     0.102283
      dxz     :     0.023013
      dyz     :     0.011921
      dx2y2   :     0.028072
      dxy     :     0.023600
 48 H s       :     0.604780  s :     0.604780
      pz      :     0.112546  p :     0.356747
      px      :     0.109389
      py      :     0.134812
      dz2     :     0.016193  d :     0.092020
      dxz     :     0.010624
      dyz     :     0.021467
      dx2y2   :     0.019899
      dxy     :     0.023837
 49 O s       :     3.204961  s :     3.204961
      pz      :     1.455819  p :     4.449449
      px      :     1.495008
      py      :     1.498622
      dz2     :     0.003959  d :     0.100473
      dxz     :     0.032741
      dyz     :     0.022806
      dx2y2   :     0.006342
      dxy     :     0.034625
      f0      :     0.003285  f :     0.021730
      f+1     :     0.001354
      f-1     :     0.000723
      f+2     :     0.002192
      f-2     :     0.008736
      f+3     :     0.001490
      f-3     :     0.003950
 50 H s       :     0.613206  s :     0.613206
      pz      :     0.122790  p :     0.373062
      px      :     0.131638
      py      :     0.118634
      dz2     :     0.024364  d :     0.099282
      dxz     :     0.021114
      dyz     :     0.017402
      dx2y2   :     0.017909
      dxy     :     0.018494
 51 H s       :     0.558346  s :     0.558346
      pz      :     0.143306  p :     0.480484
      px      :     0.205013
      py      :     0.132165
      dz2     :     0.017438  d :     0.091199
      dxz     :     0.021074
      dyz     :     0.011994
      dx2y2   :     0.020622
      dxy     :     0.020071
 52 O s       :     3.221652  s :     3.221652
      pz      :     1.613774  p :     4.530338
      px      :     1.300829
      py      :     1.615734
      dz2     :     0.010700  d :     0.071980
      dxz     :     0.019627
      dyz     :     0.003764
      dx2y2   :     0.014004
      dxy     :     0.023886
      f0      :     0.001517  f :     0.016983
      f+1     :     0.001441
      f-1     :     0.001183
      f+2     :     0.002699
      f-2     :     0.004934
      f+3     :     0.000509
      f-3     :     0.004701
 53 H s       :     0.630741  s :     0.630741
      pz      :     0.116617  p :     0.386729
      px      :     0.135251
      py      :     0.134861
      dz2     :     0.010720  d :     0.102182
      dxz     :     0.027223
      dyz     :     0.008263
      dx2y2   :     0.027314
      dxy     :     0.028662
 54 H s       :     0.612632  s :     0.612632
      pz      :     0.127805  p :     0.356068
      px      :     0.116260
      py      :     0.112003
      dz2     :     0.019231  d :     0.091123
      dxz     :     0.022215
      dyz     :     0.012405
      dx2y2   :     0.016097
      dxy     :     0.021174
 55 O s       :     3.206055  s :     3.206055
      pz      :     1.660585  p :     4.489605
      px      :     1.533741
      py      :     1.295279
      dz2     :     0.009421  d :     0.077870
      dxz     :     0.012504
      dyz     :     0.008533
      dx2y2   :     0.015465
      dxy     :     0.031947
      f0      :     0.001444  f :     0.016725
      f+1     :     0.001597
      f-1     :     0.001696
      f+2     :     0.001651
      f-2     :     0.001746
      f+3     :     0.005577
      f-3     :     0.003013
 56 H s       :     0.613800  s :     0.613800
      pz      :     0.106905  p :     0.359545
      px      :     0.141293
      py      :     0.111348
      dz2     :     0.008552  d :     0.094320
      dxz     :     0.014866
      dyz     :     0.018737
      dx2y2   :     0.026710
      dxy     :     0.025455
 57 H s       :     0.630324  s :     0.630324
      pz      :     0.117374  p :     0.382413
      px      :     0.112952
      py      :     0.152087
      dz2     :     0.011207  d :     0.095208
      dxz     :     0.006130
      dyz     :     0.028026
      dx2y2   :     0.021045
      dxy     :     0.028799
 58 O s       :     3.197430  s :     3.197430
      pz      :     1.308329  p :     4.515687
      px      :     1.635559
      py      :     1.571799
      dz2     :     0.015050  d :     0.072047
      dxz     :     0.012224
      dyz     :     0.034800
      dx2y2   :     0.002864
      dxy     :     0.007108
      f0      :     0.000933  f :     0.016534
      f+1     :     0.001716
      f-1     :     0.006629
      f+2     :     0.002588
      f-2     :     0.003558
      f+3     :     0.000414
      f-3     :     0.000695
 59 H s       :     0.638268  s :     0.638268
      pz      :     0.143812  p :     0.423660
      px      :     0.123883
      py      :     0.155965
      dz2     :     0.029300  d :     0.108778
      dxz     :     0.026564
      dyz     :     0.029311
      dx2y2   :     0.011204
      dxy     :     0.012398
 60 H s       :     0.605610  s :     0.605610
      pz      :     0.145458  p :     0.432987
      px      :     0.137273
      py      :     0.150256
      dz2     :     0.022434  d :     0.092005
      dxz     :     0.019514
      dyz     :     0.022435
      dx2y2   :     0.014465
      dxy     :     0.013156
 61 O s       :     3.227604  s :     3.227604
      pz      :     1.553308  p :     4.523900
      px      :     1.471166
      py      :     1.499427
      dz2     :     0.007811  d :     0.076666
      dxz     :     0.010239
      dyz     :     0.022738
      dx2y2   :     0.031209
      dxy     :     0.004668
      f0      :     0.001557  f :     0.018076
      f+1     :     0.001539
      f-1     :     0.001924
      f+2     :     0.005664
      f-2     :     0.000714
      f+3     :     0.004343
      f-3     :     0.002335
 62 H s       :     0.620587  s :     0.620587
      pz      :     0.109047  p :     0.432241
      px      :     0.224403
      py      :     0.098791
      dz2     :     0.012886  d :     0.100895
      dxz     :     0.030424
      dyz     :     0.003307
      dx2y2   :     0.026059
      dxy     :     0.028219
 63 H s       :     0.611619  s :     0.611619
      pz      :     0.146357  p :     0.392119
      px      :     0.086743
      py      :     0.159019
      dz2     :     0.022541  d :     0.091337
      dxz     :     0.010865
      dyz     :     0.023373
      dx2y2   :     0.017315
      dxy     :     0.017243
 64 O s       :     3.224178  s :     3.224178
      pz      :     1.517050  p :     4.533963
      px      :     1.599482
      py      :     1.417431
      dz2     :     0.011815  d :     0.063251
      dxz     :     0.009129
      dyz     :     0.023648
      dx2y2   :     0.004811
      dxy     :     0.013849
      f0      :     0.002865  f :     0.016868
      f+1     :     0.001832
      f-1     :     0.005290
      f+2     :     0.001047
      f-2     :     0.002894
      f+3     :     0.001903
      f-3     :     0.001037
 65 H s       :     0.598874  s :     0.598874
      pz      :     0.207295  p :     0.429907
      px      :     0.107777
      py      :     0.114836
      dz2     :     0.028649  d :     0.089627
      dxz     :     0.021484
      dyz     :     0.021756
      dx2y2   :     0.009488
      dxy     :     0.008250
 66 H s       :     0.630978  s :     0.630978
      pz      :     0.120168  p :     0.393860
      px      :     0.128178
      py      :     0.145513
      dz2     :     0.011313  d :     0.103221
      dxz     :     0.011427
      dyz     :     0.026196
      dx2y2   :     0.029602
      dxy     :     0.024683
 67 O s       :     3.164506  s :     3.164506
      pz      :     1.485505  p :     4.405950
      px      :     1.430430
      py      :     1.490015
      dz2     :     0.017025  d :     0.116547
      dxz     :     0.010208
      dyz     :     0.045490
      dx2y2   :     0.022800
      dxy     :     0.021023
      f0      :     0.000294  f :     0.018560
      f+1     :     0.002754
      f-1     :     0.005025
      f+2     :     0.004169
      f-2     :     0.001405
      f+3     :     0.001853
      f-3     :     0.003060
 68 H s       :     0.587343  s :     0.587343
      pz      :     0.090886  p :     0.433474
      px      :     0.224361
      py      :     0.118227
      dz2     :     0.008375  d :     0.093534
      dxz     :     0.024962
      dyz     :     0.005596
      dx2y2   :     0.029214
      dxy     :     0.025388
 69 H s       :     0.641715  s :     0.641715
      pz      :     0.155922  p :     0.396145
      px      :     0.095214
      py      :     0.145010
      dz2     :     0.032681  d :     0.108456
      dxz     :     0.017447
      dyz     :     0.026532
      dx2y2   :     0.017389
      dxy     :     0.014407
 70 O s       :     3.180240  s :     3.180240
      pz      :     1.550963  p :     4.450188
      px      :     1.407768
      py      :     1.491457
      dz2     :     0.007204  d :     0.067661
      dxz     :     0.020489
      dyz     :     0.005203
      dx2y2   :     0.013856
      dxy     :     0.020909
      f0      :     0.000717  f :     0.017042
      f+1     :     0.002321
      f-1     :     0.002210
      f+2     :     0.002690
      f-2     :     0.002097
      f+3     :     0.005412
      f-3     :     0.001595
 71 H s       :     0.633022  s :     0.633022
      pz      :     0.152440  p :     0.421654
      px      :     0.157690
      py      :     0.111524
      dz2     :     0.026919  d :     0.102525
      dxz     :     0.023740
      dyz     :     0.013606
      dx2y2   :     0.016430
      dxy     :     0.021830
 72 H s       :     0.642080  s :     0.642080
      pz      :     0.115044  p :     0.409698
      px      :     0.113733
      py      :     0.180921
      dz2     :     0.010200  d :     0.106429
      dxz     :     0.010362
      dyz     :     0.025608
      dx2y2   :     0.034708
      dxy     :     0.025552
 73 O s       :     3.204009  s :     3.204009
      pz      :     1.326806  p :     4.417733
      px      :     1.626026
      py      :     1.464901
      dz2     :     0.036933  d :     0.087206
      dxz     :     0.004961
      dyz     :     0.018027
      dx2y2   :     0.020128
      dxy     :     0.007157
      f0      :     0.007173  f :     0.018134
      f+1     :     0.000774
      f-1     :     0.003098
      f+2     :     0.003017
      f-2     :     0.000636
      f+3     :     0.001319
      f-3     :     0.002117
 74 H s       :     0.620380  s :     0.620380
      pz      :     0.096121  p :     0.407304
      px      :     0.118831
      py      :     0.192352
      dz2     :     0.017096  d :     0.097518
      dxz     :     0.006863
      dyz     :     0.021676
      dx2y2   :     0.024227
      dxy     :     0.027655
 75 H s       :     0.631176  s :     0.631176
      pz      :     0.175621  p :     0.395089
      px      :     0.118032
      py      :     0.101437
      dz2     :     0.031077  d :     0.099681
      dxz     :     0.035070
      dyz     :     0.032098
      dx2y2   :     0.000503
      dxy     :     0.000933
 76 O s       :     3.223814  s :     3.223814
      pz      :     1.648288  p :     4.500713
      px      :     1.493464
      py      :     1.358961
      dz2     :     0.016499  d :     0.098855
      dxz     :     0.010780
      dyz     :     0.004997
      dx2y2   :     0.038350
      dxy     :     0.028229
      f0      :     0.001258  f :     0.019988
      f+1     :     0.001681
      f-1     :     0.002149
      f+2     :     0.001997
      f-2     :     0.001915
      f+3     :     0.005042
      f-3     :     0.005946
 77 H s       :     0.609398  s :     0.609398
      pz      :     0.105839  p :     0.412894
      px      :     0.113972
      py      :     0.193084
      dz2     :     0.007954  d :     0.097171
      dxz     :     0.001594
      dyz     :     0.030534
      dx2y2   :     0.024527
      dxy     :     0.032563
 78 H s       :     0.610637  s :     0.610637
      pz      :     0.116346  p :     0.347830
      px      :     0.152271
      py      :     0.079212
      dz2     :     0.016471  d :     0.091781
      dxz     :     0.023627
      dyz     :     0.009037
      dx2y2   :     0.024238
      dxy     :     0.018408
 79 O s       :     3.165994  s :     3.165994
      pz      :     1.405841  p :     4.500701
      px      :     1.523931
      py      :     1.570929
      dz2     :     0.009018  d :     0.068927
      dxz     :     0.021890
      dyz     :     0.023594
      dx2y2   :     0.005259
      dxy     :     0.009166
      f0      :     0.002059  f :     0.015175
      f+1     :     0.000642
      f-1     :     0.003796
      f+2     :     0.002276
      f-2     :     0.004107
      f+3     :     0.000570
      f-3     :     0.001724
 80 H s       :     0.631301  s :     0.631301
      pz      :     0.176450  p :     0.449893
      px      :     0.117745
      py      :     0.155697
      dz2     :     0.031277  d :     0.107040
      dxz     :     0.021771
      dyz     :     0.026938
      dx2y2   :     0.013535
      dxy     :     0.013520
 81 H s       :     0.621405  s :     0.621405
      pz      :     0.115205  p :     0.390917
      px      :     0.149308
      py      :     0.126405
      dz2     :     0.023500  d :     0.105072
      dxz     :     0.020514
      dyz     :     0.017728
      dx2y2   :     0.022394
      dxy     :     0.020937
 82 O s       :     3.189995  s :     3.189995
      pz      :     1.628255  p :     4.438096
      px      :     1.392448
      py      :     1.417393
      dz2     :     0.013125  d :     0.089773
      dxz     :     0.013357
      dyz     :     0.004183
      dx2y2   :     0.038741
      dxy     :     0.020367
      f0      :     0.001520  f :     0.019877
      f+1     :     0.001162
      f-1     :     0.001660
      f+2     :     0.004650
      f-2     :     0.001223
      f+3     :     0.005179
      f-3     :     0.004483
 83 H s       :     0.628643  s :     0.628643
      pz      :     0.130010  p :     0.374386
      px      :     0.157225
      py      :     0.087151
      dz2     :     0.016839  d :     0.099285
      dxz     :     0.030200
      dyz     :     0.005125
      dx2y2   :     0.022794
      dxy     :     0.024327
 84 H s       :     0.634510  s :     0.634510
      pz      :     0.123101  p :     0.397698
      px      :     0.093035
      py      :     0.181561
      dz2     :     0.009855  d :     0.105074
      dxz     :     0.003761
      dyz     :     0.033763
      dx2y2   :     0.030463
      dxy     :     0.027232
 85 O s       :     3.183855  s :     3.183855
      pz      :     1.313544  p :     4.428160
      px      :     1.596239
      py      :     1.518376
      dz2     :     0.018074  d :     0.100382
      dxz     :     0.011239
      dyz     :     0.039627
      dx2y2   :     0.005745
      dxy     :     0.025696
      f0      :     0.001223  f :     0.020433
      f+1     :     0.001710
      f-1     :     0.007423
      f+2     :     0.003271
      f-2     :     0.003631
      f+3     :     0.000978
      f-3     :     0.002197
 86 H s       :     0.633480  s :     0.633480
      pz      :     0.119128  p :     0.390645
      px      :     0.130680
      py      :     0.140837
      dz2     :     0.025360  d :     0.103960
      dxz     :     0.020716
      dyz     :     0.025126
      dx2y2   :     0.016876
      dxy     :     0.015881
 87 H s       :     0.612344  s :     0.612344
      pz      :     0.123241  p :     0.346245
      px      :     0.097708
      py      :     0.125296
      dz2     :     0.024761  d :     0.092559
      dxz     :     0.021452
      dyz     :     0.027393
      dx2y2   :     0.008911
      dxy     :     0.010043
 88 O s       :     3.176665  s :     3.176665
      pz      :     1.427118  p :     4.478054
      px      :     1.428151
      py      :     1.622784
      dz2     :     0.023829  d :     0.073878
      dxz     :     0.011821
      dyz     :     0.008585
      dx2y2   :     0.023070
      dxy     :     0.006573
      f0      :     0.003125  f :     0.015722
      f+1     :     0.002548
      f-1     :     0.003281
      f+2     :     0.000998
      f-2     :     0.001657
      f+3     :     0.002387
      f-3     :     0.001725
 89 H s       :     0.638627  s :     0.638627
      pz      :     0.172581  p :     0.398656
      px      :     0.093900
      py      :     0.132175
      dz2     :     0.036062  d :     0.106519
      dxz     :     0.026008
      dyz     :     0.032843
      dx2y2   :     0.006461
      dxy     :     0.005146
 90 H s       :     0.615786  s :     0.615786
      pz      :     0.090089  p :     0.445251
      px      :     0.235195
      py      :     0.119967
      dz2     :     0.012652  d :     0.100313
      dxz     :     0.026096
      dyz     :     0.003324
      dx2y2   :     0.025879
      dxy     :     0.032362
 91 O s       :     3.186993  s :     3.186993
      pz      :     1.525682  p :     4.429403
      px      :     1.413005
      py      :     1.490717
      dz2     :     0.005389  d :     0.103403
      dxz     :     0.029085
      dyz     :     0.034921
      dx2y2   :     0.013431
      dxy     :     0.020576
      f0      :     0.002440  f :     0.017115
      f+1     :     0.001283
      f-1     :     0.001707
      f+2     :     0.003025
      f-2     :     0.005618
      f+3     :     0.001762
      f-3     :     0.001280
 92 H s       :     0.611065  s :     0.611065
      pz      :     0.118626  p :     0.362632
      px      :     0.144068
      py      :     0.099938
      dz2     :     0.014445  d :     0.096490
      dxz     :     0.025550
      dyz     :     0.011086
      dx2y2   :     0.025044
      dxy     :     0.020366
 93 H s       :     0.613371  s :     0.613371
      pz      :     0.140760  p :     0.389991
      px      :     0.105241
      py      :     0.143990
      dz2     :     0.019464  d :     0.096033
      dxz     :     0.016048
      dyz     :     0.022350
      dx2y2   :     0.022536
      dxy     :     0.015635
 94 O s       :     3.185063  s :     3.185063
      pz      :     1.495883  p :     4.437600
      px      :     1.404638
      py      :     1.537079
      dz2     :     0.015975  d :     0.080213
      dxz     :     0.013505
      dyz     :     0.021919
      dx2y2   :     0.024574
      dxy     :     0.004240
      f0      :     0.002886  f :     0.016843
      f+1     :     0.000904
      f-1     :     0.002259
      f+2     :     0.004391
      f-2     :     0.001105
      f+3     :     0.003440
      f-3     :     0.001857
 95 H s       :     0.620533  s :     0.620533
      pz      :     0.100539  p :     0.363628
      px      :     0.166586
      py      :     0.096503
      dz2     :     0.014727  d :     0.094779
      dxz     :     0.026442
      dyz     :     0.004629
      dx2y2   :     0.023245
      dxy     :     0.025737
 96 H s       :     0.637185  s :     0.637185
      pz      :     0.141308  p :     0.400996
      px      :     0.093883
      py      :     0.165805
      dz2     :     0.028530  d :     0.107263
      dxz     :     0.012877
      dyz     :     0.026521
      dx2y2   :     0.021399
      dxy     :     0.017936
 97 O s       :     3.154549  s :     3.154549
      pz      :     1.347507  p :     4.424179
      px      :     1.501896
      py      :     1.574776
      dz2     :     0.018301  d :     0.082469
      dxz     :     0.030068
      dyz     :     0.014077
      dx2y2   :     0.005132
      dxy     :     0.014892
      f0      :     0.002537  f :     0.016664
      f+1     :     0.004676
      f-1     :     0.001257
      f+2     :     0.003075
      f-2     :     0.002960
      f+3     :     0.000430
      f-3     :     0.001730
 98 H s       :     0.631873  s :     0.631873
      pz      :     0.165578  p :     0.422534
      px      :     0.128402
      py      :     0.128554
      dz2     :     0.031152  d :     0.106281
      dxz     :     0.030162
      dyz     :     0.027331
      dx2y2   :     0.008110
      dxy     :     0.009527
 99 H s       :     0.630328  s :     0.630328
      pz      :     0.109609  p :     0.401032
      px      :     0.163278
      py      :     0.128145
      dz2     :     0.024056  d :     0.107860
      dxz     :     0.023464
      dyz     :     0.014608
      dx2y2   :     0.022650
      dxy     :     0.023081
100 O s       :     3.201304  s :     3.201304
      pz      :     1.310339  p :     4.456335
      px      :     1.518001
      py      :     1.627996
      dz2     :     0.025248  d :     0.092368
      dxz     :     0.032097
      dyz     :     0.007936
      dx2y2   :     0.008953
      dxy     :     0.018135
      f0      :     0.004934  f :     0.017953
      f+1     :     0.004628
      f-1     :     0.000578
      f+2     :     0.001856
      f-2     :     0.003199
      f+3     :     0.000441
      f-3     :     0.002317
101 H s       :     0.623305  s :     0.623305
      pz      :     0.152154  p :     0.359488
      px      :     0.102582
      py      :     0.104751
      dz2     :     0.029705  d :     0.094486
      dxz     :     0.030333
      dyz     :     0.029958
      dx2y2   :     0.002060
      dxy     :     0.002429
102 H s       :     0.592989  s :     0.592989
      pz      :     0.124844  p :     0.462663
      px      :     0.210607
      py      :     0.127212
      dz2     :     0.018153  d :     0.091745
      dxz     :     0.020081
      dyz     :     0.012713
      dx2y2   :     0.020925
      dxy     :     0.019873
103 O s       :     3.168387  s :     3.168387
      pz      :     1.455428  p :     4.438685
      px      :     1.495308
      py      :     1.487949
      dz2     :     0.026413  d :     0.075855
      dxz     :     0.003368
      dyz     :     0.014242
      dx2y2   :     0.013744
      dxy     :     0.018088
      f0      :     0.002045  f :     0.015602
      f+1     :     0.002361
      f-1     :     0.004314
      f+2     :     0.001100
      f-2     :     0.000541
      f+3     :     0.002269
      f-3     :     0.002973
104 H s       :     0.639277  s :     0.639277
      pz      :     0.177705  p :     0.400797
      px      :     0.104408
      py      :     0.118684
      dz2     :     0.037262  d :     0.107055
      dxz     :     0.027156
      dyz     :     0.028132
      dx2y2   :     0.006603
      dxy     :     0.007902
105 H s       :     0.625947  s :     0.625947
      pz      :     0.088922  p :     0.377070
      px      :     0.154102
      py      :     0.134046
      dz2     :     0.010482  d :     0.100496
      dxz     :     0.015865
      dyz     :     0.013428
      dx2y2   :     0.035231
      dxy     :     0.025490
106 O s       :     3.168739  s :     3.168739
      pz      :     1.346255  p :     4.413479
      px      :     1.567312
      py      :     1.499912
      dz2     :     0.017936  d :     0.108138
      dxz     :     0.015787
      dyz     :     0.051240
      dx2y2   :     0.013125
      dxy     :     0.010051
      f0      :     0.002643  f :     0.019891
      f+1     :     0.000231
      f-1     :     0.005684
      f+2     :     0.005258
      f-2     :     0.003558
      f+3     :     0.002043
      f-3     :     0.000476
107 H s       :     0.599879  s :     0.599879
      pz      :     0.194578  p :     0.502660
      px      :     0.118898
      py      :     0.189184
      dz2     :     0.029142  d :     0.107571
      dxz     :     0.022986
      dyz     :     0.028515
      dx2y2   :     0.012499
      dxy     :     0.014429
108 H s       :     0.615889  s :     0.615889
      pz      :     0.122981  p :     0.424755
      px      :     0.126828
      py      :     0.174946
      dz2     :     0.024877  d :     0.108246
      dxz     :     0.015074
      dyz     :     0.023556
      dx2y2   :     0.022429
      dxy     :     0.022310
109 O s       :     3.168176  s :     3.168176
      pz      :     1.573356  p :     4.410935
      px      :     1.315039
      py      :     1.522540
      dz2     :     0.014822  d :     0.092287
      dxz     :     0.016127
      dyz     :     0.014577
      dx2y2   :     0.014715
      dxy     :     0.032046
      f0      :     0.001652  f :     0.019548
      f+1     :     0.000943
      f-1     :     0.002573
      f+2     :     0.002244
      f-2     :     0.003802
      f+3     :     0.004225
      f-3     :     0.004108
110 H s       :     0.622397  s :     0.622397
      pz      :     0.142660  p :     0.446620
      px      :     0.171431
      py      :     0.132529
      dz2     :     0.020223  d :     0.106868
      dxz     :     0.026696
      dyz     :     0.010333
      dx2y2   :     0.021219
      dxy     :     0.028398
111 H s       :     0.628879  s :     0.628879
      pz      :     0.119601  p :     0.396834
      px      :     0.114208
      py      :     0.163025
      dz2     :     0.009646  d :     0.107664
      dxz     :     0.018439
      dyz     :     0.020078
      dx2y2   :     0.035216
      dxy     :     0.024285
112 O s       :     3.201058  s :     3.201058
      pz      :     1.666551  p :     4.460661
      px      :     1.377380
      py      :     1.416730
      dz2     :     0.010391  d :     0.072811
      dxz     :     0.006613
      dyz     :     0.003895
      dx2y2   :     0.040664
      dxy     :     0.011247
      f0      :     0.001240  f :     0.017976
      f+1     :     0.001828
      f-1     :     0.001838
      f+2     :     0.000724
      f-2     :     0.000583
      f+3     :     0.007010
      f-3     :     0.004755
113 H s       :     0.638794  s :     0.638794
      pz      :     0.121778  p :     0.387381
      px      :     0.087240
      py      :     0.178363
      dz2     :     0.008563  d :     0.102182
      dxz     :     0.002062
      dyz     :     0.035259
      dx2y2   :     0.029730
      dxy     :     0.026568
114 H s       :     0.614477  s :     0.614477
      pz      :     0.115225  p :     0.393173
      px      :     0.193632
      py      :     0.084316
      dz2     :     0.009072  d :     0.094967
      dxz     :     0.033524
      dyz     :     0.000611
      dx2y2   :     0.025240
      dxy     :     0.026520
115 O s       :     3.165099  s :     3.165099
      pz      :     1.407303  p :     4.401500
      px      :     1.389080
      py      :     1.605118
      dz2     :     0.029065  d :     0.107931
      dxz     :     0.016077
      dyz     :     0.032696
      dx2y2   :     0.024236
      dxy     :     0.005856
      f0      :     0.003740  f :     0.018841
      f+1     :     0.003936
      f-1     :     0.003858
      f+2     :     0.001520
      f-2     :     0.001469
      f+3     :     0.003350
      f-3     :     0.000968
116 H s       :     0.615250  s :     0.615250
      pz      :     0.188277  p :     0.403743
      px      :     0.089151
      py      :     0.126315
      dz2     :     0.035626  d :     0.099340
      dxz     :     0.022944
      dyz     :     0.030439
      dx2y2   :     0.005744
      dxy     :     0.004586
117 H s       :     0.626462  s :     0.626462
      pz      :     0.090243  p :     0.387109
      px      :     0.179209
      py      :     0.117657
      dz2     :     0.011194  d :     0.105105
      dxz     :     0.029251
      dyz     :     0.001312
      dx2y2   :     0.026476
      dxy     :     0.036873
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 
616 Q 
617 Q 
618 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      6.6055     6.0000    -0.6055     3.6647     3.6647     0.0000
  1 H      0.7531     1.0000     0.2469     0.8947     0.8947    -0.0000
  2 H      0.7253     1.0000     0.2747     0.8881     0.8881     0.0000
  3 C      6.0189     6.0000    -0.0189     3.3048     3.3048     0.0000
  4 H      0.7950     1.0000     0.2050     0.9495     0.9495     0.0000
  5 H      0.8795     1.0000     0.1205     1.0033     1.0033     0.0000
  6 C      6.1007     6.0000    -0.1007     3.4281     3.4281     0.0000
  7 H      0.8504     1.0000     0.1496     0.9688     0.9688     0.0000
  8 H      0.8401     1.0000     0.1599     1.0717     1.0717    -0.0000
  9 C      6.4395     6.0000    -0.4395     3.5471     3.5471    -0.0000
 10 H      0.7466     1.0000     0.2534     0.9308     0.9308     0.0000
 11 H      0.8279     1.0000     0.1721     0.9369     0.9369    -0.0000
 12 O      8.5852     8.0000    -0.5852     1.8454     1.8454    -0.0000
 13 H      0.7164     1.0000     0.2836     0.9243     0.9243     0.0000
 14 O      8.5182     8.0000    -0.5182     1.7835     1.7835    -0.0000
 15 H      0.7394     1.0000     0.2606     0.9708     0.9708    -0.0000
 16 O      8.5444     8.0000    -0.5444     1.9402     1.9402     0.0000
 17 H      0.7329     1.0000     0.2671     0.9950     0.9950     0.0000
 18 H      0.7689     1.0000     0.2311     0.9890     0.9890     0.0000
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540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9783 B(  0-C ,  2-H ) :   0.9843 B(  0-C ,  3-C ) :   0.5652 
B(  0-C ,  6-C ) :   0.1063 B(  0-C , 14-O ) :   0.8226 B(  0-C , 16-O ) :  -0.1133 
B(  3-C ,  4-H ) :   0.9231 B(  3-C ,  5-H ) :   1.0129 B(  3-C ,  6-C ) :   0.7910 
B(  3-C , 14-O ) :  -0.1207 B(  6-C ,  7-H ) :   0.9970 B(  6-C ,  8-H ) :   0.9989 
B(  6-C ,  9-C ) :   0.5911 B(  6-C ,100-O ) :   0.1133 B(  9-C , 10-H ) :   1.0730 
B(  9-C , 11-H ) :   0.9527 B(  9-C , 12-O ) :   0.7795 B( 12-O , 13-H ) :   0.9486 
B( 14-O , 15-H ) :   0.9727 B( 14-O , 16-O ) :   0.1451 B( 16-O , 17-H ) :   0.9114 
B( 16-O , 18-H ) :   0.9598 B( 19-O , 20-H ) :   0.9021 B( 19-O , 21-H ) :   0.9711 
B( 22-O , 23-H ) :   0.8935 B( 22-O , 24-H ) :   0.8576 B( 25-O , 26-H ) :   0.8454 
B( 25-O , 27-H ) :   0.9564 B( 28-O , 29-H ) :   0.9553 B( 28-O , 30-H ) :   0.9805 
B( 31-O , 32-H ) :   0.9144 B( 31-O , 33-H ) :   0.9176 B( 34-O , 35-H ) :   0.9614 
B( 34-O , 36-H ) :   0.9099 B( 37-O , 38-H ) :   0.9498 B( 37-O , 39-H ) :   0.9709 
B( 40-O , 41-H ) :   0.9047 B( 40-O , 42-H ) :   0.9391 B( 43-O , 44-H ) :   0.9228 
B( 43-O , 45-H ) :   0.9354 B( 46-O , 47-H ) :   0.9252 B( 46-O , 48-H ) :   0.9164 
B( 49-O , 50-H ) :   0.9413 B( 49-O , 51-H ) :   0.8070 B( 52-O , 53-H ) :   0.9038 
B( 52-O , 54-H ) :   0.9318 B( 55-O , 56-H ) :   0.8780 B( 55-O , 57-H ) :   0.9518 
B( 58-O , 59-H ) :   1.0261 B( 58-O , 60-H ) :   0.8513 B( 61-O , 62-H ) :   0.9462 
B( 61-O , 63-H ) :   0.9179 B( 64-O , 65-H ) :   0.8348 B( 64-O , 66-H ) :   0.9196 
B( 67-O , 68-H ) :   0.8162 B( 67-O , 69-H ) :   0.9597 B( 67-O ,107-H ) :   0.1031 
B( 70-O , 71-H ) :   0.9357 B( 70-O , 72-H ) :   0.9593 B( 73-O , 74-H ) :   0.8817 
B( 73-O , 75-H ) :   0.8957 B( 76-O , 77-H ) :   0.8509 B( 76-O , 78-H ) :   0.9292 
B( 79-O , 80-H ) :   0.9083 B( 79-O , 81-H ) :   0.9429 B( 82-O , 83-H ) :   0.9621 
B( 82-O , 84-H ) :   0.9286 B( 85-O , 86-H ) :   0.9387 B( 85-O , 87-H ) :   0.9324 
B( 88-O , 89-H ) :   0.9130 B( 88-O , 90-H ) :   0.9014 B( 91-O , 92-H ) :   0.9379 
B( 91-O , 93-H ) :   0.9520 B( 94-O , 95-H ) :   0.9089 B( 94-O , 96-H ) :   0.9619 
B( 97-O , 98-H ) :   0.9959 B( 97-O , 99-H ) :   0.9633 B(100-O ,101-H ) :   0.9552 
B(100-O ,102-H ) :   0.8833 B(103-O ,104-H ) :   0.9368 B(103-O ,105-H ) :   0.9418 
B(106-O ,107-H ) :   0.9457 B(106-O ,108-H ) :   0.9203 B(109-O ,110-H ) :   0.9203 
B(109-O ,111-H ) :   0.9876 B(112-O ,113-H ) :   0.9765 B(112-O ,114-H ) :   0.9308 
B(115-O ,116-H ) :   0.9194 B(115-O ,117-H ) :   0.9648 

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

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

Total SCF time: 0 days 0 hours 12 min 16 sec 

Total time                  ....     736.502 sec
Sum of individual times     ....     714.614 sec  ( 97.0%)

Fock matrix formation       ....     636.801 sec  ( 86.5%)
  Split-RI-J                ....      51.139 sec  (  8.0% of F)
  Chain of spheres X        ....     542.757 sec  ( 85.2% of F)
  XC integration            ....      34.552 sec  (  5.4% of F)
    Basis function eval.    ....       6.171 sec  ( 17.9% of XC)
    Density eval.           ....      14.665 sec  ( 42.4% of XC)
    XC-Functional eval.     ....       0.291 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.055 sec  ( 26.2% of XC)
Diagonalization             ....      13.233 sec  (  1.8%)
Density matrix formation    ....       2.484 sec  (  0.3%)
Population analysis         ....       4.465 sec  (  0.6%)
Initial guess               ....       6.996 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.861 sec  (  1.9%)
SOSCF solution              ....      11.098 sec  (  1.5%)
Grid generation             ....      25.677 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1318.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -3069.537104658240
-------------------------   --------------------



           ************************************************************
           *        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                  ...  619
Basis set dimensions             ... 2932
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 ( 28.3 sec)
RI-J gradient            (SHARK) ... done ( 12.8 sec)
COSX-gradient                    ... done (162.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :    0.018360235    0.014656272    0.030078789
   2   H   :   -0.003527127   -0.006747297   -0.023812614
   3   H   :    0.000467639   -0.000726621    0.001598394
   4   C   :   -0.031371075   -0.000947580   -0.018406790
   5   H   :    0.016400395   -0.014769910   -0.023202462
   6   H   :    0.007758648    0.014070748    0.008014935
   7   C   :    0.001972671    0.011190398    0.026328099
   8   H   :   -0.008531824    0.000453929   -0.004048891
   9   H   :   -0.004882156   -0.006604270   -0.004319568
  10   C   :   -0.015756446    0.021160806    0.025760525
  11   H   :    0.002066680   -0.015655482    0.003889287
  12   H   :    0.007088096   -0.019109038   -0.011177517
  13   O   :    0.009134740   -0.020684043   -0.002597572
  14   H   :   -0.004201024    0.012391546    0.006294396
  15   O   :   -0.015690926    0.035264412   -0.004272353
  16   H   :    0.017897325   -0.019190820   -0.002942328
  17   O   :    0.018959344    0.006663189   -0.031214644
  18   H   :   -0.024935752    0.000897940    0.023634597
  19   H   :    0.009227868   -0.000246595    0.008576662
  20   O   :    0.037947324    0.001555144   -0.045240224
  21   H   :   -0.022390394   -0.023640533    0.010271735
  22   H   :   -0.015324560    0.018431922    0.033204247
  23   O   :   -0.009488948    0.004665670    0.007147865
  24   H   :   -0.022892042   -0.011465153   -0.003829897
  25   H   :    0.028915906    0.005029507   -0.007708949
  26   O   :    0.009286330    0.010924700    0.039246427
  27   H   :    0.001584239    0.000714974   -0.015325823
  28   H   :   -0.014648453   -0.009390250   -0.025001686
  29   O   :    0.002552417   -0.011977879    0.004406238
  30   H   :   -0.001444878    0.015815250    0.017037695
  31   H   :   -0.000995800   -0.007683408   -0.015982112
  32   O   :   -0.006228750    0.024269904   -0.005043260
  33   H   :    0.008804253   -0.030722785    0.001869261
  34   H   :   -0.005264220    0.024224168    0.008538773
  35   O   :   -0.010783239   -0.010620811    0.054653723
  36   H   :   -0.007157607   -0.009599852   -0.023307264
  37   H   :    0.012729869    0.029801168   -0.027635871
  38   O   :    0.003348616   -0.006043524   -0.004336005
  39   H   :   -0.003801837    0.005471653   -0.005449925
  40   H   :    0.003381195   -0.003924472    0.012238307
  41   O   :    0.009839616   -0.025952908    0.010665222
  42   H   :   -0.007010733   -0.023619034   -0.005285064
  43   H   :   -0.015491428    0.023912513    0.008394948
  44   O   :    0.005041631    0.008111214    0.012757660
  45   H   :    0.005853526   -0.002296873    0.004028053
  46   H   :   -0.003206714   -0.004852536   -0.011650613
  47   O   :   -0.016272775   -0.023473550   -0.014776143
  48   H   :    0.006972885    0.008301520    0.001349591
  49   H   :   -0.005992474    0.001034959   -0.003109077
  50   O   :   -0.012680806    0.007812056    0.005545716
  51   H   :   -0.001257037   -0.005293924   -0.018033967
  52   H   :    0.015315535   -0.001818177   -0.000654364
  53   O   :   -0.009897935   -0.000610913   -0.001724385
  54   H   :    0.009481543   -0.010878553   -0.009969983
  55   H   :    0.016368188    0.010572098    0.018592254
  56   O   :    0.002328493   -0.003898568    0.011192453
  57   H   :   -0.003956404    0.002838628    0.000099393
  58   H   :   -0.000345031   -0.011829622   -0.003344573
  59   O   :   -0.002931765    0.027748295    0.041670341
  60   H   :   -0.002989570   -0.017864702   -0.031880928
  61   H   :    0.004858342    0.000458676   -0.005178670
  62   O   :    0.008085530    0.024720768   -0.003960688
  63   H   :   -0.009274314   -0.008151473    0.003264885
  64   H   :    0.009894987   -0.022414085    0.006818328
  65   O   :   -0.005028235    0.017270126    0.005810719
  66   H   :   -0.001328591   -0.005883611   -0.015212213
  67   H   :    0.009556641   -0.019853361    0.007551396
  68   O   :   -0.000497882    0.026283398    0.038287925
  69   H   :    0.011673565   -0.006072293   -0.024675042
  70   H   :   -0.003357773   -0.014053782   -0.025942275
  71   O   :    0.002111340    0.025358808   -0.002901529
  72   H   :    0.015302982   -0.000725291    0.009582003
  73   H   :   -0.013610487   -0.018099822   -0.007457933
  74   O   :   -0.004092181    0.003804266    0.005194897
  75   H   :    0.005349929   -0.001320694   -0.004810149
  76   H   :   -0.002111274    0.001144905    0.002359334
  77   O   :   -0.025435426    0.003232830    0.003006614
  78   H   :    0.007037258   -0.015296883    0.001068303
  79   H   :    0.017206786   -0.001255047   -0.007640685
  80   O   :    0.015619593    0.044084742   -0.012791722
  81   H   :    0.006714684   -0.022270272    0.020539122
  82   H   :   -0.032678906   -0.013324180   -0.016448594
  83   O   :   -0.008777749   -0.008344141    0.002361457
  84   H   :   -0.003557775   -0.000735137   -0.001205019
  85   H   :    0.003548599    0.019016381    0.000201952
  86   O   :   -0.004745046   -0.000306798    0.031431610
  87   H   :    0.004931603    0.011222057   -0.006122435
  88   H   :    0.002912722   -0.006316103   -0.016952162
  89   O   :    0.026774886   -0.008231306   -0.029186523
  90   H   :   -0.003177281    0.012189206    0.029058614
  91   H   :   -0.012529848    0.006926912    0.005488518
  92   O   :    0.009041485    0.004030210   -0.004608170
  93   H   :   -0.002449337   -0.000391965    0.011279135
  94   H   :    0.001201277   -0.004977071    0.003584565
  95   O   :    0.011955119    0.025498532    0.026221274
  96   H   :   -0.010411899   -0.001980257   -0.013816261
  97   H   :   -0.004414720   -0.024920209   -0.021331731
  98   O   :   -0.034613965    0.000187616    0.003313208
  99   H   :    0.012304851    0.006097606   -0.020561950
 100   H   :    0.028897282   -0.007864807    0.021841912
 101   O   :    0.000490258   -0.005887067   -0.001014405
 102   H   :   -0.003007822   -0.005994377    0.014115412
 103   H   :    0.002031890    0.010968655   -0.019728128
 104   O   :   -0.013167654    0.002730451   -0.029851916
 105   H   :    0.010134585    0.010127441    0.028499124
 106   H   :    0.005458019   -0.009239054    0.003526794
 107   O   :   -0.002169513   -0.029387214    0.008795282
 108   H   :    0.016765971    0.011849007   -0.037262021
 109   H   :   -0.010602904    0.013973663    0.032963532
 110   O   :    0.006504361   -0.026631468    0.014941343
 111   H   :   -0.033475200    0.002889969   -0.018539074
 112   H   :    0.029111002    0.017248111   -0.006392782
 113   O   :   -0.007366263   -0.007267701    0.000013467
 114   H   :   -0.001258158    0.011475847   -0.000956558
 115   H   :    0.008659552   -0.004089518   -0.000648979
 116   O   :    0.017446861    0.010605807   -0.004039651
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 396   Q   :   -0.010136337   -0.267972008    0.101094206
 397   Q   :   -0.169194704    0.059537626   -0.244555237
 398   Q   :   -0.057813678    0.253493210    0.109647922
 399   Q   :   -0.121309276   -0.246562504    0.009706599
 400   Q   :    0.172121287   -0.000226790   -0.115359235
 401   Q   :    0.204936747   -0.011300231   -0.223977642
 402   Q   :    0.040302425    0.160251350    0.230866903
 403   Q   :   -0.245876773   -0.142052488   -0.010851757
 404   Q   :    0.181965229   -0.121888591   -0.205121191
 405   Q   :   -0.134603744    0.241669930   -0.016112238
 406   Q   :   -0.050525021   -0.121800530    0.220987068
 407   Q   :    0.025059343    0.093567883    0.299083581
 408   Q   :   -0.094648468    0.154480393   -0.172688151
 409   Q   :    0.064614330   -0.249398087   -0.122043850
 410   Q   :    0.135551320   -0.208937917   -0.134038948
 411   Q   :   -0.246782957    0.056389424    0.008021721
 412   Q   :    0.111998748    0.145706692    0.129095208
 413   Q   :    0.148074558    0.147238760   -0.145170220
 414   Q   :   -0.210975762   -0.131548014   -0.083282637
 415   Q   :    0.060667831   -0.019505145    0.242838668
 416   Q   :   -0.145735643   -0.282150402   -0.036603208
 417   Q   :    0.217060290    0.028483854    0.058765246
 418   Q   :   -0.081193549    0.241922247   -0.034598154
 419   Q   :   -0.065767125   -0.255458796   -0.078356873
 420   Q   :    0.276100814    0.147869028   -0.073304098
 421   Q   :   -0.206120049    0.119455063    0.155498664
 422   Q   :   -0.221419964    0.168329917   -0.096017366
 423   Q   :    0.092897288    0.007486054    0.240149505
 424   Q   :    0.110748411   -0.179073995   -0.151258538
 425   Q   :   -0.109939875   -0.102024601    0.295278906
 426   Q   :    0.132972528   -0.190943179   -0.173493137
 427   Q   :   -0.026682731    0.299484782   -0.120746608
 428   Q   :    0.141580148   -0.272363489   -0.081792482
 429   Q   :   -0.259333633    0.088670822   -0.120822376
 430   Q   :    0.117276125    0.171014322    0.199715265
 431   Q   :   -0.203367886    0.169457442    0.091296782
 432   Q   :    0.219970479    0.087111185   -0.115727874
 433   Q   :   -0.030166219   -0.266567814    0.016175220
 434   Q   :   -0.143190435   -0.066776912   -0.242904296
 435   Q   :   -0.120985338    0.190137565    0.138757701
 436   Q   :    0.277285362   -0.122582868    0.102934025
 437   Q   :   -0.019693381    0.216990347   -0.232935766
 438   Q   :   -0.231934344   -0.172333777    0.063603357
 439   Q   :    0.253836148   -0.040835100    0.153319198
 440   Q   :   -0.071449481   -0.249853077   -0.024093258
 441   Q   :    0.251196774    0.088785491   -0.049763786
 442   Q   :   -0.178559248    0.151963699    0.069885967
 443   Q   :   -0.001518311   -0.118556131   -0.244483234
 444   Q   :    0.127722179   -0.072998284    0.239723426
 445   Q   :   -0.129817126    0.182151772    0.004741237
 446   Q   :    0.206494501    0.068909031   -0.166804175
 447   Q   :   -0.271109969    0.075976168   -0.054183064
 448   Q   :    0.054911924   -0.154200892    0.222752106
 449   Q   :    0.029056557   -0.250220837    0.138806630
 450   Q   :   -0.146491545    0.232382699    0.065101237
 451   Q   :    0.114821704    0.012166265   -0.195810094
 452   Q   :    0.114427595   -0.158908229    0.168350747
 453   Q   :   -0.203955501    0.218209058    0.046328923
 454   Q   :    0.089181228   -0.055300659   -0.219892868
 455   Q   :    0.157966706   -0.160768893    0.175229527
 456   Q   :   -0.316605714   -0.043968313   -0.027864807
 457   Q   :    0.152512297    0.204069125   -0.138448139
 458   Q   :    0.009585976   -0.135854299    0.206816660
 459   Q   :    0.145903867    0.128239495   -0.127998435
 460   Q   :   -0.156451449    0.005791339   -0.075444531
 461   Q   :    0.106682136    0.225291047    0.159621559
 462   Q   :   -0.250127530    0.014243751   -0.150068271
 463   Q   :    0.139626662   -0.238195793   -0.001228617
 464   Q   :   -0.185857082   -0.110301824    0.187270524
 465   Q   :   -0.059310434   -0.019863283   -0.306105361
 466   Q   :    0.247143270    0.129208403    0.124832177
 467   Q   :   -0.173993170   -0.148581790    0.205491015
 468   Q   :    0.024970056   -0.065202404   -0.276283205
 469   Q   :    0.150002959    0.217134163    0.078966091
 470   Q   :    0.092879654    0.059089561    0.268631759
 471   Q   :    0.117802521   -0.140685237   -0.171235882
 472   Q   :   -0.206746866    0.087313416   -0.095785714
 473   Q   :   -0.087695645   -0.013147677    0.264948730
 474   Q   :    0.239595985    0.032217307   -0.109512808
 475   Q   :   -0.157907447   -0.021899835   -0.153223999
 476   Q   :   -0.091479246    0.028279831    0.266918452
 477   Q   :    0.154772293    0.139466386   -0.150031301
 478   Q   :   -0.069758772   -0.176368403   -0.116095036
 479   Q   :   -0.203205895   -0.197721696   -0.072288796
 480   Q   :    0.099572678    0.031694375    0.270352552
 481   Q   :    0.099969946    0.163670226   -0.194773364
 482   Q   :   -0.182625173   -0.192741279    0.018144373
 483   Q   :    0.086396020    0.127503771   -0.241630674
 484   Q   :    0.107247886    0.075228556    0.213279589
 485   Q   :   -0.082955116   -0.274467455   -0.097951507
 486   Q   :    0.093575050    0.190224968   -0.177883284
 487   Q   :   -0.015534564    0.084644526    0.267000815
 488   Q   :    0.154875383    0.104465300   -0.196363942
 489   Q   :    0.029794971    0.081312590    0.277135951
 490   Q   :   -0.183942515   -0.182964735   -0.077704680
 491   Q   :    0.275155368   -0.002649988   -0.116280108
 492   Q   :   -0.238131966   -0.189247834   -0.088296728
 493   Q   :   -0.035189728    0.198846253    0.209023550
 494   Q   :    0.229699454   -0.073475895    0.150295503
 495   Q   :   -0.305286750   -0.073776021    0.052929841
 496   Q   :    0.074638647    0.148390500   -0.200100149
 497   Q   :   -0.222335255    0.170183673   -0.042529810
 498   Q   :   -0.000716234   -0.141096491    0.219560008
 499   Q   :    0.219355830   -0.028939078   -0.184947138
 500   Q   :    0.077085050   -0.143594859    0.252205742
 501   Q   :   -0.169018438   -0.059187365   -0.154593151
 502   Q   :    0.095615232    0.211358796   -0.092674207
 503   Q   :   -0.004783869   -0.298918384   -0.035090913
 504   Q   :    0.148476118    0.100126509    0.200535384
 505   Q   :   -0.144223417    0.192884582   -0.169195199
 506   Q   :    0.267249938   -0.000585415    0.101795617
 507   Q   :   -0.100071630   -0.260859753   -0.090322749
 508   Q   :   -0.171432354    0.271576931   -0.017428068
 509   Q   :   -0.269647044   -0.015428797    0.039351270
 510   Q   :    0.131825000   -0.023280901   -0.254640982
 511   Q   :    0.148181118    0.041465841    0.219215099
 512   Q   :    0.179679749   -0.194750535   -0.067164818
 513   Q   :   -0.194998500    0.020223894    0.174487881
 514   Q   :    0.016694835    0.157538712   -0.115727463
 515   Q   :   -0.303928042    0.062399858   -0.078103128
 516   Q   :    0.097618400   -0.299844413    0.051167969
 517   Q   :    0.208383281    0.235359899    0.026525294
 518   Q   :    0.058524352    0.065178262   -0.267892424
 519   Q   :    0.091240237    0.150011489    0.226441774
 520   Q   :   -0.160264782   -0.218181001    0.045042181
 521   Q   :   -0.172398306    0.017983123    0.139814485
 522   Q   :    0.029175318   -0.047172486   -0.275678177
 523   Q   :    0.150638495    0.038773990    0.111938114
 524   Q   :    0.125798223    0.047753828   -0.249342767
 525   Q   :   -0.266114765    0.083141022    0.086342508
 526   Q   :    0.145979562   -0.122944909    0.151032688
 527   Q   :    0.217443578   -0.161410809    0.091152435
 528   Q   :   -0.105242496   -0.050280126   -0.269504987
 529   Q   :   -0.111738908    0.210833110    0.178997594
 530   Q   :    0.043052924   -0.289063654   -0.001343079
 531   Q   :    0.073572966    0.174667711   -0.235520972
 532   Q   :   -0.116188379    0.125379626    0.248553399
 533   Q   :    0.028398149    0.188924475    0.223404813
 534   Q   :    0.180300258   -0.038345916   -0.230971405
 535   Q   :   -0.207674304   -0.136176016    0.001977879
 536   Q   :    0.291880713   -0.017580753   -0.024426035
 537   Q   :   -0.137212350   -0.053908688    0.258660706
 538   Q   :   -0.140904088    0.081281731   -0.225044792
 539   Q   :   -0.069180130    0.219432816    0.192104386
 540   Q   :   -0.185479100   -0.084446909   -0.208061020
 541   Q   :    0.258899865   -0.134628575    0.024303651
 542   Q   :    0.221833783   -0.142776738   -0.115377719
 543   Q   :   -0.091082741   -0.036511913    0.249800506
 544   Q   :   -0.120469771    0.184161268   -0.136696935
 545   Q   :    0.009933390   -0.258556971   -0.101034620
 546   Q   :    0.094803610    0.101212674    0.270368693
 547   Q   :   -0.104382427    0.152054740   -0.160607168
 548   Q   :   -0.098791587    0.050186827   -0.248899555
 549   Q   :   -0.049084686   -0.154056789    0.167506024
 550   Q   :    0.144352325    0.108134226    0.081657860
 551   Q   :   -0.279826142   -0.070728233   -0.057929896
 552   Q   :    0.208481039   -0.180199306   -0.022093830
 553   Q   :    0.065546051    0.247581670    0.086208820
 554   Q   :   -0.090142172   -0.140974913   -0.231659615
 555   Q   :    0.283633300    0.073828863    0.076327369
 556   Q   :   -0.195389618    0.061183759    0.162332633
 557   Q   :   -0.134149409   -0.031421770   -0.248586248
 558   Q   :   -0.008961461    0.205757532    0.141583339
 559   Q   :    0.139281333   -0.182019205    0.098310545
 560   Q   :    0.218050895   -0.050936702    0.150695771
 561   Q   :   -0.207075537    0.191401142    0.046164185
 562   Q   :   -0.024681843   -0.147939703   -0.192651028
 563   Q   :    0.118150692    0.050551501   -0.248427963
 564   Q   :    0.085864259    0.043402640    0.236562046
 565   Q   :   -0.204063537   -0.104846749    0.002265571
 566   Q   :   -0.098549560   -0.116276494    0.237354400
 567   Q   :    0.201811638   -0.075255386   -0.175956241
 568   Q   :   -0.122782339    0.195981105   -0.052944334
 569   Q   :    0.200666047    0.165649881   -0.114621429
 570   Q   :   -0.114485942   -0.272984239   -0.117162169
 571   Q   :   -0.090415029    0.110622314    0.224894125
 572   Q   :   -0.169513625    0.028900179   -0.285621413
 573   Q   :   -0.190630022    0.007219585    0.243352237
 574   Q   :    0.343077163   -0.038091443    0.045690949
 575   Q   :   -0.113446564   -0.179286827   -0.226412346
 576   Q   :    0.268426044    0.095203824    0.007027840
 577   Q   :   -0.158977018    0.086888994    0.217459641
 578   Q   :    0.211947563   -0.107582461   -0.112775064
 579   Q   :   -0.179675716   -0.118062630    0.195519855
 580   Q   :   -0.029654244    0.217150664   -0.077382518
 581   Q   :    0.228798645   -0.150213372    0.020801848
 582   Q   :   -0.266509510   -0.069895802   -0.028281697
 583   Q   :    0.034896295    0.216978807    0.001842872
 584   Q   :    0.228151841   -0.170036347   -0.049656880
 585   Q   :   -0.237550562    0.032760648   -0.215910325
 586   Q   :    0.014737429    0.135679485    0.267807731
 587   Q   :   -0.180399166   -0.070187451   -0.162720239
 588   Q   :    0.206343779   -0.149211401    0.113491955
 589   Q   :   -0.037663200    0.219485899    0.051967221
 590   Q   :    0.126639640   -0.244792167    0.071836368
 591   Q   :   -0.059381509    0.213586354    0.218336559
 592   Q   :   -0.056070250    0.030102651   -0.279986563
 593   Q   :    0.155665943   -0.194807405    0.145551203
 594   Q   :   -0.123347175   -0.036147853   -0.228483000
 595   Q   :   -0.029681117    0.223964372    0.080498832
 596   Q   :   -0.103165644    0.237628732   -0.036202834
 597   Q   :    0.054161886   -0.135407798    0.254159008
 598   Q   :    0.047888011   -0.100487812   -0.225981116
 599   Q   :   -0.089278352   -0.224363011   -0.110305592
 600   Q   :   -0.013437900    0.253216141   -0.085321680
 601   Q   :    0.103299462   -0.037587595    0.196144230
 602   Q   :   -0.250199308    0.004980224    0.055049113
 603   Q   :    0.213707168    0.155865214    0.082090884
 604   Q   :    0.034183463   -0.151445965   -0.128248563
 605   Q   :    0.211499474   -0.194647442   -0.036639294
 606   Q   :    0.047586479    0.281282708   -0.000116872
 607   Q   :   -0.259523836   -0.066578715    0.036563444
 608   Q   :    0.131399602    0.191719658    0.171154692
 609   Q   :   -0.270103537   -0.057680289    0.031098626
 610   Q   :    0.141317176   -0.128990812   -0.202247102
 611   Q   :   -0.167350308   -0.154476986   -0.157068439
 612   Q   :   -0.046168471    0.213814499    0.144641484
 613   Q   :    0.226787869   -0.052691169    0.015991830
 614   Q   :   -0.189849933   -0.157080948   -0.155728502
 615   Q   :   -0.002369865    0.233401752    0.079843337
 616   Q   :    0.192072394   -0.078077404    0.061588917
 617   Q   :    0.104566418    0.195024678   -0.167180696
 618   Q   :   -0.170760224    0.021118309    0.214333441
 619   Q   :    0.060103347   -0.213071327   -0.057693852

Difference to translation invariance:
           :   -0.0007959664   -0.0000596872    0.0003506949

Difference to rotation invariance:
           :    0.0055417749   -0.0247296814    0.0234032212

Norm of the cartesian gradient     ...    6.1984470871
RMS gradient                       ...    0.1438390965
MAX gradient                       ...    0.3430771635

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

Total SCF gradient time            ...      252.795 sec

One electron gradient       ....      28.281 sec  ( 11.2%)
RI-J Coulomb gradient       ....      12.832 sec  (  5.1%)
COSX gradient               ....     162.707 sec  ( 64.4%)
XC gradient                 ....      18.409 sec  (  7.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 974.9 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final029.orca.gbw
Electron density                                ... final029.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.724336, 22.138103 19.186688)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.42999       0.24728       0.47211
Nuclear contribution   :     -7.78792     -13.23693     -18.07411
                        -----------------------------------------
Total Dipole Moment    :     -6.35794     -12.98965     -17.60200
                        -----------------------------------------
Magnitude (a.u.)       :     22.78124
Magnitude (Debye)      :     57.90531



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001728     0.001157     0.000989 
Rotational constants in MHz :    51.810331    34.680816    29.642316 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.992798    14.355947    17.660859 
x,y,z [Debye]:     2.523492    36.489917    44.890337 

 

Timings for individual modules:

Sum of individual times         ...     1012.257 sec (=  16.871 min)
GTO integral calculation        ...       14.946 sec (=   0.249 min)   1.5 %
SCF iterations                  ...      740.699 sec (=  12.345 min)  73.2 %
SCF Gradient evaluation         ...      256.613 sec (=   4.277 min)  25.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 17 minutes 1 seconds 663 msec
