
                                 *****************
                                 * 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 = final009.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  10.07  10.34  11.94  #1
| 28>   H  10.6  9.79  11.15  #2
| 29>   H  9.08  10.69  11.64  #3
| 30>   C  10.83  11.51  12.39  #4
| 31>   H  10.23  12.16  12.93  #5
| 32>   H  11.58  11.21  13.1  #6
| 33>   C  11.47  12.11  11.1  #7
| 34>   H  12.59  12.04  11.11  #8
| 35>   H  11.28  13.17  11.16  #9
| 36>   C  11.04  11.47  9.75  #10
| 37>   H  9.98  11.6  9.51  #11
| 38>   H  11.22  10.37  9.62  #12
| 39>   O  11.79  12.08  8.65  #13
| 40>   H  12.63  11.51  8.62  #14
| 41>   O  9.91  9.46  13.09  #15
| 42>   H  9.84  8.55  12.85  #16
| 43>   O  7.71  12.82  13.18  #17
| 44>   H  8.55  13.27  13.01  #18
| 45>   H  7.49  12.42  12.33  #19
| 46>   O  8.56  10.62  7.23  #20
| 47>   H  8.89  10.23  8.07  #21
| 48>   H  8.32  11.52  7.37  #22
| 49>   O  8  13.45  8.21  #23
| 50>   H  8.78  13.79  8.61  #24
| 51>   H  7.49  13.27  8.99  #25
| 52>   O  9.17  6.3  12.96  #26
| 53>   H  8.38  6.84  12.88  #27
| 54>   H  9.26  6.02  13.88  #28
| 55>   O  10.56  6.2  10.45  #29
| 56>   H  10.31  5.44  9.88  #30
| 57>   H  9.98  6.09  11.18  #31
| 58>   O  6.88  9.76  9.39  #32
| 59>   H  6.98  9.6  8.45  #33
| 60>   H  7.02  8.86  9.64  #34
| 61>   O  6.5  12.46  10.34  #35
| 62>   H  6.53  11.47  10.39  #36
| 63>   H  5.78  12.74  10.97  #37
| 64>   O  7.09  7.07  10.4  #38
| 65>   H  6.96  6.95  11.33  #39
| 66>   H  6.77  6.35  9.82  #40
| 67>   O  13.26  7.19  10.12  #41
| 68>   H  12.53  6.7  10.43  #42
| 69>   H  14.1  6.68  9.96  #43
| 70>   O  11.2  10.2  5.93  #44
| 71>   H  10.28  10.29  6.25  #45
| 72>   H  11.84  10.12  6.66  #46
| 73>   O  6.66  7.87  13.13  #47
| 74>   H  6.2  8.53  12.59  #48
| 75>   H  6.17  7.06  13.1  #49
| 76>   O  14.44  11.58  8.08  #50
| 77>   H  14.44  11.68  7.11  #51
| 78>   H  14.47  12.49  8.41  #52
| 79>   O  12.67  8.57  7.83  #53
| 80>   H  13.52  8.94  7.54  #54
| 81>   H  12.83  8.07  8.64  #55
| 82>   O  12.12  15.41  13.22  #56
| 83>   H  11.59  14.74  12.83  #57
| 84>   H  13.05  15.11  13.13  #58
| 85>   O  9.76  4.65  8.45  #59
| 86>   H  9.77  3.69  8.45  #60
| 87>   H  9.91  5.01  7.56  #61
| 88>   O  12.85  9.37  15.61  #62
| 89>   H  11.92  9.57  15.5  #63
| 90>   H  12.87  9.35  16.62  #64
| 91>   O  6.31  15.71  10.89  #65
| 92>   H  6.03  16.42  10.32  #66
| 93>   H  7.05  15.26  10.44  #67
| 94>   O  9.89  15.22  9.3  #68
| 95>   H  9.43  15.92  8.83  #69
| 96>   H  10.82  15.47  9.03  #70
| 97>   O  9.86  8.52  8.71  #71
| 98>   H  10.72  8.65  8.3  #72
| 99>   H  10.07  7.9  9.42  #73
|100>   O  9.61  14.58  12.2  #74
|101>   H  9.63  15.34  12.71  #75
|102>   H  9.73  14.9  11.34  #76
|103>   O  11.42  3.69  12.17  #77
|104>   H  11.54  4.14  11.35  #78
|105>   H  12.18  3.98  12.74  #79
|106>   O  10.09  10.23  15.58  #80
|107>   H  10.46  11.1  15.78  #81
|108>   H  9.92  10.15  14.62  #82
|109>   O  6.25  15.5  14.39  #83
|110>   H  6.69  14.76  13.97  #84
|111>   H  5.43  15.19  14.86  #85
|112>   O  6.14  12.01  15.16  #86
|113>   H  6.37  11.12  15.37  #87
|114>   H  6.72  12.26  14.5  #88
|115>   O  9.06  4.85  15.77  #89
|116>   H  9.57  4.1  15.51  #90
|117>   H  9.82  5.41  16.08  #91
|118>   O  11.71  13.62  6.24  #92
|119>   H  11.64  13.1  7.06  #93
|120>   H  11.22  13.15  5.57  #94
|121>   O  7.73  15.58  6.44  #95
|122>   H  7.81  14.71  6.7  #96
|123>   H  6.99  15.74  5.82  #97
|124>   Q  0.6645  12.48$  17.1$  12.67$
|125>   Q  0.6645  13.85$  17.6$  12.44$
|126>   Q  -1.3290  13.05$  17.66$  12.44$
|127>   Q  0.6645  6.01$  4.25$  13.38$
|128>   Q  0.6645  6.98$  4.6$  12.3$
|129>   Q  -1.3290  6.33$  4.73$  12.78$
|130>   Q  0.6645  16.99$  13.01$  16.62$
|131>   Q  0.6645  18.29$  13.46$  17.3$
|132>   Q  -1.3290  17.45$  13.43$  17.21$
|133>   Q  0.6645  20.55$  10.46$  7.07$
|134>   Q  0.6645  20.53$  8.97$  6.75$
|135>   Q  -1.3290  20.77$  9.64$  7.18$
|136>   Q  0.6645  7.88$  17.18$  7.51$
|137>   Q  0.6645  8.93$  18.13$  7.78$
|138>   Q  -1.3290  8.41$  17.55$  8.03$
|139>   Q  0.6645  10.92$  7.12$  17.42$
|140>   Q  0.6645  12.02$  6.47$  16.33$
|141>   Q  -1.3290  11.21$  6.69$  16.68$
|142>   Q  0.6645  18.7$  8.53$  17.09$
|143>   Q  0.6645  18.5$  7.62$  18.34$
|144>   Q  -1.3290  18.43$  8.35$  17.88$
|145>   Q  0.6645  12.36$  10.75$  4.17$
|146>   Q  0.6645  13.31$  11.15$  2.98$
|147>   Q  -1.3290  12.59$  10.79$  3.35$
|148>   Q  0.6645  17.66$  13.81$  5.25$
|149>   Q  0.6645  16.53$  12.82$  5.79$
|150>   Q  -1.3290  16.89$  13.46$  5.29$
|151>   Q  0.6645  1.11$  9.97$  15.67$
|152>   Q  0.6645  1.46$  8.44$  16$
|153>   Q  -1.3290  1.02$  9.19$  16.08$
|154>   Q  0.6645  7.49$  13.77$  20.25$
|155>   Q  0.6645  7.52$  15.01$  21.11$
|156>   Q  -1.3290  7.14$  14.46$  20.61$
|157>   Q  0.6645  2.9$  16.72$  8.92$
|158>   Q  0.6645  1.39$  16.96$  9$
|159>   Q  -1.3290  2.22$  17.1$  9.23$
|160>   Q  0.6645  2.67$  16.14$  12.49$
|161>   Q  0.6645  2.07$  15.59$  11.09$
|162>   Q  -1.3290  2.09$  15.81$  11.95$
|163>   Q  0.6645  4.28$  6.76$  17.88$
|164>   Q  0.6645  4.32$  5.29$  18.64$
|165>   Q  -1.3290  4.28$  5.88$  17.96$
|166>   Q  0.6645  15.17$  9.59$  13.3$
|167>   Q  0.6645  14.22$  10.22$  14.26$
|168>   Q  -1.3290  14.83$  10.26$  13.71$
|169>   Q  0.6645  15.75$  15.26$  14.71$
|170>   Q  0.6645  14.99$  16.43$  15.48$
|171>   Q  -1.3290  15.1$  15.72$  14.99$
|172>   Q  0.6645  4.82$  16.48$  17.37$
|173>   Q  0.6645  5.64$  17.25$  16.1$
|174>   Q  -1.3290  4.99$  16.84$  16.56$
|175>   Q  0.6645  11.77$  12.52$  19.3$
|176>   Q  0.6645  12.38$  12.15$  17.97$
|177>   Q  -1.3290  12.03$  12$  18.72$
|178>   Q  0.6645  1.86$  6.09$  15.42$
|179>   Q  0.6645  2.55$  6.53$  16.58$
|180>   Q  -1.3290  1.87$  6.45$  16.14$
|181>   Q  0.6645  8.43$  19.67$  6.46$
|182>   Q  0.6645  9.58$  19.57$  5.37$
|183>   Q  -1.3290  9.15$  19.33$  6.1$
|184>   Q  0.6645  10.28$  8.09$  19.31$
|185>   Q  0.6645  9.23$  6.77$  19.22$
|186>   Q  -1.3290  9.99$  7.2$  19.17$
|187>   Q  0.6645  18.01$  14.98$  8.1$
|188>   Q  0.6645  16.55$  15.18$  8.68$
|189>   Q  -1.3290  17.36$  15.37$  8.51$
|190>   Q  0.6645  20.74$  9.58$  9.27$
|191>   Q  0.6645  20.01$  9.2$  10.54$
|192>   Q  -1.3290  20.56$  9.69$  10.09$
|193>   Q  0.6645  4.18$  4.51$  12.01$
|194>   Q  0.6645  2.98$  3.98$  11.06$
|195>   Q  -1.3290  3.76$  4.32$  11.29$
|196>   Q  0.6645  14.53$  20.71$  6.03$
|197>   Q  0.6645  13.45$  20.28$  5.13$
|198>   Q  -1.3290  14.03$  20.15$  5.72$
|199>   Q  0.6645  18.57$  6.42$  9.19$
|200>   Q  0.6645  19.37$  5.3$  9.73$
|201>   Q  -1.3290  18.69$  5.7$  9.6$
|202>   Q  0.6645  1.49$  13.78$  10.25$
|203>   Q  0.6645  2.18$  14.29$  8.92$
|204>   Q  -1.3290  2.15$  14$  9.72$
|205>   Q  0.6645  1.14$  10.48$  13.5$
|206>   Q  0.6645  0.33$  11.78$  13.83$
|207>   Q  -1.3290  0.84$  11.09$  14$
|208>   Q  0.6645  11.03$  6.92$  4.59$
|209>   Q  0.6645  11.35$  8.55$  4.77$
|210>   Q  -1.3290  11.04$  7.8$  4.37$
|211>   Q  0.6645  16.01$  11.04$  14.82$
|212>   Q  0.6645  17.43$  11.09$  15.29$
|213>   Q  -1.3290  16.63$  11.33$  15.33$
|214>   Q  0.6645  4.22$  13.76$  13.71$
|215>   Q  0.6645  3.07$  14.37$  14.56$
|216>   Q  -1.3290  3.86$  14.11$  14.41$
|217>   Q  0.6645  1.22$  9.6$  7.21$
|218>   Q  0.6645  2.58$  9.89$  7.8$
|219>   Q  -1.3290  2.05$  9.63$  7.22$
|220>   Q  0.6645  2.74$  3.98$  14.06$
|221>   Q  0.6645  3.67$  5.22$  14.01$
|222>   Q  -1.3290  2.95$  4.81$  14.12$
|223>   Q  0.6645  8.36$  13.17$  18.26$
|224>   Q  0.6645  9.33$  13.57$  19.5$
|225>   Q  -1.3290  8.85$  13.08$  19.02$
|226>   Q  0.6645  13.65$  18.79$  15.96$
|227>   Q  0.6645  13.6$  17.86$  17.14$
|228>   Q  -1.3290  13.98$  18.39$  16.63$
|229>   Q  0.6645  8.67$  1.41$  13.6$
|230>   Q  0.6645  8.06$  0.04$  13.23$
|231>   Q  -1.3290  8.04$  0.87$  13.34$
|232>   Q  0.6645  8.05$  3.73$  16.99$
|233>   Q  0.6645  7.23$  3.22$  18.19$
|234>   Q  -1.3290  7.48$  3.25$  17.37$
|235>   Q  0.6645  8.93$  9.22$  21.43$
|236>   Q  0.6645  9.77$  8.11$  21.91$
|237>   Q  -1.3290  9.02$  8.45$  21.65$
|238>   Q  0.6645  7.06$  8.27$  15.92$
|239>   Q  0.6645  8.1$  9.35$  16.23$
|240>   Q  -1.3290  7.33$  9.03$  16.19$
|241>   Q  0.6645  3.19$  13.14$  17.34$
|242>   Q  0.6645  4.35$  12.85$  16.47$
|243>   Q  -1.3290  3.97$  12.9$  17.17$
|244>   Q  0.6645  17.16$  6.2$  15.86$
|245>   Q  0.6645  15.53$  6.51$  16.04$
|246>   Q  -1.3290  16.34$  6.11$  16.19$
|247>   Q  0.6645  10.89$  13.72$  3.43$
|248>   Q  0.6645  11.43$  12.19$  3.49$
|249>   Q  -1.3290  10.91$  12.89$  3.66$
|250>   Q  0.6645  8.18$  17.17$  15.98$
|251>   Q  0.6645  9.6$  16.84$  15.88$
|252>   Q  -1.3290  8.86$  16.78$  16.24$
|253>   Q  0.6645  12.12$  -0.53$  14.71$
|254>   Q  0.6645  10.98$  0.03$  15.72$
|255>   Q  -1.3290  11.57$  0.06$  15.08$
|256>   Q  0.6645  9.29$  11.47$  20.66$
|257>   Q  0.6645  8.59$  11.38$  22.04$
|258>   Q  -1.3290  9.04$  11.1$  21.41$
|259>   Q  0.6645  19.85$  15.82$  11.16$
|260>   Q  0.6645  18.73$  15.64$  10.09$
|261>   Q  -1.3290  19.28$  15.38$  10.68$
|262>   Q  0.6645  15.89$  2.7$  9.71$
|263>   Q  0.6645  14.84$  3.61$  10.4$
|264>   Q  -1.3290  15.62$  3.26$  10.29$
|265>   Q  0.6645  19.74$  11.15$  15.86$
|266>   Q  0.6645  19.78$  10.02$  14.92$
|267>   Q  -1.3290  19.4$  10.5$  15.45$
|268>   Q  0.6645  17.32$  8.77$  9.01$
|269>   Q  0.6645  16.91$  7.33$  8.62$
|270>   Q  -1.3290  17.41$  8.02$  8.61$
|271>   Q  0.6645  6.24$  4.36$  8.58$
|272>   Q  0.6645  7.77$  4.81$  8.58$
|273>   Q  -1.3290  6.93$  4.91$  8.45$
|274>   Q  0.6645  8.8$  16.2$  18.26$
|275>   Q  0.6645  9.38$  17.11$  19.3$
|276>   Q  -1.3290  8.99$  16.44$  19.04$
|277>   Q  0.6645  4.46$  15.37$  6.64$
|278>   Q  0.6645  4.59$  16.63$  5.6$
|279>   Q  -1.3290  4.39$  16.19$  6.34$
|280>   Q  0.6645  8.76$  18.24$  3.06$
|281>   Q  0.6645  8.77$  17.27$  4.27$
|282>   Q  -1.3290  8.51$  17.56$  3.51$
|283>   Q  0.6645  12.29$  16.55$  17.4$
|284>   Q  0.6645  11.76$  17.12$  18.78$
|285>   Q  -1.3290  12.31$  16.77$  18.24$
|286>   Q  0.6645  14.09$  18.59$  6.99$
|287>   Q  0.6645  13.57$  18.2$  8.33$
|288>   Q  -1.3290  14.1$  18.13$  7.69$
|289>   Q  0.6645  14.77$  12.12$  4.7$
|290>   Q  0.6645  13.52$  12.54$  5.54$
|291>   Q  -1.3290  14.21$  12.12$  5.37$
|292>   Q  0.6645  15.95$  6$  18.45$
|293>   Q  0.6645  15.18$  4.84$  19.08$
|294>   Q  -1.3290  15.53$  5.61$  19.06$
|295>   Q  0.6645  19.97$  9.82$  4.22$
|296>   Q  0.6645  20.43$  11.26$  4.38$
|297>   Q  -1.3290  20.12$  10.6$  3.97$
|298>   Q  0.6645  9.48$  6.27$  5.91$
|299>   Q  0.6645  9.38$  4.84$  5.18$
|300>   Q  -1.3290  9.76$  5.49$  5.6$
|301>   Q  0.6645  8.05$  7.37$  20.61$
|302>   Q  0.6645  7.76$  5.76$  20.81$
|303>   Q  -1.3290  7.76$  6.54$  20.43$
|304>   Q  0.6645  11.14$  15.32$  1.31$
|305>   Q  0.6645  12.29$  14.67$  0.7$
|306>   Q  -1.3290  11.49$  14.79$  0.76$
|307>   Q  0.6645  13.94$  10.72$  20.53$
|308>   Q  0.6645  15.16$  10.48$  19.41$
|309>   Q  -1.3290  14.74$  10.83$  20.14$
|310>   Q  0.6645  14.31$  7.07$  14.11$
|311>   Q  0.6645  13.49$  7.29$  15.46$
|312>   Q  -1.3290  13.86$  6.83$  14.86$
|313>   Q  0.6645  11.2$  14.41$  20.54$
|314>   Q  0.6645  11.91$  15.04$  19.36$
|315>   Q  -1.3290  11.55$  14.43$  19.77$
|316>   Q  0.6645  16.8$  5.71$  3.91$
|317>   Q  0.6645  18.08$  6.16$  3.17$
|318>   Q  -1.3290  17.58$  6$  3.84$
|319>   Q  0.6645  10.86$  19.42$  16.42$
|320>   Q  0.6645  11.79$  20.2$  17.42$
|321>   Q  -1.3290  11.05$  19.87$  17.11$
|322>   Q  0.6645  10.03$  19.99$  11.18$
|323>   Q  0.6645  10.58$  19.05$  9.99$
|324>   Q  -1.3290  10.02$  19.39$  10.56$
|325>   Q  0.6645  12.72$  9.71$  1.02$
|326>   Q  0.6645  11.82$  10.65$  0.25$
|327>   Q  -1.3290  12.56$  10.26$  0.43$
|328>   Q  0.6645  10.47$  19.77$  14.16$
|329>   Q  0.6645  9.63$  18.56$  13.91$
|330>   Q  -1.3290  10.03$  19.11$  14.42$
|331>   Q  0.6645  16.19$  16.56$  5.75$
|332>   Q  0.6645  17.34$  16.66$  6.64$
|333>   Q  -1.3290  16.97$  16.74$  5.92$
|334>   Q  0.6645  6.59$  13.36$  4.58$
|335>   Q  0.6645  5.21$  13.15$  5.06$
|336>   Q  -1.3290  5.86$  13.63$  4.85$
|337>   Q  0.6645  17.01$  10.86$  4.62$
|338>   Q  0.6645  16.86$  9.8$  5.7$
|339>   Q  -1.3290  16.96$  10.56$  5.4$
|340>   Q  0.6645  19.9$  12.57$  12.88$
|341>   Q  0.6645  21.25$  13.28$  12.55$
|342>   Q  -1.3290  20.64$  12.97$  13.04$
|343>   Q  0.6645  13.64$  14.55$  8.49$
|344>   Q  0.6645  14.32$  14.35$  9.9$
|345>   Q  -1.3290  14.23$  14.24$  9.04$
|346>   Q  0.6645  14.38$  5.09$  2.63$
|347>   Q  0.6645  14.75$  4.69$  4.05$
|348>   Q  -1.3290  14.65$  5.25$  3.44$
|349>   Q  0.6645  6.16$  3.05$  15.28$
|350>   Q  0.6645  6.63$  2.1$  14.18$
|351>   Q  -1.3290  6.12$  2.69$  14.55$
|352>   Q  0.6645  15.1$  9.87$  0.26$
|353>   Q  0.6645  14.98$  9.05$  1.44$
|354>   Q  -1.3290  15.38$  9.29$  0.76$
|355>   Q  0.6645  4.72$  3.48$  9.99$
|356>   Q  0.6645  4.72$  2.47$  8.75$
|357>   Q  -1.3290  5$  3.1$  9.27$
|358>   Q  0.6645  15.03$  16.33$  3.2$
|359>   Q  0.6645  16.31$  15.72$  2.57$
|360>   Q  -1.3290  15.56$  16.13$  2.57$
|361>   Q  0.6645  4.91$  11.94$  9.38$
|362>   Q  0.6645  3.46$  12.28$  9.19$
|363>   Q  -1.3290  4.17$  11.86$  9.04$
|364>   Q  0.6645  12.04$  15.86$  6.87$
|365>   Q  0.6645  12.96$  16.72$  7.71$
|366>   Q  -1.3290  12.38$  16.12$  7.59$
|367>   Q  0.6645  18.52$  12.97$  10.17$
|368>   Q  0.6645  19.48$  11.68$  10.16$
|369>   Q  -1.3290  18.85$  12.21$  9.89$
|370>   Q  0.6645  11.81$  1.68$  9.2$
|371>   Q  0.6645  13.32$  1.27$  8.86$
|372>   Q  -1.3290  12.54$  1.73$  8.82$
|373>   Q  0.6645  6.8$  12.38$  1.16$
|374>   Q  0.6645  7.67$  12.37$  2.41$
|375>   Q  -1.3290  7.42$  12.65$  1.66$
|376>   Q  0.6645  3.43$  12.58$  3.12$
|377>   Q  0.6645  4.24$  13.87$  3.24$
|378>   Q  -1.3290  3.67$  13.39$  2.88$
|379>   Q  0.6645  7.18$  5.83$  15.78$
|380>   Q  0.6645  5.82$  5.72$  16.37$
|381>   Q  -1.3290  6.42$  6.09$  15.94$
|382>   Q  0.6645  4.57$  9.82$  11.5$
|383>   Q  0.6645  4.69$  9.77$  12.89$
|384>   Q  -1.3290  4.96$  10.02$  12.15$
|385>   Q  0.6645  17.34$  13.27$  2.29$
|386>   Q  0.6645  18.1$  14.49$  2.9$
|387>   Q  -1.3290  17.6$  14.07$  2.34$
|388>   Q  0.6645  13.76$  17.52$  2.33$
|389>   Q  0.6645  12.89$  18.71$  3.01$
|390>   Q  -1.3290  13.13$  17.91$  2.76$
|391>   Q  0.6645  1.41$  5.81$  12.79$
|392>   Q  0.6645  1.1$  7.28$  12.31$
|393>   Q  -1.3290  0.95$  6.43$  12.45$
|394>   Q  0.6645  3.21$  16.34$  15.66$
|395>   Q  0.6645  2.23$  16.84$  14.48$
|396>   Q  -1.3290  2.45$  16.54$  15.26$
|397>   Q  0.6645  12.07$  16.26$  3.28$
|398>   Q  0.6645  11.19$  15.82$  4.49$
|399>   Q  -1.3290  11.55$  15.74$  3.71$
|400>   Q  0.6645  5.15$  7.24$  6.38$
|401>   Q  0.6645  3.75$  7.82$  6.72$
|402>   Q  -1.3290  4.6$  7.68$  6.85$
|403>   Q  0.6645  9.13$  2.05$  10.49$
|404>   Q  0.6645  9.44$  1.24$  9.3$
|405>   Q  -1.3290  9.66$  1.69$  9.93$
|406>   Q  0.6645  5.8$  14.88$  19.48$
|407>   Q  0.6645  4.98$  14.16$  18.47$
|408>   Q  -1.3290  5.23$  14.85$  18.85$
|409>   Q  0.6645  11.35$  3.91$  19.89$
|410>   Q  0.6645  11.13$  5.45$  19.74$
|411>   Q  -1.3290  11.48$  4.75$  20.07$
|412>   Q  0.6645  14.87$  7.29$  3.42$
|413>   Q  0.6645  14.2$  8.65$  3.85$
|414>   Q  -1.3290  14.74$  8.15$  3.43$
|415>   Q  0.6645  4.93$  16.6$  13.49$
|416>   Q  0.6645  4.51$  17.93$  12.81$
|417>   Q  -1.3290  4.44$  17.11$  13.02$
|418>   Q  0.6645  18.3$  8.13$  12.23$
|419>   Q  0.6645  17.96$  9.41$  11.29$
|420>   Q  -1.3290  18.43$  8.77$  11.62$
|421>   Q  0.6645  6.38$  19.51$  11.94$
|422>   Q  0.6645  5.63$  20.16$  13.03$
|423>   Q  -1.3290  6.14$  19.62$  12.75$
|424>   Q  0.6645  9.48$  17.99$  11.7$
|425>   Q  0.6645  8.4$  17.08$  12.2$
|426>   Q  -1.3290  9.15$  17.48$  12.27$
|427>   Q  0.6645  7.68$  3.73$  3.61$
|428>   Q  0.6645  6.95$  4.45$  4.71$
|429>   Q  -1.3290  7.6$  4.01$  4.41$
|430>   Q  0.6645  7.7$  9.06$  5.25$
|431>   Q  0.6645  8.85$  8.68$  4.42$
|432>   Q  -1.3290  8.15$  9.08$  4.57$
|433>   Q  0.6645  12.79$  2.99$  15.77$
|434>   Q  0.6645  12.48$  1.52$  15.88$
|435>   Q  -1.3290  12.76$  2.25$  16.15$
|436>   Q  0.6645  11.88$  6.93$  1.27$
|437>   Q  0.6645  10.81$  7.6$  2.37$
|438>   Q  -1.3290  11.11$  7.16$  1.64$
|439>   Q  0.6645  2.34$  15.18$  6.4$
|440>   Q  0.6645  2.79$  13.64$  6.61$
|441>   Q  -1.3290  2.4$  14.44$  6.82$
|442>   Q  0.6645  9.4$  -0.25$  17.49$
|443>   Q  0.6645  8.61$  1.01$  17.15$
|444>   Q  -1.3290  9.3$  0.56$  17.31$
|445>   Q  0.6645  8.26$  11.15$  4.21$
|446>   Q  0.6645  9.08$  12.53$  3.81$
|447>   Q  -1.3290  8.37$  12.01$  3.97$
|448>   Q  0.6645  19.94$  15.35$  16.19$
|449>   Q  0.6645  19.99$  14.06$  15.52$
|450>   Q  -1.3290  19.81$  14.85$  15.56$
|451>   Q  0.6645  4.97$  9.03$  18.63$
|452>   Q  0.6645  3.52$  9.06$  18.8$
|453>   Q  -1.3290  4.22$  8.77$  18.47$
|454>   Q  0.6645  13.18$  19.97$  9.66$
|455>   Q  0.6645  12.7$  18.77$  10.58$
|456>   Q  -1.3290  12.75$  19.25$  9.85$
|457>   Q  0.6645  16.88$  17.42$  9.27$
|458>   Q  0.6645  15.43$  18.1$  8.87$
|459>   Q  -1.3290  16.16$  17.91$  9.36$
|460>   Q  0.6645  17.48$  18.58$  14.82$
|461>   Q  0.6645  16.48$  19.54$  14.14$
|462>   Q  -1.3290  17.06$  18.94$  14.16$
|463>   Q  0.6645  18.75$  11.69$  8.07$
|464>   Q  0.6645  18.45$  11.5$  6.51$
|465>   Q  -1.3290  18.93$  11.69$  7.22$
|466>   Q  0.6645  14.81$  14.84$  1.34$
|467>   Q  0.6645  14.61$  14.36$  -0.04$
|468>   Q  -1.3290  14.5$  14.32$  0.79$
|469>   Q  0.6645  10.31$  3.24$  13.72$
|470>   Q  0.6645  10.72$  1.91$  14.32$
|471>   Q  -1.3290  10.27$  2.6$  14.28$
|472>   Q  0.6645  11.13$  10.3$  18.97$
|473>   Q  0.6645  10.02$  9.92$  17.99$
|474>   Q  -1.3290  10.49$  9.83$  18.7$
|475>   Q  0.6645  15.8$  16.54$  18.65$
|476>   Q  0.6645  16.52$  15.45$  17.74$
|477>   Q  -1.3290  16.37$  16.25$  18.03$
|478>   Q  0.6645  14.04$  7.12$  21.48$
|479>   Q  0.6645  12.98$  6.04$  20.74$
|480>   Q  -1.3290  13.38$  6.5$  21.38$
|481>   Q  0.6645  14.01$  21.97$  10.81$
|482>   Q  0.6645  15.13$  21.34$  9.97$
|483>   Q  -1.3290  14.34$  21.53$  10.17$
|484>   Q  0.6645  14.71$  12.67$  2.04$
|485>   Q  0.6645  15.69$  11.43$  2.55$
|486>   Q  -1.3290  14.95$  11.93$  2.49$
|487>   Q  0.6645  17.55$  11.15$  1.77$
|488>   Q  0.6645  18.28$  11.26$  3.14$
|489>   Q  -1.3290  17.62$  11.26$  2.6$
|490>   Q  0.6645  16.63$  2.79$  15.82$
|491>   Q  0.6645  16.08$  4.25$  15.48$
|492>   Q  -1.3290  16.16$  3.4$  15.41$
|493>   Q  0.6645  15.12$  14.17$  12.16$
|494>   Q  0.6645  14.96$  15.61$  11.9$
|495>   Q  -1.3290  14.7$  14.83$  11.9$
|496>   Q  0.6645  16.12$  5.32$  9.55$
|497>   Q  0.6645  15.74$  5.7$  8.19$
|498>   Q  -1.3290  15.74$  5.8$  9.02$
|499>   Q  0.6645  1.89$  6.16$  8.7$
|500>   Q  0.6645  1.8$  4.75$  8.33$
|501>   Q  -1.3290  1.57$  5.53$  8.29$
|502>   Q  0.6645  17.89$  6.09$  13.11$
|503>   Q  0.6645  17.68$  5.99$  11.61$
|504>   Q  -1.3290  17.52$  6.26$  12.39$
|505>   Q  0.6645  10.43$  12.71$  17.2$
|506>   Q  0.6645  9.48$  13.23$  16.15$
|507>   Q  -1.3290  10.2$  12.92$  16.41$
|508>   Q  0.6645  14.87$  15.19$  19.82$
|509>   Q  0.6645  13.73$  16.18$  19.62$
|510>   Q  -1.3290  14.47$  15.95$  19.92$
|511>   Q  0.6645  7.45$  2.33$  11.81$
|512>   Q  0.6645  6.56$  2.87$  10.75$
|513>   Q  -1.3290  7.27$  2.76$  11.1$
|514>   Q  0.6645  12.03$  15.51$  14.97$
|515>   Q  0.6645  11.23$  14.87$  15.98$
|516>   Q  -1.3290  11.64$  15.5$  15.71$
|517>   Q  0.6645  4.39$  12.33$  7.01$
|518>   Q  0.6645  3.58$  11.73$  5.77$
|519>   Q  -1.3290  3.89$  12.32$  6.3$
|520>   Q  0.6645  11.56$  21.42$  12.34$
|521>   Q  0.6645  10.61$  22.04$  11.32$
|522>   Q  -1.3290  10.82$  21.52$  11.96$
|523>   Q  0.6645  19.76$  15.52$  4.3$
|524>   Q  0.6645  18.42$  15.87$  4.83$
|525>   Q  -1.3290  19.01$  15.33$  4.58$
|526>   Q  0.6645  12.74$  6.81$  6.85$
|527>   Q  0.6645  12.19$  5.66$  6.07$
|528>   Q  -1.3290  12.72$  6.04$  6.57$
|529>   Q  0.6645  4.33$  18.02$  9.36$
|530>   Q  0.6645  4.85$  17.58$  7.97$
|531>   Q  -1.3290  4.88$  17.7$  8.8$
|532>   Q  0.6645  4.04$  6.14$  10.32$
|533>   Q  0.6645  4.38$  6.82$  8.88$
|534>   Q  -1.3290  3.98$  6.7$  9.64$
|535>   Q  0.6645  19.7$  13.63$  7.27$
|536>   Q  0.6645  19.41$  14.75$  6.27$
|537>   Q  -1.3290  19.67$  14.45$  7.01$
|538>   Q  0.6645  16.78$  9.27$  17.88$
|539>   Q  0.6645  16.04$  10.39$  17.15$
|540>   Q  -1.3290  16.16$  9.85$  17.78$
|541>   Q  0.6645  8.21$  0.67$  7.65$
|542>   Q  0.6645  8.12$  -0.54$  8.58$
|543>   Q  -1.3290  8.52$  0.06$  8.12$
|544>   Q  0.6645  13.91$  1.58$  12.63$
|545>   Q  0.6645  12.4$  1.77$  12.41$
|546>   Q  -1.3290  13.12$  1.34$  12.47$
|547>   Q  0.6645  20.43$  8.08$  4.17$
|548>   Q  0.6645  19.14$  8.2$  5$
|549>   Q  -1.3290  19.96$  8.27$  4.87$
|550>   Q  0.6645  4.94$  7.22$  15.08$
|551>   Q  0.6645  4.01$  8.45$  15.21$
|552>   Q  -1.3290  4.31$  7.72$  14.89$
|553>   Q  0.6645  5.29$  5.92$  4.59$
|554>   Q  0.6645  4.76$  4.66$  5.24$
|555>   Q  -1.3290  5.31$  5.31$  5.13$
|556>   Q  0.6645  0.52$  9.18$  11.62$
|557>   Q  0.6645  2.01$  9.24$  11.55$
|558>   Q  -1.3290  1.27$  9.16$  11.96$
|559>   Q  0.6645  4.18$  7.67$  3.7$
|560>   Q  0.6645  5.65$  7.85$  3.2$
|561>   Q  -1.3290  4.96$  7.44$  3.46$
|562>   Q  0.6645  14.81$  5.13$  6.23$
|563>   Q  0.6645  15.65$  4.01$  6.64$
|564>   Q  -1.3290  15.49$  4.8$  6.49$
|565>   Q  0.6645  3.73$  13.46$  11.35$
|566>   Q  0.6645  4.89$  14.4$  11.62$
|567>   Q  -1.3290  4.48$  13.71$  11.71$
|568>   Q  0.6645  4.44$  11.79$  18.86$
|569>   Q  0.6645  5.74$  11.12$  19.13$
|570>   Q  -1.3290  4.95$  11.39$  19.36$
|571>   Q  0.6645  7.44$  6.52$  7.11$
|572>   Q  0.6645  8.33$  7.46$  7.85$
|573>   Q  -1.3290  8.02$  7.1$  7.17$
|574>   Q  0.6645  3.51$  8.69$  9.79$
|575>   Q  0.6645  3.65$  10.18$  9.76$
|576>   Q  -1.3290  3.34$  9.47$  10.03$
|577>   Q  0.6645  15.81$  10.38$  9.5$
|578>   Q  0.6645  17.09$  11.06$  9.68$
|579>   Q  -1.3290  16.57$  10.42$  9.79$
|580>   Q  0.6645  16.02$  2.63$  13.47$
|581>   Q  0.6645  15.92$  2.37$  11.97$
|582>   Q  -1.3290  15.98$  2.16$  12.78$
|583>   Q  0.6645  15.76$  13.53$  18.72$
|584>   Q  0.6645  15.21$  12.72$  19.77$
|585>   Q  -1.3290  15.24$  13.38$  19.35$
|586>   Q  0.6645  10.56$  1.64$  18.54$
|587>   Q  0.6645  11.65$  2.43$  17.97$
|588>   Q  -1.3290  11.29$  2.04$  18.61$
|589>   Q  0.6645  17.09$  13.19$  12.88$
|590>   Q  0.6645  16.22$  11.87$  12.54$
|591>   Q  -1.3290  16.77$  12.54$  12.39$
|592>   Q  0.6645  1.15$  13.23$  7.37$
|593>   Q  0.6645  1.37$  11.88$  7.78$
|594>   Q  -1.3290  0.92$  12.54$  7.69$
|595>   Q  0.6645  4.43$  11.19$  14.65$
|596>   Q  0.6645  2.88$  11.18$  14.38$
|597>   Q  -1.3290  3.67$  10.85$  14.52$
|598>   Q  0.6645  18.01$  21.13$  10.11$
|599>   Q  0.6645  16.93$  20.02$  9.78$
|600>   Q  -1.3290  17.25$  20.77$  10.1$
|601>   Q  0.6645  7.06$  9.94$  17.78$
|602>   Q  0.6645  7.83$  9.8$  19.14$
|603>   Q  -1.3290  7.24$  10.08$  18.62$
|604>   Q  0.6645  21.68$  12.4$  10.03$
|605>   Q  0.6645  20.88$  13.71$  10.38$
|606>   Q  -1.3290  21.49$  13.14$  10.45$
|607>   Q  0.6645  13.66$  5.16$  14.02$
|608>   Q  0.6645  14.23$  3.8$  14.5$
|609>   Q  -1.3290  13.72$  4.3$  14.05$
|610>   Q  0.6645  14.6$  8.3$  17.87$
|611>   Q  0.6645  14.3$  7.01$  18.51$
|612>   Q  -1.3290  14.21$  7.59$  17.93$
|613>   Q  0.6645  17.35$  15.55$  13.1$
|614>   Q  0.6645  17.96$  14.9$  14.44$
|615>   Q  -1.3290  17.41$  14.98$  13.74$
|616>   Q  0.6645  13.73$  20.61$  13.88$
|617>   Q  0.6645  13.03$  19.18$  13.63$
|618>   Q  -1.3290  13.15$  19.95$  14$
|619>   Q  0.6645  7.69$  14.5$  1.57$
|620>   Q  0.6645  8.36$  15.86$  2.09$
|621>   Q  -1.3290  7.88$  15.33$  1.6$
|622>   Q  0.6645  7.33$  9.39$  2.54$
|623>   Q  0.6645  7.45$  9.01$  1.09$
|624>   Q  -1.3290  7.06$  9.28$  1.77$
|625>   Q  0.6645  17.29$  7.11$  5.47$
|626>   Q  0.6645  17.44$  8.04$  6.81$
|627>   Q  -1.3290  17.2$  7.79$  6$
|628>   Q  0.6645  8.04$  15.08$  16.3$
|629>   Q  0.6645  7.11$  13.79$  16.28$
|630>   Q  -1.3290  7.81$  14.23$  16.39$
|631>   Q  0.6645  7.58$  19.33$  15.96$
|632>   Q  0.6645  6.75$  18.87$  14.68$
|633>   Q  -1.3290  7.12$  18.8$  15.47$
|634>   Q  0.6645  18.36$  4.64$  8.05$
|635>   Q  0.6645  18.64$  4.36$  6.59$
|636>   Q  -1.3290  18.35$  4.18$  7.36$
|637>   Q  0.6645  9.98$  17.42$  6.05$
|638>   Q  0.6645  9.69$  15.94$  6.06$
|639>   Q  -1.3290  10.12$  16.63$  5.84$
|640>   Q  0.6645  12.92$  3.46$  9.15$
|641>   Q  0.6645  13.13$  5.04$  9.21$
|642>   Q  -1.3290  13.12$  4.22$  9.52$
|643>   Q  0.6645  15.91$  17.69$  11.15$
|644>   Q  0.6645  16.41$  17.86$  12.56$
|645>   Q  -1.3290  15.91$  17.54$  11.98$
|646>   Q  0.6645  14.45$  2.96$  17.44$
|647>   Q  0.6645  14.72$  2.59$  18.95$
|648>   Q  -1.3290  14.79$  3.05$  18.21$
|649>   Q  0.6645  6.53$  18.97$  9.8$
|650>   Q  0.6645  7.99$  19.22$  10.32$
|651>   Q  -1.3290  7.16$  19.38$  10.26$
|652>   Q  0.6645  15.67$  7.06$  12.29$
|653>   Q  0.6645  14.26$  7.54$  11.79$
|654>   Q  -1.3290  14.94$  7.52$  12.31$
|655>   Q  0.6645  15.11$  8.57$  5.59$
|656>   Q  0.6645  14.91$  10.09$  5.73$
|657>   Q  -1.3290  14.71$  9.28$  5.79$
|658>   Q  0.6645  15.03$  14.99$  5.34$
|659>   Q  0.6645  13.74$  15.73$  5.18$
|660>   Q  -1.3290  14.56$  15.65$  5.1$
|661> *
|662> 
|663>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.070000   10.340000   11.940000
  H     10.600000    9.790000   11.150000
  H      9.080000   10.690000   11.640000
  C     10.830000   11.510000   12.390000
  H     10.230000   12.160000   12.930000
  H     11.580000   11.210000   13.100000
  C     11.470000   12.110000   11.100000
  H     12.590000   12.040000   11.110000
  H     11.280000   13.170000   11.160000
  C     11.040000   11.470000    9.750000
  H      9.980000   11.600000    9.510000
  H     11.220000   10.370000    9.620000
  O     11.790000   12.080000    8.650000
  H     12.630000   11.510000    8.620000
  O      9.910000    9.460000   13.090000
  H      9.840000    8.550000   12.850000
  O      7.710000   12.820000   13.180000
  H      8.550000   13.270000   13.010000
  H      7.490000   12.420000   12.330000
  O      8.560000   10.620000    7.230000
  H      8.890000   10.230000    8.070000
  H      8.320000   11.520000    7.370000
  O      8.000000   13.450000    8.210000
  H      8.780000   13.790000    8.610000
  H      7.490000   13.270000    8.990000
  O      9.170000    6.300000   12.960000
  H      8.380000    6.840000   12.880000
  H      9.260000    6.020000   13.880000
  O     10.560000    6.200000   10.450000
  H     10.310000    5.440000    9.880000
  H      9.980000    6.090000   11.180000
  O      6.880000    9.760000    9.390000
  H      6.980000    9.600000    8.450000
  H      7.020000    8.860000    9.640000
  O      6.500000   12.460000   10.340000
  H      6.530000   11.470000   10.390000
  H      5.780000   12.740000   10.970000
  O      7.090000    7.070000   10.400000
  H      6.960000    6.950000   11.330000
  H      6.770000    6.350000    9.820000
  O     13.260000    7.190000   10.120000
  H     12.530000    6.700000   10.430000
  H     14.100000    6.680000    9.960000
  O     11.200000   10.200000    5.930000
  H     10.280000   10.290000    6.250000
  H     11.840000   10.120000    6.660000
  O      6.660000    7.870000   13.130000
  H      6.200000    8.530000   12.590000
  H      6.170000    7.060000   13.100000
  O     14.440000   11.580000    8.080000
  H     14.440000   11.680000    7.110000
  H     14.470000   12.490000    8.410000
  O     12.670000    8.570000    7.830000
  H     13.520000    8.940000    7.540000
  H     12.830000    8.070000    8.640000
  O     12.120000   15.410000   13.220000
  H     11.590000   14.740000   12.830000
  H     13.050000   15.110000   13.130000
  O      9.760000    4.650000    8.450000
  H      9.770000    3.690000    8.450000
  H      9.910000    5.010000    7.560000
  O     12.850000    9.370000   15.610000
  H     11.920000    9.570000   15.500000
  H     12.870000    9.350000   16.620000
  O      6.310000   15.710000   10.890000
  H      6.030000   16.420000   10.320000
  H      7.050000   15.260000   10.440000
  O      9.890000   15.220000    9.300000
  H      9.430000   15.920000    8.830000
  H     10.820000   15.470000    9.030000
  O      9.860000    8.520000    8.710000
  H     10.720000    8.650000    8.300000
  H     10.070000    7.900000    9.420000
  O      9.610000   14.580000   12.200000
  H      9.630000   15.340000   12.710000
  H      9.730000   14.900000   11.340000
  O     11.420000    3.690000   12.170000
  H     11.540000    4.140000   11.350000
  H     12.180000    3.980000   12.740000
  O     10.090000   10.230000   15.580000
  H     10.460000   11.100000   15.780000
  H      9.920000   10.150000   14.620000
  O      6.250000   15.500000   14.390000
  H      6.690000   14.760000   13.970000
  H      5.430000   15.190000   14.860000
  O      6.140000   12.010000   15.160000
  H      6.370000   11.120000   15.370000
  H      6.720000   12.260000   14.500000
  O      9.060000    4.850000   15.770000
  H      9.570000    4.100000   15.510000
  H      9.820000    5.410000   16.080000
  O     11.710000   13.620000    6.240000
  H     11.640000   13.100000    7.060000
  H     11.220000   13.150000    5.570000
  O      7.730000   15.580000    6.440000
  H      7.810000   14.710000    6.700000
  H      6.990000   15.740000    5.820000
  Q     12.480000   17.100000   12.670000
  Q     13.850000   17.600000   12.440000
  Q     13.050000   17.660000   12.440000
  Q      6.010000    4.250000   13.380000
  Q      6.980000    4.600000   12.300000
  Q      6.330000    4.730000   12.780000
  Q     16.990000   13.010000   16.620000
  Q     18.290000   13.460000   17.300000
  Q     17.450000   13.430000   17.210000
  Q     20.550000   10.460000    7.070000
  Q     20.530000    8.970000    6.750000
  Q     20.770000    9.640000    7.180000
  Q      7.880000   17.180000    7.510000
  Q      8.930000   18.130000    7.780000
  Q      8.410000   17.550000    8.030000
  Q     10.920000    7.120000   17.420000
  Q     12.020000    6.470000   16.330000
  Q     11.210000    6.690000   16.680000
  Q     18.700000    8.530000   17.090000
  Q     18.500000    7.620000   18.340000
  Q     18.430000    8.350000   17.880000
  Q     12.360000   10.750000    4.170000
  Q     13.310000   11.150000    2.980000
  Q     12.590000   10.790000    3.350000
  Q     17.660000   13.810000    5.250000
  Q     16.530000   12.820000    5.790000
  Q     16.890000   13.460000    5.290000
  Q      1.110000    9.970000   15.670000
  Q      1.460000    8.440000   16.000000
  Q      1.020000    9.190000   16.080000
  Q      7.490000   13.770000   20.250000
  Q      7.520000   15.010000   21.110000
  Q      7.140000   14.460000   20.610000
  Q      2.900000   16.720000    8.920000
  Q      1.390000   16.960000    9.000000
  Q      2.220000   17.100000    9.230000
  Q      2.670000   16.140000   12.490000
  Q      2.070000   15.590000   11.090000
  Q      2.090000   15.810000   11.950000
  Q      4.280000    6.760000   17.880000
  Q      4.320000    5.290000   18.640000
  Q      4.280000    5.880000   17.960000
  Q     15.170000    9.590000   13.300000
  Q     14.220000   10.220000   14.260000
  Q     14.830000   10.260000   13.710000
  Q     15.750000   15.260000   14.710000
  Q     14.990000   16.430000   15.480000
  Q     15.100000   15.720000   14.990000
  Q      4.820000   16.480000   17.370000
  Q      5.640000   17.250000   16.100000
  Q      4.990000   16.840000   16.560000
  Q     11.770000   12.520000   19.300000
  Q     12.380000   12.150000   17.970000
  Q     12.030000   12.000000   18.720000
  Q      1.860000    6.090000   15.420000
  Q      2.550000    6.530000   16.580000
  Q      1.870000    6.450000   16.140000
  Q      8.430000   19.670000    6.460000
  Q      9.580000   19.570000    5.370000
  Q      9.150000   19.330000    6.100000
  Q     10.280000    8.090000   19.310000
  Q      9.230000    6.770000   19.220000
  Q      9.990000    7.200000   19.170000
  Q     18.010000   14.980000    8.100000
  Q     16.550000   15.180000    8.680000
  Q     17.360000   15.370000    8.510000
  Q     20.740000    9.580000    9.270000
  Q     20.010000    9.200000   10.540000
  Q     20.560000    9.690000   10.090000
  Q      4.180000    4.510000   12.010000
  Q      2.980000    3.980000   11.060000
  Q      3.760000    4.320000   11.290000
  Q     14.530000   20.710000    6.030000
  Q     13.450000   20.280000    5.130000
  Q     14.030000   20.150000    5.720000
  Q     18.570000    6.420000    9.190000
  Q     19.370000    5.300000    9.730000
  Q     18.690000    5.700000    9.600000
  Q      1.490000   13.780000   10.250000
  Q      2.180000   14.290000    8.920000
  Q      2.150000   14.000000    9.720000
  Q      1.140000   10.480000   13.500000
  Q      0.330000   11.780000   13.830000
  Q      0.840000   11.090000   14.000000
  Q     11.030000    6.920000    4.590000
  Q     11.350000    8.550000    4.770000
  Q     11.040000    7.800000    4.370000
  Q     16.010000   11.040000   14.820000
  Q     17.430000   11.090000   15.290000
  Q     16.630000   11.330000   15.330000
  Q      4.220000   13.760000   13.710000
  Q      3.070000   14.370000   14.560000
  Q      3.860000   14.110000   14.410000
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  Q      2.580000    9.890000    7.800000
  Q      2.050000    9.630000    7.220000
  Q      2.740000    3.980000   14.060000
  Q      3.670000    5.220000   14.010000
  Q      2.950000    4.810000   14.120000
  Q      8.360000   13.170000   18.260000
  Q      9.330000   13.570000   19.500000
  Q      8.850000   13.080000   19.020000
  Q     13.650000   18.790000   15.960000
  Q     13.600000   17.860000   17.140000
  Q     13.980000   18.390000   16.630000
  Q      8.670000    1.410000   13.600000
  Q      8.060000    0.040000   13.230000
  Q      8.040000    0.870000   13.340000
  Q      8.050000    3.730000   16.990000
  Q      7.230000    3.220000   18.190000
  Q      7.480000    3.250000   17.370000
  Q      8.930000    9.220000   21.430000
  Q      9.770000    8.110000   21.910000
  Q      9.020000    8.450000   21.650000
  Q      7.060000    8.270000   15.920000
  Q      8.100000    9.350000   16.230000
  Q      7.330000    9.030000   16.190000
  Q      3.190000   13.140000   17.340000
  Q      4.350000   12.850000   16.470000
  Q      3.970000   12.900000   17.170000
  Q     17.160000    6.200000   15.860000
  Q     15.530000    6.510000   16.040000
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  Q     10.890000   13.720000    3.430000
  Q     11.430000   12.190000    3.490000
  Q     10.910000   12.890000    3.660000
  Q      8.180000   17.170000   15.980000
  Q      9.600000   16.840000   15.880000
  Q      8.860000   16.780000   16.240000
  Q     12.120000   -0.530000   14.710000
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  Q      9.290000   11.470000   20.660000
  Q      8.590000   11.380000   22.040000
  Q      9.040000   11.100000   21.410000
  Q     19.850000   15.820000   11.160000
  Q     18.730000   15.640000   10.090000
  Q     19.280000   15.380000   10.680000
  Q     15.890000    2.700000    9.710000
  Q     14.840000    3.610000   10.400000
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  Q     19.740000   11.150000   15.860000
  Q     19.780000   10.020000   14.920000
  Q     19.400000   10.500000   15.450000
  Q     17.320000    8.770000    9.010000
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  Q     17.410000    8.020000    8.610000
  Q      6.240000    4.360000    8.580000
  Q      7.770000    4.810000    8.580000
  Q      6.930000    4.910000    8.450000
  Q      8.800000   16.200000   18.260000
  Q      9.380000   17.110000   19.300000
  Q      8.990000   16.440000   19.040000
  Q      4.460000   15.370000    6.640000
  Q      4.590000   16.630000    5.600000
  Q      4.390000   16.190000    6.340000
  Q      8.760000   18.240000    3.060000
  Q      8.770000   17.270000    4.270000
  Q      8.510000   17.560000    3.510000
  Q     12.290000   16.550000   17.400000
  Q     11.760000   17.120000   18.780000
  Q     12.310000   16.770000   18.240000
  Q     14.090000   18.590000    6.990000
  Q     13.570000   18.200000    8.330000
  Q     14.100000   18.130000    7.690000
  Q     14.770000   12.120000    4.700000
  Q     13.520000   12.540000    5.540000
  Q     14.210000   12.120000    5.370000
  Q     15.950000    6.000000   18.450000
  Q     15.180000    4.840000   19.080000
  Q     15.530000    5.610000   19.060000
  Q     19.970000    9.820000    4.220000
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  Q      9.480000    6.270000    5.910000
  Q      9.380000    4.840000    5.180000
  Q      9.760000    5.490000    5.600000
  Q      8.050000    7.370000   20.610000
  Q      7.760000    5.760000   20.810000
  Q      7.760000    6.540000   20.430000
  Q     11.140000   15.320000    1.310000
  Q     12.290000   14.670000    0.700000
  Q     11.490000   14.790000    0.760000
  Q     13.940000   10.720000   20.530000
  Q     15.160000   10.480000   19.410000
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  Q     14.310000    7.070000   14.110000
  Q     13.490000    7.290000   15.460000
  Q     13.860000    6.830000   14.860000
  Q     11.200000   14.410000   20.540000
  Q     11.910000   15.040000   19.360000
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  Q     16.800000    5.710000    3.910000
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  Q     17.580000    6.000000    3.840000
  Q     10.860000   19.420000   16.420000
  Q     11.790000   20.200000   17.420000
  Q     11.050000   19.870000   17.110000
  Q     10.030000   19.990000   11.180000
  Q     10.580000   19.050000    9.990000
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  Q     12.720000    9.710000    1.020000
  Q     11.820000   10.650000    0.250000
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  Q     10.470000   19.770000   14.160000
  Q      9.630000   18.560000   13.910000
  Q     10.030000   19.110000   14.420000
  Q     16.190000   16.560000    5.750000
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  Q      5.000000    3.100000    9.270000
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  Q      4.910000   11.940000    9.380000
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  Q     12.040000   15.860000    6.870000
  Q     12.960000   16.720000    7.710000
  Q     12.380000   16.120000    7.590000
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  Q      7.180000    5.830000   15.780000
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  Q     13.130000    5.040000    9.210000
  Q     13.120000    4.220000    9.520000
  Q     15.910000   17.690000   11.150000
  Q     16.410000   17.860000   12.560000
  Q     15.910000   17.540000   11.980000
  Q     14.450000    2.960000   17.440000
  Q     14.720000    2.590000   18.950000
  Q     14.790000    3.050000   18.210000
  Q      6.530000   18.970000    9.800000
  Q      7.990000   19.220000   10.320000
  Q      7.160000   19.380000   10.260000
  Q     15.670000    7.060000   12.290000
  Q     14.260000    7.540000   11.790000
  Q     14.940000    7.520000   12.310000
  Q     15.110000    8.570000    5.590000
  Q     14.910000   10.090000    5.730000
  Q     14.710000    9.280000    5.790000
  Q     15.030000   14.990000    5.340000
  Q     13.740000   15.730000    5.180000
  Q     14.560000   15.650000    5.100000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.029542   19.539768   22.563330
   1 H     1.0000    0     1.008   20.031097   18.500419   21.070446
   2 H     1.0000    0     1.008   17.158713   20.201172   21.996412
   3 C     6.0000    0    12.011   20.465734   21.750748   23.413707
   4 H     1.0000    0     1.008   19.331898   22.979070   24.434159
   5 H     1.0000    0     1.008   21.883029   21.183830   24.755412
   6 C     6.0000    0    12.011   21.675159   22.884583   20.975960
   7 H     1.0000    0     1.008   23.791652   22.752303   20.994857
   8 H     1.0000    0     1.008   21.316111   24.887693   21.089344
   9 C     6.0000    0    12.011   20.862577   21.675159   18.424830
  10 H     1.0000    0     1.008   18.859467   21.920823   17.971296
  11 H     1.0000    0     1.008   21.202727   19.596460   18.179165
  12 O     8.0000    0    15.999   22.279871   22.827892   16.346131
  13 H     1.0000    0     1.008   23.867241   21.750748   16.289439
  14 O     8.0000    0    15.999   18.727186   17.876809   24.736515
  15 H     1.0000    0     1.008   18.594905   16.157158   24.282981
  16 O     8.0000    0    15.999   14.569788   24.226289   24.906590
  17 H     1.0000    0     1.008   16.157158   25.076666   24.585337
  18 H     1.0000    0     1.008   14.154049   23.470399   23.300323
  19 O     8.0000    0    15.999   16.176056   20.068892   13.662720
  20 H     1.0000    0     1.008   16.799665   19.331898   15.250090
  21 H     1.0000    0     1.008   15.722521   21.769645   13.927282
  22 O     8.0000    0    15.999   15.117809   25.416817   15.514652
  23 H     1.0000    0     1.008   16.591795   26.059323   16.270542
  24 H     1.0000    0     1.008   14.154049   25.076666   16.988638
  25 O     8.0000    0    15.999   17.328789   11.905275   24.490851
  26 H     1.0000    0     1.008   15.835905   12.925727   24.339673
  27 H     1.0000    0     1.008   17.498864   11.376151   26.229399
  28 O     8.0000    0    15.999   19.955508   11.716302   19.747638
  29 H     1.0000    0     1.008   19.483076   10.280110   18.670494
  30 H     1.0000    0     1.008   18.859467   11.508432   21.127138
  31 O     8.0000    0    15.999   13.001316   18.443727   17.744528
  32 H     1.0000    0     1.008   13.190288   18.141371   15.968186
  33 H     1.0000    0     1.008   13.265877   16.742974   18.216960
  34 O     8.0000    0    15.999   12.283220   23.545988   19.539768
  35 H     1.0000    0     1.008   12.339912   21.675159   19.634255
  36 H     1.0000    0     1.008   10.922617   24.075111   20.730296
  37 O     8.0000    0    15.999   13.398158   13.360364   19.653152
  38 H     1.0000    0     1.008   13.152494   13.133597   21.410597
  39 H     1.0000    0     1.008   12.793446   11.999761   18.557111
  40 O     8.0000    0    15.999   25.057769   13.587131   19.124028
  41 H     1.0000    0     1.008   23.678268   12.661165   19.709844
  42 H     1.0000    0     1.008   26.645138   12.623371   18.821672
  43 O     8.0000    0    15.999   21.164933   19.275207   11.206076
  44 H     1.0000    0     1.008   19.426385   19.445282   11.810788
  45 H     1.0000    0     1.008   22.374357   19.124028   12.585576
  46 O     8.0000    0    15.999   12.585576   14.872145   24.812104
  47 H     1.0000    0     1.008   11.716302   16.119364   23.791652
  48 H     1.0000    0     1.008   11.659610   13.341467   24.755412
  49 O     8.0000    0    15.999   27.287645   21.883029   15.268987
  50 H     1.0000    0     1.008   27.287645   22.072001   13.435953
  51 H     1.0000    0     1.008   27.344337   23.602679   15.892597
  52 O     8.0000    0    15.999   23.942830   16.194953   14.796556
  53 H     1.0000    0     1.008   25.549097   16.894152   14.248535
  54 H     1.0000    0     1.008   24.245186   15.250090   16.327234
  55 O     8.0000    0    15.999   22.903481   29.120680   24.982179
  56 H     1.0000    0     1.008   21.901926   27.854563   24.245186
  57 H     1.0000    0     1.008   24.660926   28.553762   24.812104
  58 O     8.0000    0    15.999   18.443727    8.787227   15.968186
  59 H     1.0000    0     1.008   18.462624    6.973089   15.968186
  60 H     1.0000    0     1.008   18.727186    9.467528   14.286330
  61 O     8.0000    0    15.999   24.282981   17.706734   29.498625
  62 H     1.0000    0     1.008   22.525536   18.084679   29.290755
  63 H     1.0000    0     1.008   24.320775   17.668939   31.407248
  64 O     8.0000    0    15.999   11.924172   29.687598   20.579118
  65 H     1.0000    0     1.008   11.395049   31.029303   19.501974
  66 H     1.0000    0     1.008   13.322569   28.837221   19.728741
  67 O     8.0000    0    15.999   18.689391   28.761632   17.574453
  68 H     1.0000    0     1.008   17.820117   30.084440   16.686282
  69 H     1.0000    0     1.008   20.446837   29.234063   17.064227
  70 O     8.0000    0    15.999   18.632700   16.100467   16.459515
  71 H     1.0000    0     1.008   20.257864   16.346131   15.684727
  72 H     1.0000    0     1.008   19.029542   14.928836   17.801220
  73 O     8.0000    0    15.999   18.160268   27.552207   23.054659
  74 H     1.0000    0     1.008   18.198063   28.988399   24.018419
  75 H     1.0000    0     1.008   18.387035   28.156919   21.429494
  76 O     8.0000    0    15.999   21.580672    6.973089   22.997967
  77 H     1.0000    0     1.008   21.807440    7.823466   21.448392
  78 H     1.0000    0     1.008   23.016864    7.521110   24.075111
  79 O     8.0000    0    15.999   19.067337   19.331898   29.441933
  80 H     1.0000    0     1.008   19.766535   20.975960   29.819878
  81 H     1.0000    0     1.008   18.746083   19.180720   27.627796
  82 O     8.0000    0    15.999   11.810788   29.290755   27.193159
  83 H     1.0000    0     1.008   12.642268   27.892358   26.399474
  84 H     1.0000    0     1.008   10.261213   28.704940   28.081330
  85 O     8.0000    0    15.999   11.602918   22.695611   28.648248
  86 H     1.0000    0     1.008   12.037555   21.013755   29.045091
  87 H     1.0000    0     1.008   12.698960   23.168042   27.401029
  88 O     8.0000    0    15.999   17.120919    9.165172   29.800981
  89 H     1.0000    0     1.008   18.084679    7.747877   29.309652
  90 H     1.0000    0     1.008   18.557111   10.223418   30.386796
  91 O     8.0000    0    15.999   22.128693   25.738070   11.791891
  92 H     1.0000    0     1.008   21.996412   24.755412   13.341467
  93 H     1.0000    0     1.008   21.202727   24.849899   10.525775
  94 O     8.0000    0    15.999   14.607583   29.441933   12.169836
  95 H     1.0000    0     1.008   14.758761   27.797871   12.661165
  96 H     1.0000    0     1.008   13.209186   29.744289   10.998206
  97 Q     0.6645    0     0.000   23.583782   32.314317   23.942830
  98 Q     0.6645    0     0.000   26.172707   33.259180   23.508193
  99 Q    -1.3290    0     0.000   24.660926   33.372564   23.508193
 100 Q     0.6645    0     0.000   11.357254    8.031336   25.284536
 101 Q     0.6645    0     0.000   13.190288    8.692740   23.243631
 102 Q    -1.3290    0     0.000   11.961966    8.938405   24.150700
 103 Q     0.6645    0     0.000   32.106447   24.585337   31.407248
 104 Q     0.6645    0     0.000   34.563091   25.435714   32.692262
 105 Q    -1.3290    0     0.000   32.975721   25.379022   32.522187
 106 Q     0.6645    0     0.000   38.833872   19.766535   13.360364
 107 Q     0.6645    0     0.000   38.796078   16.950843   12.755651
 108 Q    -1.3290    0     0.000   39.249612   18.216960   13.568234
 109 Q     0.6645    0     0.000   14.891042   32.465495   14.191843
 110 Q     0.6645    0     0.000   16.875254   34.260735   14.702069
 111 Q    -1.3290    0     0.000   15.892597   33.164694   15.174501
 112 Q     0.6645    0     0.000   20.635809   13.454850   32.919029
 113 Q     0.6645    0     0.000   22.714508   12.226528   30.859228
 114 Q    -1.3290    0     0.000   21.183830   12.642268   31.520632
 115 Q     0.6645    0     0.000   35.337879   16.119364   32.295420
 116 Q     0.6645    0     0.000   34.959933   14.399713   34.657577
 117 Q    -1.3290    0     0.000   34.827653   15.779213   33.788303
 118 Q     0.6645    0     0.000   23.357015   20.314556    7.880158
 119 Q     0.6645    0     0.000   25.152255   21.070446    5.631384
 120 Q    -1.3290    0     0.000   23.791652   20.390145    6.330583
 121 Q     0.6645    0     0.000   33.372564   26.097118    9.921062
 122 Q     0.6645    0     0.000   31.237173   24.226289   10.941514
 123 Q    -1.3290    0     0.000   31.917474   25.435714    9.996651
 124 Q     0.6645    0     0.000    2.097596   18.840570   29.612009
 125 Q     0.6645    0     0.000    2.759000   15.949289   30.235618
 126 Q    -1.3290    0     0.000    1.927521   17.366583   30.386796
 127 Q     0.6645    0     0.000   14.154049   26.021529   38.266954
 128 Q     0.6645    0     0.000   14.210741   28.364789   39.892119
 129 Q    -1.3290    0     0.000   13.492645   27.325440   38.947256
 130 Q     0.6645    0     0.000    5.480206   31.596221   16.856357
 131 Q     0.6645    0     0.000    2.626719   32.049755   17.007535
 132 Q    -1.3290    0     0.000    4.195192   32.314317   17.442172
 133 Q     0.6645    0     0.000    5.045569   30.500180   23.602679
 134 Q     0.6645    0     0.000    3.911733   29.460830   20.957063
 135 Q    -1.3290    0     0.000    3.949528   29.876570   22.582227
 136 Q     0.6645    0     0.000    8.088028   12.774549   33.788303
 137 Q     0.6645    0     0.000    8.163617    9.996651   35.224495
 138 Q    -1.3290    0     0.000    8.088028   11.111590   33.939481
 139 Q     0.6645    0     0.000   28.667145   18.122474   25.133358
 140 Q     0.6645    0     0.000   26.871906   19.313001   26.947495
 141 Q    -1.3290    0     0.000   28.024639   19.388590   25.908145
 142 Q     0.6645    0     0.000   29.763187   28.837221   27.797871
 143 Q     0.6645    0     0.000   28.326995   31.048200   29.252961
 144 Q    -1.3290    0     0.000   28.534865   29.706495   28.326995
 145 Q     0.6645    0     0.000    9.108480   31.142687   32.824543
 146 Q     0.6645    0     0.000   10.658055   32.597776   30.424591
 147 Q    -1.3290    0     0.000    9.429733   31.822988   31.293865
 148 Q     0.6645    0     0.000   22.242077   23.659371   36.471714
 149 Q     0.6645    0     0.000   23.394810   22.960173   33.958379
 150 Q    -1.3290    0     0.000   22.733405   22.676714   35.375673
 151 Q     0.6645    0     0.000    3.514891   11.508432   29.139577
 152 Q     0.6645    0     0.000    4.818802   12.339912   31.331659
 153 Q    -1.3290    0     0.000    3.533788   12.188734   30.500180
 154 Q     0.6645    0     0.000   15.930391   37.170913   12.207631
 155 Q     0.6645    0     0.000   18.103576   36.981940   10.147829
 156 Q    -1.3290    0     0.000   17.290994   36.528406   11.527329
 157 Q     0.6645    0     0.000   19.426385   15.287884   36.490612
 158 Q     0.6645    0     0.000   17.442172   12.793446   36.320536
 159 Q    -1.3290    0     0.000   18.878364   13.606028   36.226050
 160 Q     0.6645    0     0.000   34.033968   28.308097   15.306782
 161 Q     0.6645    0     0.000   31.274968   28.686043   16.402823
 162 Q    -1.3290    0     0.000   32.805646   29.045091   16.081569
 163 Q     0.6645    0     0.000   39.192920   18.103576   17.517761
 164 Q     0.6645    0     0.000   37.813420   17.385480   19.917713
 165 Q    -1.3290    0     0.000   38.852769   18.311446   19.067337
 166 Q     0.6645    0     0.000    7.899055    8.522665   22.695611
 167 Q     0.6645    0     0.000    5.631384    7.521110   20.900371
 168 Q    -1.3290    0     0.000    7.105370    8.163617   21.335008
 169 Q     0.6645    0     0.000   27.457721   39.136228   11.395049
 170 Q     0.6645    0     0.000   25.416817   38.323646    9.694295
 171 Q    -1.3290    0     0.000   26.512858   38.077982   10.809233
 172 Q     0.6645    0     0.000   35.092214   12.132042   17.366583
 173 Q     0.6645    0     0.000   36.603995   10.015549   18.387035
 174 Q    -1.3290    0     0.000   35.318981   10.771439   18.141371
 175 Q     0.6645    0     0.000    2.815692   26.040426   19.369693
 176 Q     0.6645    0     0.000    4.119603   27.004186   16.856357
 177 Q    -1.3290    0     0.000    4.062911   26.456166   18.368138
 178 Q     0.6645    0     0.000    2.154288   19.804330   25.511303
 179 Q     0.6645    0     0.000    0.623610   22.260974   26.134912
 180 Q    -1.3290    0     0.000    1.587370   20.957063   26.456166
 181 Q     0.6645    0     0.000   20.843679   13.076905    8.673843
 182 Q     0.6645    0     0.000   21.448392   16.157158    9.013994
 183 Q    -1.3290    0     0.000   20.862577   14.739864    8.258103
 184 Q     0.6645    0     0.000   30.254515   20.862577   28.005741
 185 Q     0.6645    0     0.000   32.937927   20.957063   28.893913
 186 Q    -1.3290    0     0.000   31.426146   21.410597   28.969502
 187 Q     0.6645    0     0.000    7.974644   26.002632   25.908145
 188 Q     0.6645    0     0.000    5.801459   27.155365   27.514413
 189 Q    -1.3290    0     0.000    7.294343   26.664036   27.230954
 190 Q     0.6645    0     0.000    2.305466   18.141371   13.624925
 191 Q     0.6645    0     0.000    4.875493   18.689391   14.739864
 192 Q    -1.3290    0     0.000    3.873939   18.198063   13.643823
 193 Q     0.6645    0     0.000    5.177850    7.521110   26.569549
 194 Q     0.6645    0     0.000    6.935295    9.864370   26.475063
 195 Q    -1.3290    0     0.000    5.574692    9.089583   26.682933
 196 Q     0.6645    0     0.000   15.798110   24.887693   34.506399
 197 Q     0.6645    0     0.000   17.631145   25.643584   36.849660
 198 Q    -1.3290    0     0.000   16.724076   24.717618   35.942591
 199 Q     0.6645    0     0.000   25.794762   35.507954   30.160029
 200 Q     0.6645    0     0.000   25.700275   33.750509   32.389906
 201 Q    -1.3290    0     0.000   26.418371   34.752064   31.426146
 202 Q     0.6645    0     0.000   16.383926    2.664514   25.700275
 203 Q     0.6645    0     0.000   15.231193    0.075589   25.001077
 204 Q    -1.3290    0     0.000   15.193398    1.644062   25.208947
 205 Q     0.6645    0     0.000   15.212295    7.048678   32.106447
 206 Q     0.6645    0     0.000   13.662720    6.084918   34.374118
 207 Q    -1.3290    0     0.000   14.135151    6.141610   32.824543
 208 Q     0.6645    0     0.000   16.875254   17.423275   40.496831
 209 Q     0.6645    0     0.000   18.462624   15.325679   41.403900
 210 Q    -1.3290    0     0.000   17.045330   15.968186   40.912571
 211 Q     0.6645    0     0.000   13.341467   15.628035   30.084440
 212 Q     0.6645    0     0.000   15.306782   17.668939   30.670255
 213 Q    -1.3290    0     0.000   13.851693   17.064227   30.594666
 214 Q     0.6645    0     0.000    6.028226   24.831001   32.767851
 215 Q     0.6645    0     0.000    8.220309   24.282981   31.123789
 216 Q    -1.3290    0     0.000    7.502213   24.377467   32.446598
 217 Q     0.6645    0     0.000   32.427700   11.716302   29.971056
 218 Q     0.6645    0     0.000   29.347447   12.302117   30.311207
 219 Q    -1.3290    0     0.000   30.878125   11.546227   30.594666
 220 Q     0.6645    0     0.000   20.579118   25.927043    6.481761
 221 Q     0.6645    0     0.000   21.599570   23.035762    6.595144
 222 Q    -1.3290    0     0.000   20.616912   24.358570    6.916398
 223 Q     0.6645    0     0.000   15.457960   32.446598   30.197824
 224 Q     0.6645    0     0.000   18.141371   31.822988   30.008851
 225 Q    -1.3290    0     0.000   16.742974   31.709605   30.689152
 226 Q     0.6645    0     0.000   22.903481   -1.001555   27.797871
 227 Q     0.6645    0     0.000   20.749193    0.056692   29.706495
 228 Q    -1.3290    0     0.000   21.864131    0.113384   28.497070
 229 Q     0.6645    0     0.000   17.555556   21.675159   39.041742
 230 Q     0.6645    0     0.000   16.232747   21.505083   41.649564
 231 Q    -1.3290    0     0.000   17.083124   20.975960   40.459037
 232 Q     0.6645    0     0.000   37.511064   29.895467   21.089344
 233 Q     0.6645    0     0.000   35.394570   29.555317   19.067337
 234 Q    -1.3290    0     0.000   36.433920   29.063988   20.182275
 235 Q     0.6645    0     0.000   30.027748    5.102261   18.349241
 236 Q     0.6645    0     0.000   28.043536    6.821911   19.653152
 237 Q    -1.3290    0     0.000   29.517522    6.160507   19.445282
 238 Q     0.6645    0     0.000   37.303194   21.070446   29.971056
 239 Q     0.6645    0     0.000   37.378783   18.935056   28.194714
 240 Q    -1.3290    0     0.000   36.660687   19.842124   29.196269
 241 Q     0.6645    0     0.000   32.730057   16.572898   17.026432
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 487 Q     0.6645    0     0.000   22.733405   29.309652   28.289200
 488 Q     0.6645    0     0.000   21.221624   28.100228   30.197824
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 490 Q     0.6645    0     0.000    8.295898   23.300323   13.246980
 491 Q     0.6645    0     0.000    6.765220   22.166488   10.903720
 492 Q    -1.3290    0     0.000    7.351035   23.281426   11.905275
 493 Q     0.6645    0     0.000   21.845234   40.477934   23.319220
 494 Q     0.6645    0     0.000   20.049994   41.649564   21.391700
 495 Q    -1.3290    0     0.000   20.446837   40.666906   22.601125
 496 Q     0.6645    0     0.000   37.340988   29.328550    8.125822
 497 Q     0.6645    0     0.000   34.808755   29.989954    9.127377
 498 Q    -1.3290    0     0.000   35.923694   28.969502    8.654946
 499 Q     0.6645    0     0.000   24.075111   12.869035   12.944624
 500 Q     0.6645    0     0.000   23.035762   10.695850   11.470638
 501 Q    -1.3290    0     0.000   24.037316   11.413946   12.415501
 502 Q     0.6645    0     0.000    8.182514   34.052865   17.687837
 503 Q     0.6645    0     0.000    9.165172   33.221385   15.061117
 504 Q    -1.3290    0     0.000    9.221864   33.448153   16.629590
 505 Q     0.6645    0     0.000    7.634494   11.602918   19.501974
 506 Q     0.6645    0     0.000    8.277000   12.887932   16.780768
 507 Q    -1.3290    0     0.000    7.521110   12.661165   18.216960
 508 Q     0.6645    0     0.000   37.227605   25.756967   13.738309
 509 Q     0.6645    0     0.000   36.679584   27.873460   11.848583
 510 Q    -1.3290    0     0.000   37.170913   27.306543   13.246980
 511 Q     0.6645    0     0.000   31.709605   17.517761   33.788303
 512 Q     0.6645    0     0.000   30.311207   19.634255   32.408803
 513 Q    -1.3290    0     0.000   30.537974   18.613802   33.599331
 514 Q     0.6645    0     0.000   15.514652    1.266117   14.456405
 515 Q     0.6645    0     0.000   15.344576   -1.020452   16.213850
 516 Q    -1.3290    0     0.000   16.100467    0.113384   15.344576
 517 Q     0.6645    0     0.000   26.286091    2.985767   23.867241
 518 Q     0.6645    0     0.000   23.432604    3.344815   23.451501
 519 Q    -1.3290    0     0.000   24.793207    2.532233   23.564885
 520 Q     0.6645    0     0.000   38.607105   15.268987    7.880158
 521 Q     0.6645    0     0.000   36.169358   15.495754    9.448631
 522 Q    -1.3290    0     0.000   37.718934   15.628035    9.202966
 523 Q     0.6645    0     0.000    9.335247   13.643823   28.497070
 524 Q     0.6645    0     0.000    7.577802   15.968186   28.742734
 525 Q    -1.3290    0     0.000    8.144720   14.588686   28.138022
 526 Q     0.6645    0     0.000    9.996651   11.187179    8.673843
 527 Q     0.6645    0     0.000    8.995096    8.806124    9.902165
 528 Q    -1.3290    0     0.000   10.034446   10.034446    9.694295
 529 Q     0.6645    0     0.000    0.982658   17.347686   21.958618
 530 Q     0.6645    0     0.000    3.798350   17.461069   21.826337
 531 Q    -1.3290    0     0.000    2.399952   17.309891   22.601125
 532 Q     0.6645    0     0.000    7.899055   14.494199    6.991987
 533 Q     0.6645    0     0.000   10.676953   14.834350    6.047124
 534 Q    -1.3290    0     0.000    9.373042   14.059562    6.538452
 535 Q     0.6645    0     0.000   27.986844    9.694295   11.772994
 536 Q     0.6645    0     0.000   29.574214    7.577802   12.547782
 537 Q    -1.3290    0     0.000   29.271858    9.070685   12.264323
 538 Q     0.6645    0     0.000    7.048678   25.435714   21.448392
 539 Q     0.6645    0     0.000    9.240761   27.212056   21.958618
 540 Q    -1.3290    0     0.000    8.465973   25.908145   22.128693
 541 Q     0.6645    0     0.000    8.390384   22.279871   35.640235
 542 Q     0.6645    0     0.000   10.847028   21.013755   36.150461
 543 Q    -1.3290    0     0.000    9.354144   21.523981   36.585098
 544 Q     0.6645    0     0.000   14.059562   12.321014   13.435953
 545 Q     0.6645    0     0.000   15.741419   14.097357   14.834350
 546 Q    -1.3290    0     0.000   15.155604   13.417056   13.549336
 547 Q     0.6645    0     0.000    6.632939   16.421720   18.500419
 548 Q     0.6645    0     0.000    6.897500   19.237412   18.443727
 549 Q    -1.3290    0     0.000    6.311685   17.895706   18.953953
 550 Q     0.6645    0     0.000   29.876570   19.615357   17.952398
 551 Q     0.6645    0     0.000   32.295420   20.900371   18.292549
 552 Q    -1.3290    0     0.000   31.312762   19.690946   18.500419
 553 Q     0.6645    0     0.000   30.273413    4.969980   25.454611
 554 Q     0.6645    0     0.000   30.084440    4.478651   22.620022
 555 Q    -1.3290    0     0.000   30.197824    4.081808   24.150700
 556 Q     0.6645    0     0.000   29.782084   25.567995   35.375673
 557 Q     0.6645    0     0.000   28.742734   24.037316   37.359886
 558 Q    -1.3290    0     0.000   28.799426   25.284536   36.566201
 559 Q     0.6645    0     0.000   19.955508    3.099151   35.035523
 560 Q     0.6645    0     0.000   22.015309    4.592035   33.958379
 561 Q    -1.3290    0     0.000   21.335008    3.855041   35.167803
 562 Q     0.6645    0     0.000   32.295420   24.925488   24.339673
 563 Q     0.6645    0     0.000   30.651358   22.431049   23.697166
 564 Q    -1.3290    0     0.000   31.690707   23.697166   23.413707
 565 Q     0.6645    0     0.000    2.173185   25.001077   13.927282
 566 Q     0.6645    0     0.000    2.588925   22.449946   14.702069
 567 Q    -1.3290    0     0.000    1.738548   23.697166   14.531994
 568 Q     0.6645    0     0.000    8.371487   21.146035   27.684488
 569 Q     0.6645    0     0.000    5.442411   21.127138   27.174262
 570 Q    -1.3290    0     0.000    6.935295   20.503529   27.438823
 571 Q     0.6645    0     0.000   34.033968   39.929913   19.105131
 572 Q     0.6645    0     0.000   31.993063   37.832317   18.481522
 573 Q    -1.3290    0     0.000   32.597776   39.249612   19.086234
 574 Q     0.6645    0     0.000   13.341467   18.783878   33.599331
 575 Q     0.6645    0     0.000   14.796556   18.519316   36.169358
 576 Q    -1.3290    0     0.000   13.681617   19.048439   35.186701
 577 Q     0.6645    0     0.000   40.969263   23.432604   18.953953
 578 Q     0.6645    0     0.000   39.457482   25.908145   19.615357
 579 Q    -1.3290    0     0.000   40.610215   24.831001   19.747638
 580 Q     0.6645    0     0.000   25.813659    9.750987   26.493960
 581 Q     0.6645    0     0.000   26.890803    7.180959   27.401029
 582 Q    -1.3290    0     0.000   25.927043    8.125822   26.550652
 583 Q     0.6645    0     0.000   27.590002   15.684727   33.769406
 584 Q     0.6645    0     0.000   27.023084   13.246980   34.978831
 585 Q    -1.3290    0     0.000   26.853008   14.343021   33.882790
 586 Q     0.6645    0     0.000   32.786748   29.385241   24.755412
 587 Q     0.6645    0     0.000   33.939481   28.156919   27.287645
 588 Q    -1.3290    0     0.000   32.900132   28.308097   25.964837
 589 Q     0.6645    0     0.000   25.945940   38.947256   26.229399
 590 Q     0.6645    0     0.000   24.623132   36.244947   25.756967
 591 Q    -1.3290    0     0.000   24.849899   37.700036   26.456166
 592 Q     0.6645    0     0.000   14.531994   27.401029    2.966870
 593 Q     0.6645    0     0.000   15.798110   29.971056    3.949528
 594 Q    -1.3290    0     0.000   14.891042   28.969502    3.023562
 595 Q     0.6645    0     0.000   13.851693   17.744528    4.799904
 596 Q     0.6645    0     0.000   14.078460   17.026432    2.059801
 597 Q    -1.3290    0     0.000   13.341467   17.536659    3.344815
 598 Q     0.6645    0     0.000   32.673365   13.435953   10.336802
 599 Q     0.6645    0     0.000   32.956824   15.193398   12.869035
 600 Q    -1.3290    0     0.000   32.503290   14.720967   11.338357
 601 Q     0.6645    0     0.000   15.193398   28.497070   30.802536
 602 Q     0.6645    0     0.000   13.435953   26.059323   30.764741
 603 Q    -1.3290    0     0.000   14.758761   26.890803   30.972611
 604 Q     0.6645    0     0.000   14.324124   36.528406   30.160029
 605 Q     0.6645    0     0.000   12.755651   35.659132   27.741180
 606 Q    -1.3290    0     0.000   13.454850   35.526851   29.234063
 607 Q     0.6645    0     0.000   34.695372    8.768329   15.212295
 608 Q     0.6645    0     0.000   35.224495    8.239206   12.453295
 609 Q    -1.3290    0     0.000   34.676475    7.899055   13.908384
 610 Q     0.6645    0     0.000   18.859467   32.919029   11.432843
 611 Q     0.6645    0     0.000   18.311446   30.122235   11.451740
 612 Q    -1.3290    0     0.000   19.124028   31.426146   11.036001
 613 Q     0.6645    0     0.000   24.415262    6.538452   17.290994
 614 Q     0.6645    0     0.000   24.812104    9.524220   17.404378
 615 Q    -1.3290    0     0.000   24.793207    7.974644   17.990193
 616 Q     0.6645    0     0.000   30.065543   33.429255   21.070446
 617 Q     0.6645    0     0.000   31.010406   33.750509   23.734960
 618 Q    -1.3290    0     0.000   30.065543   33.145796   22.638919
 619 Q     0.6645    0     0.000   27.306543    5.593589   32.956824
 620 Q     0.6645    0     0.000   27.816769    4.894391   35.810310
 621 Q    -1.3290    0     0.000   27.949050    5.763665   34.411913
 622 Q     0.6645    0     0.000   12.339912   35.848105   18.519316
 623 Q     0.6645    0     0.000   15.098912   36.320536   19.501974
 624 Q    -1.3290    0     0.000   13.530439   36.622892   19.388590
 625 Q     0.6645    0     0.000   29.612009   13.341467   23.224734
 626 Q     0.6645    0     0.000   26.947495   14.248535   22.279871
 627 Q    -1.3290    0     0.000   28.232508   14.210741   23.262529
 628 Q     0.6645    0     0.000   28.553762   16.194953   10.563569
 629 Q     0.6645    0     0.000   28.175817   19.067337   10.828131
 630 Q    -1.3290    0     0.000   27.797871   17.536659   10.941514
 631 Q     0.6645    0     0.000   28.402584   28.326995   10.091138
 632 Q     0.6645    0     0.000   25.964837   29.725392    9.788781
 633 Q    -1.3290    0     0.000   27.514413   29.574214    9.637603

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.098863048792     0.00000000     0.00000000
 H      1   2   0     1.092062269287   113.58803774     0.00000000
 C      1   2   3     1.465946793032   111.72236856   238.35921414
 H      4   1   2     1.036387958247   111.12266220   164.32859936
 H      4   1   2     1.075453392760   109.97237299   278.41483153
 C      4   1   2     1.560032050953   105.41541968    38.77122095
 H      7   4   1     1.122229922966   112.21444367   245.51699705
 H      7   4   1     1.078563859955   105.05333000   133.52332468
 C      7   4   1     1.554670383072   116.50318217     6.52583569
 H     10   7   4     1.094577544078   114.16423524    64.38618394
 H     10   7   4     1.122185367932   117.37123970   301.95175815
 O     10   7   4     1.464445287472   109.82368126   183.73017042
 H     13  10   7     1.015578652789   102.23962309    87.25904356
 O      1   2   3     1.456880228433   108.54994507   120.28662311
 H     15   1   2     0.943716058992   112.94528113   329.69241265
 O      5   4   1     2.616963889701   139.94554138   335.09391930
 H     17   5   4     0.967987603226    42.67922680   233.35207526
 H     17   5   4     0.964831591523    91.76798985   341.69195283
 O     11  10   7     2.859230665756   127.95808348   181.54484313
 H     20  11  10     0.983158176490    44.59881955    77.31865782
 H     20  11  10     0.941912947145    71.36866342   225.44922180
 O     22  20  11     2.129060825810   164.38762337   342.32203629
 H     23  22  20     0.940212741883   111.77555507    50.22236401
 H     23  22  20     0.949157521173   103.47814142   304.07267182
 O     16  15   1     2.350212756327   158.81198943   211.74795219
 H     26  16  15     0.960260381355    72.07725159    59.77468382
 H     26  16  15     0.965867485735   107.19060651   315.24235238
 O     26  16  15     2.870923196465    81.62800906   174.24199647
 H     29  26  16     0.982344135219   114.26953165   200.29619939
 H     29  26  16     0.938829057923    12.87901719   214.03224415
 O     21  20  11     2.450183666585   105.13119010   109.78506423
 H     32  21  20     0.958749185137    54.42614747    41.87726541
 H     32  21  20     0.944510455209   101.75827824   129.46470570
 O     25  23  22     1.859758048779   164.83093827   354.68165715
 H     35  25  23     0.991715685063   117.08308302    15.10397134
 H     35  25  23     0.996845023060   136.13018736   209.14064472
 O     34  32  21     1.945918806117   170.14133855   159.08160027
 H     38  34  32     0.946678403683   119.69234496   329.06024981
 H     38  34  32     0.978365984691   115.69969367   116.39865260
 O     29  26  16     2.894650237939   122.64046349    51.36577120
 H     41  29  26     0.932255329832    18.54689943    58.44071840
 H     41  29  26     0.995640497368   129.05576661   110.31098002
 O     20  11  10     2.972541000558    87.48332648   343.16812195
 H     44  20  11     0.978212655817     7.54527152   178.95999256
 H     44  20  11     0.974114982946   105.50791464    23.32516851
 O     27  26  16     2.020346504934   167.62732209   252.58882811
 H     47  27  26     0.968916921103   133.03825281   168.43710198
 H     47  27  26     0.947153630622    90.02994169   284.36942974
 O     14  13  10     1.890132270504   141.23335639   204.87423759
 H     50  14  13     0.975141015443   106.73741587   294.92665893
 H     50  14  13     0.968452373635    88.11536620    39.02385814
 O     46  44  20     2.111942234058   137.19246681    91.25138440
 H     53  46  44     0.971339281611    84.20022870   125.65202419
 H     53  46  44     0.965246082613   155.53417738   246.42684765
 O      9   7   4     3.157023915019   133.37294172    61.41295817
 H     56   9   7     0.939095309327    21.97238059   267.46978609
 H     56   9   7     0.981325634028    88.59061259    51.17322438
 O     30  29  26     1.723803933166   156.50672037   125.26100306
 H     59  30  29     0.960052081921   117.06110835   175.16891233
 H     59  30  29     0.971699542040   122.73605965    30.00000688
 O      6   4   1     3.361339018903   155.39028129   325.44251503
 H     62   6   4     0.957601169590    55.45594722   329.59644035
 H     62   6   4     1.010395961987   139.88455421   273.42467950
 O     37  35  25     3.017979456524    97.63289952   338.05199719
 H     65  37  35     0.952575456329   134.24596276    86.02775028
 H     65  37  35     0.976012295005    72.03958819   349.66931123
 O     24  23  22     1.937291924311   153.35282717   160.23901435
 H     68  24  23     0.960468635615    95.12144472   340.75425273
 H     68  24  23     1.000149988752   128.39905418   236.93037878
 O     21  20  11     2.067510580384   138.59389592   223.34916252
 H     71  21  20     0.961561230500   100.12530190    67.45917221
 H     71  21  20     0.965712172441   149.38450867   202.87906003
 O     18  17   5     1.869705859220   153.35147421   144.15365109
 H     74  18  17     0.915478017213   110.65227522    88.88333049
 H     74  18  17     0.925418824101   135.92161070   311.21900494
 O     31  29  30     2.968787631340    93.11590136    70.92230138
 H     77  31  29     0.943027040970    52.12027176   350.47684122
 H     77  31  29     0.993277403347   109.05456740    85.23257002
 O     63  62   6     1.947023369146   168.20440433   254.47330027
 H     80  63  62     0.966333275842    87.35272632    37.32555301
 H     80  63  62     0.978212655817    95.46832529   147.25094922
 O     17   5   4     3.283001675297   132.01495686   200.04283512
 H     83  17   5     0.957914401186     4.80113344    78.82711298
 H     83  17   5     0.994685880065   106.63971179   216.97357284
 O     17   5   4     2.653563641596   124.33513594   101.74182906
 H     86  17   5     0.942920993509   108.05799567   322.93965707
 H     86  17   5     0.913509715329     3.35563603   358.80117240
 O     28  26  16     2.231815404553   161.85148826   164.12546502
 H     89  28  26     0.943504107039    97.75386520    69.14385483
 H     89  28  26     0.993629709701    84.27276928   165.37849841
 O     13  10   7     2.861136137970   147.41379842   242.76732223
 H     92  13  10     0.973498844375     5.72911677   356.28287958
 H     92  13  10     0.953886785735   109.92536855   296.74717102
 O     23  22  20     2.782570753817   117.22753537   157.41181951
 H     95  23  22     0.911537163258    22.99328343     7.10277367
 H     95  23  22     0.978570385818   126.98137467    68.24046262
 Q     56   9   7     1.813339460774   121.07630703   144.94048393
 Q     98  56   9     1.476414575924   123.16781578   261.72898619
 Q     99  98  56     0.802246844805    25.84238129   176.28938056
 Q     49  47  27     2.828444802360   151.13344069    22.33951758
 Q    101  49  47     1.493251485852    70.04978633   298.24953880
 Q    102 101  49     0.818413098624    25.46146374   333.89570687
 Q     64  62   6     5.510898293382    90.09466657   277.34268928
 Q    104  64  62     1.534568343216   145.90263339   216.17204944
 Q    105 104  64     0.845340168216    25.92378972   275.07859197
 Q     51  50  14     6.230738319012    89.21539224   191.72209906
 Q    107  51  50     1.524106295506   100.36402274    96.48331623
 Q    108 107  51     0.831504660239    25.82858470   228.51829841
 Q     95  23  22     1.930647559758   105.92047576   193.12976260
 Q    110  95  23     1.441492282324   134.95669972   100.22864107
 Q    111 110  95     0.818107572389    29.19335655   244.37700252
 Q     91  89  28     2.435097533981   155.91855750   111.45437950
 Q    113  91  89     1.679464200273    70.54541715   182.29049827
 Q    113  91  89     0.903659227807    50.22237579   192.69626321
 Q    104  64  62     4.818236191803    69.37875449   262.41624253
 Q    116 104  64     1.559038165024   125.12766940   291.52932321
 Q    116 104  64     0.854049178912   100.02030192   289.98814629
 Q     44  20  11     2.178462760756   142.23893688   237.58220021
 Q    119  44  20     1.574357011608   174.95664557   143.14194913
 Q    119  44  20     0.852584306682   158.83187672   292.22615042
 Q     51  50  14     4.285428800015   118.86261599   149.53944278
 Q    122  51  50     1.596433525080     9.28842977   122.67666486
 Q    122  51  50     0.846758525201    24.60251533   196.54360178
 Q     87  86  17     5.392596777064    88.61051128   223.34297018
 Q    125  87  86     1.603839144054    90.11593170   178.91389239
 Q    126 125  87     0.873212459829    24.43023484   139.66652401
 Q     86  17   5     5.552314832572   116.32232354    64.66448597
 Q    128  86  17     1.509337603056   141.96136716    70.25141625
 Q    129 128  86     0.834805366538    26.92689115    53.39809961
 Q     66  65  37     3.441932596667   125.14550780    37.48573614
 Q    131  66  65     1.531045394494   152.78320171    68.60117305
 Q    131  66  65     0.838391316749   128.80555170    89.48130360
 Q    133 131  66     3.428075261718    96.78993930   321.39158281
 Q    134 133 131     1.619413474070    39.13597754   277.46092818
 Q    134 133 131     0.858428797280    54.60202091   254.98836936
 Q    126 125  87     3.782750322186   133.52090977    33.28125211
 Q    137 126 125     1.655324741554   129.83618923   155.27789343
 Q    137 126 125     0.883628881375   119.16281371   179.01693489
 Q     62   6   4     3.281295475875    72.82732744   134.33244625
 Q    140  62   6     1.490301982821    28.85457321    57.19039496
 Q    141 140  62     0.822313808713    27.97495904   173.91933771
 Q     58  56   9     3.131916346265   139.12100107   200.91890904
 Q    143  58  56     1.593549497192    82.40201084   343.12272929
 Q    143  58  56     0.844097150807    61.93897506   351.45898666
 Q     85  83  17     2.887265141964   116.46778611   139.42432194
 Q    146  85  83     1.696525861872    56.62564763    29.84094041
 Q    147 146  85     0.895656184035    19.43748216    63.62155115
 Q     81  80  63     4.015333111960   128.66339204   278.99028663
 Q    149  81  80     1.509271347373    43.33539350   112.61560047
 Q    149  81  80     0.821218606706    42.28731116    75.35192519
 Q    126 125  87     2.453344655771   154.25199151   266.00518310
 Q    152 126 125     1.419612623218    65.74370687   151.64780851
 Q    152 126 125     0.805046582503    50.37546835   180.77471507
 Q    111 110  95     2.089018908483   101.13602252    98.75452976
 Q    155 111 110     1.587639757628   102.35767208   250.73776387
 Q    155 111 110     0.873842090998    77.07220968   251.09799264
 Q    113  91  89     2.218693309135   130.20088048    17.17138234
 Q    158 113  91     1.689082591231    78.01032767    14.03166938
 Q    159 158 113     0.874642784227    22.88082039    43.51880437
 Q    122  51  50     3.100628968451    82.72814365   339.65223205
 Q    161 122  51     1.583666631586   106.27355645   322.30129290
 Q    162 161 122     0.849176071260    22.41569463   223.13038495
 Q    109 108 107     2.091076277901   119.31478760   133.00036307
 Q    164 109 108     1.513340675459   148.52811429   315.58501884
 Q    164 109 108     0.846699474430   165.30506239   251.39810196
 Q    103 102 101     2.294297278035   122.15411764   255.35293045
 Q    167 103 102     1.619691328618   157.29597259    24.00231039
 Q    167 103 102     0.854926897460   139.84742211   358.99735558
 Q    156 155 111     5.122274885244   126.69136019   290.67253280
 Q    170 156 155     1.470136048126    31.36221326   182.86853551
 Q    170 156 155     0.812219182241    37.10630283   134.00492265
 Q    165 164 109     3.409472099901    94.36941067    34.05703557
 Q    173 165 164     1.478512766262   104.15332118   102.97521801
 Q    174 173 165     0.799562380306    26.03549351   123.57449564
 Q    135 134 133     2.078003849852   138.47825559   164.71582173
 Q    176 135 134     1.582750770020    86.40725508   220.58934262
 Q    177 176 135     0.851469318296    23.84820054    71.11348948
 Q    125  87  86     2.229327252783    83.33502767    64.19463514
 Q    179 125  87     1.566843961599    88.73030454   250.19424527
 Q    179 125  87     0.843860177992    65.40751249   258.68022232
 Q     44  20  11     3.547238362445   104.67245930   132.51236646
 Q    182  44  20     1.670838113044    17.83597173   139.78308507
 Q    183 182  44     0.904765162901    22.78976585   232.45365704
 Q    142 141 140     1.798026696131    95.45281825   238.11848634
 Q    185 142 141     1.496596137908   146.20717459   138.77732981
 Q    186 185 142     0.836181798415    27.97502106   184.45890132
 Q     85  83  17     2.198067332909   114.16408605   313.01206239
 Q    188  85  83     1.554702543897    82.29283431   207.66936054
 Q    189 188  85     0.845103543952    24.60328373   326.36777254
 Q    177 176 135     5.083483057904    84.43678382   173.13859612
 Q    191 177 176     1.510562809022    61.41050939   264.76377464
 Q    192 191 177     0.827586853448    24.40727795   234.48593016
 Q    167 103 102     2.560663976394   106.14971815   154.70880513
 Q    194 167 103     1.550806241927    58.09283008    53.86741094
 Q    195 194 167     0.835822947759    24.06914600   127.07655210
 Q    128  86  17     2.253219918250    36.85362945   327.09697212
 Q    197 128  86     1.624346022250    59.38901549   182.68895042
 Q    198 197 128     0.837197706638    22.45400468    84.80570651
 Q    144 143  58     2.756011611006   160.86553113   300.59464172
 Q    200 144 143     1.503263117355    67.85971025   168.00333175
 Q    201 200 144     0.827888881433    26.50794107    73.19545085
 Q     90  89  28     3.419678347447   129.56460628   279.26359687
 Q    203  90  89     1.544635879423   159.29499706   278.06303193
 Q    204 203  90     0.837496268648    25.70585879    88.57274986
 Q     89  28  26     1.939819579239   151.87728314   324.91715344
 Q    206  89  28     1.540292180075   163.40259042   254.56071408
 Q    206  89  28     0.836480723030   166.36625411     6.03004086
 Q    158 113  91     2.755685032800   167.40539049   327.16345167
 Q    209 158 160     1.472446943017    70.25646436    65.34771898
 Q    209 158 160     0.805853584716    76.31968868    35.48975937
 Q     47  27  26     2.846770099604    94.20272984    27.34521016
 Q    212  47  27     1.531045394494   113.14124081    75.96403922
 Q    213 212  47     0.834805366538    24.95483455   108.93434270
 Q    189 188  85     3.042318195061   108.16668515   281.94951434
 Q    215 189 188     1.478715658942    64.69809661    10.12576280
 Q    216 215 189     0.798060148109    25.59507861   162.23382059
 Q    116 104  64     3.051786362116   119.43820068    29.24053744
 Q    218 116 104     1.668951766829   107.91235842   322.78895618
 Q    218 116 104     0.888481851250   113.16422146   299.18747475
 Q     94  92  13     2.239062303733   128.43236028   184.31318702
 Q    221  94  92     1.623607095328    71.08093447   129.26974712
 Q    221  94  92     0.861510301738    59.74544491   150.41663506
 Q    147 146  85     2.544091193334   120.23851856   269.12265188
 Q    224 147 146     1.461266573901   168.67418596    63.62557130
 Q    225 224 147     0.825106053789    27.75301091   300.18144696
 Q    203  90  89     4.110742025474    89.97350704   191.77518200
 Q    227 203  90     1.622744588652    54.23989347    57.62808640
 Q    228 227 203     0.870976463517    22.87685871   305.81065022
 Q    199 198 197     2.339935896558    83.86088193   183.46775078
 Q    230 199 198     1.550000000000   125.38265153    78.93177742
 Q    231 230 199     0.823286098510    24.71518214   163.26900726
 Q    163 162 161     3.664027838322   122.06748412   243.40165343
 Q    233 163 162     1.559390906732     3.09828188   341.41296292
 Q    234 233 163     0.847466813510    24.71272425    89.48101158
 Q    175 174 173     4.105130935792   102.12976651   153.22536540
 Q    236 175 174     1.551354247102    92.57302958   143.71805456
 Q    236 175 174     0.850235261560    75.73230896   124.77692082
 Q    186 185 142     2.380042016436   175.52439110    40.96462630
 Q    239 186 187     1.470408106615    81.60061230   177.70663100
 Q    240 239 186     0.809753048775    27.53488346   334.65180141
 Q    173 165 164     2.667845572742    60.42077560   270.93720149
 Q    242 173 165     1.547191003076    47.26064548   185.66700733
 Q    243 242 173     0.852173691216    25.02513771   304.47111581
 Q     40  38  34     2.403871876785   170.79806674   149.40123994
 Q    245  40  38     1.594804063200    63.56996157   304.96325511
 Q    246 245  40     0.855862138431    24.68515470   303.49952090
 Q    226 225 224     2.102474732310   117.70031561   202.75929646
 Q    248 226 225     1.498699436178   119.22010549    65.91101854
 Q    249 248 226     0.817679643870    25.47594167   176.91231272
 Q     97  95  23     2.685181558107   119.76813703    43.01956609
 Q    251  97  95     1.638932579455    68.00955525   144.30443677
 Q    251  97  95     0.875956619930    80.89269752   126.43710629
 Q    156 155 111     2.788799024670   112.68960964   100.20313042
 Q    254 156 155     1.550838482886    69.52034828   294.37041830
 Q    254 156 155     0.852877482409    91.68406355   305.51179168
 Q    201 200 144     1.870775240375   124.44351089   271.63512113
 Q    257 201 200     1.584361069958    95.93351663   239.70398950
 Q    258 257 201     0.846522297403    22.82204553   294.30902754
 Q    172 170 156     2.012486024796   105.97625398   254.28294446
 Q    260 172 170     1.489328707841   139.49619658    75.41843322
 Q    261 260 172     0.833906469576    27.07056072   200.55611298
 Q    123 122 124     2.185337502538   126.86891983    24.70195606
 Q    263 123 122     1.563489686567   106.84992640   237.87704395
 Q    264 263 123     0.825469563340    23.70730869   291.67038710
 Q    220 218 116     2.296040069337   121.81703667   308.07799235
 Q    266 220 218     1.528201557387   121.85210491   234.72677016
 Q    266 220 218     0.837018518314   145.57751223   223.90337438
 Q    108 107  51     2.727086357269    83.84416501    75.96691824
 Q    269 108 107     1.520131573253    97.78586890    17.85346571
 Q    269 108 107     0.832706430863   122.24209118    18.41506390
 Q     61  59  30     2.120141504711   154.38058522   277.84567230
 Q    272  61  59     1.608664041993    80.64663273   238.44813248
 Q    273 272  61     0.862148479092    23.26864216   295.81888784
 Q    211 209 158     1.785749142517   110.99103408   292.36771728
 Q    275 211 209     1.648089803378   128.00400563   189.13741719
 Q    276 275 211     0.867640478539    21.35193030   186.88819598
 Q    221  94  92     2.667751862524   153.94681631   358.35872661
 Q    278 221  94     1.455025772968    98.00714067    95.98334353
 Q    279 278 221     0.811171991627    28.76812955    97.18745346
 Q    151 149  81     2.926192064783    92.68093214   199.10144450
 Q    281 151 149     1.673439571661    97.15834112   217.29230927
 Q    281 151 149     0.896771988858   105.04806102   238.79591891
 Q    219 218 116     2.350935983816   117.55077889   108.56720537
 Q    284 219 218     1.594772711078    66.71801193   190.04518314
 Q    285 284 219     0.841724420461    25.20028674   289.52821405
 Q    198 197 128     2.298717033478   157.09506653   211.27878997
 Q    287 198 197     1.514397569993   100.42145160     8.02835131
 Q    288 287 198     0.818413098624    24.95406387   305.26249221
 Q    243 242 173     4.982027699642   123.14761719   255.03470766
 Q    290 243 242     1.545477272560   109.85893207    45.13335084
 Q    290 243 242     0.835104783845    86.88752857    51.54770694
 Q    200 144 143     2.896998446669   133.00996066   102.34851433
 Q    293 200 144     1.572672883978    68.85762204   136.40824502
 Q    293 200 144     0.845399313934    91.65655647   129.91129738
 Q    100  99  98     4.017076051060   142.47287198   190.05290920
 Q    296 100  99     1.613133596451    68.71990085    80.28799137
 Q    296 100  99     0.862844134244    80.25644218    98.98568936
 Q    120 119 121     2.502658586384   107.66926012   340.74757671
 Q    299 120 119     1.512117720285   100.45324662    97.88989029
 Q    299 120 119     0.822313808713   102.88165828   124.58077164
 Q    293 200 144     2.319956896151    92.29383806   268.90546481
 Q    302 293 200     1.494054885203    97.77815102   109.67722023
 Q    302 293 200     0.834745470188    70.48247038   115.03426221
 Q    122  51  50     3.158069030278    90.82176408   274.92074075
 Q    305 122  51     1.457600768386    77.82892002   111.92269600
 Q    306 305 122     0.813449445264    26.80270095    85.97288469
 Q     97  95  23     2.713300573103   104.92841503   312.49396201
 Q    308  97  95     1.476109752017    96.54616946   117.84085637
 Q    308  97  95     0.823832507249    72.14405788   130.31222473
 Q    123 122 124     2.332573685867   101.87385323    97.60549911
 Q    311 123 122     1.520690632575   102.07451426   136.94745089
 Q    312 311 123     0.823164625090    23.88233099   342.09140361
 Q    240 239 186     3.267797423342    78.48615303    82.68930557
 Q    314 240 239     1.560608855543   121.25110668    84.01380020
 Q    315 314 240     0.841605608346    23.41039752   306.37220403
 Q     52  50  14     2.222363606613   150.65575188   308.50433261
 Q    317  52  50     1.578131806916    75.74502037   150.49134717
 Q    317  52  50     0.864118047491    55.62364043   166.39623838
 Q    290 243 242     2.806991271807   121.46403775   248.34189720
 Q    320 290 243     1.520953648209    54.73369694   316.01923054
 Q    321 320 290     0.834086326467    27.31040895    53.18871695
 Q    101  49  47     2.252221125911   127.52287397    68.72657670
 Q    323 101  49     1.527547053285    75.18843934   206.72135480
 Q    323 101  49     0.814923309275    58.42628212   186.09251578
 Q    299 120 119     2.503517525403    88.67389728   209.82844675
 Q    326 299 120     1.441943133414    68.66100901    71.04412035
 Q    326 299 120     0.815352684426    95.44233296    81.34738825
 Q    169 167 103     1.821318203939   116.40251686    17.75930589
 Q    329 169 167     1.599281088489   147.63826569   150.60895816
 Q    329 169 167     0.860929730001   166.39051142   183.12294134
 Q    305 122  51     2.810871750899    88.69414948   267.51620475
 Q    332 305 122     1.551579840034    93.44405700   322.26947862
 Q    332 305 122     0.847230783199   115.83249467   312.20910391
 Q     35  25  23     1.928756075817   101.24197410   293.68824968
 Q    335  35  25     1.501399347276   142.94693189   253.48255525
 Q    335  35  25     0.818290901819   168.14150803   260.98766014
 Q     92  13  10     2.350191481561   106.45662827    93.20471575
 Q    338  92  13     1.513803157613   140.85504155    48.85903010
 Q    338  92  13     0.837615663655   125.68085446    19.66792528
 Q    235 234 233     2.577944917953    87.57865163   183.26717985
 Q    341 235 234     1.608042288001   125.11263176   143.09540632
 Q    342 341 235     0.866429454716    22.64996851   221.76193290
 Q     60  59  30     2.960439156612   133.32171192   311.70213981
 Q    344  60  59     1.601187059653   140.34504300   304.40862856
 Q    344  60  59     0.824499848393   116.88316676   303.87177130
 Q    308  97  95     3.563832207049   132.15067860   241.15451442
 Q    347 308  97     1.522990479287    41.22193892    96.01768500
 Q    348 347 308     0.838689453850    24.98317010   256.06878594
 Q    309 308  97     2.693863396685   114.43506376   128.65453659
 Q    350 309 308     1.527939789390    54.16260248   298.13069163
 Q    351 350 309     0.827586853448    27.25640574   183.41477218
 Q     89  28  26     2.120117921249    80.85901880   281.47397192
 Q    353  89  28     1.486539605930   141.16252673   159.68288219
 Q    353  89  28     0.819023809178   166.04812521   173.15455568
 Q     48  47  27     2.347147204587   164.34245900   142.64053497
 Q    356  48  47     1.396065901023    57.19697101    64.27727233
 Q    356  48  47     0.783964284901    53.82166050   101.62740074
 Q    333 332 305     2.672414638487   136.13110149    87.32377097
 Q    359 333 332     1.561441641561    55.27495619   232.54289978
 Q    359 333 332     0.842674314311    40.74288766   206.88605390
 Q    332 305 122     1.945738934184   128.67864293   177.70648257
 Q    362 332 305     1.623391511620   127.64893861   346.31313905
 Q    362 332 305     0.856679636737   122.27566356   322.38489008
 Q    196 195 194     2.267267077342   106.95086611   233.79179766
 Q    365 196 195     1.577149327109   136.31392936   324.63292757
 Q    365 196 195     0.843563868359   158.58990347   308.06033559
 Q    148 147 146     2.056307370020   120.97936956   184.86799458
 Q    368 148 147     1.613319559170   140.40642282   330.02214826
 Q    369 368 148     0.864175908019    22.72077055   223.08598790
 Q    364 362 332     2.028915966717    98.19974122   294.50688968
 Q    371 364 362     1.559519156663   136.31141730   146.91650727
 Q    371 364 362     0.851880273278   160.85511604   153.15901270
 Q    247 246 245     3.589178178915   130.55640087   199.99789352
 Q    374 247 246     1.553061492665   124.27990744   212.59632701
 Q    374 247 246     0.846758525201   109.83644786   236.61478431
 Q     60  59  30     2.694587166896   127.30952088    39.17595710
 Q    377  60  59     1.472514855613    70.91133234   176.79514050
 Q    378 377  60     0.804860236314    28.04546169    76.82899971
 Q    130 129 128     1.802470526805   124.08159636   211.71373666
 Q    380 130 129     1.486909546677   136.30210617   177.73911048
 Q    381 380 130     0.826438140456    27.94037458   188.53791295
 Q    159 158 113     3.622554347418   104.08329836    71.19267363
 Q    383 159 158     1.562849960809    28.58749122     2.20218921
 Q    384 383 159     0.849352694703    24.85075047   146.09849030
 Q    322 321 320     2.051925924589   131.43463070   177.04623368
 Q    386 322 321     1.575880706145   144.07151634   283.81266342
 Q    387 386 322     0.847348806573    23.73234110   195.30014204
 Q     83  17   5     1.939690696993   126.48168900   126.58470164
 Q    389  83  17     1.551676512679   150.88217128   249.16930037
 Q    389  83  17     0.849176071260   171.92311466   293.90387204
 Q    165 164 109     2.631558473605   162.64773514    13.79525818
 Q    392 165 164     1.624068964053    56.21152214   282.06811855
 Q    393 392 165     0.859883713068    22.60776206     0.49501948
 Q    390 389  83     2.598114701086   118.24101714    19.95591649
 Q    395 390 389     1.474143819307    69.77912145   244.55558463
 Q    396 395 390     0.793788384899    27.41962278    71.10137380
 Q    298 296 100     1.884462788171    94.88982450    66.54854662
 Q    398 298 296     1.498165544925   149.28541719   103.36537676
 Q    398 298 296     0.833006602615   169.20681900    38.95799739
 Q    273 272  61     2.566515147043   134.68676398   131.81064197
 Q    401 273 272     1.503761949246    70.54886934   317.36818709
 Q    402 401 273     0.840297566342    27.45415978   326.61985678
 Q     20  11  10     2.663381309539   162.54093404    40.22595046
 Q    404  20  11     1.468264281388   108.59836791   302.72931416
 Q    404  20  11     0.815659242576   115.29424815   275.32853644
 Q     79  77  31     3.245473771270   126.19318650   126.74082419
 Q    407  79  77     1.506353212231   109.09736289    38.87917436
 Q    408 407  79     0.827163828996    24.89755890   174.39911714
 Q    299 120 119     2.914875640572   123.33489172   324.46862992
 Q    410 299 120     1.674455135260    81.88713168    51.35572729
 Q    410 299 120     0.884703340109    92.22013359    69.43720903
 Q    251  97  95     2.141985060639   155.58058933   190.49792319
 Q    413 251  97     1.618085288234    78.14875389   103.68796415
 Q    413 251  97     0.852994724485    87.25819194   126.76951364
 Q    228 227 203     2.389079320575   152.28563167   125.22499454
 Q    416 228 227     1.525549081479    94.62054031   198.81263985
 Q    416 228 227     0.835763124336    78.81253676   180.08914684
 Q    406 404  20     2.103948668575   101.28079151   308.29982122
 Q    419 406 404     1.654327657993   152.62331670   135.52522214
 Q    420 419 406     0.894483090953    22.83431705   167.68670458
 Q    105 104  64     2.743483187483   122.15590491   169.35042304
 Q    422 105 104     1.454475850607    66.17455755   286.51016076
 Q    423 422 105     0.811233628494    26.61411859   112.42464775
 Q    137 126 125     2.488272493116    87.21218352     9.53721880
 Q    425 137 126     1.460239706350    77.20146783    43.85898257
 Q    425 137 126     0.809753048775    52.46002515    31.44015565
 Q    261 260 172     2.248088076566   112.74882622   333.52665722
 Q    428 261 260     1.586442561204    78.46455798   177.63634610
 Q    428 261 260     0.859883713068    63.78257222   157.34519449
 Q    163 162 161     2.238414617536    86.12368704   170.47306978
 Q    431 163 162     1.650727112517   118.90471045   319.53682881
 Q    431 163 162     0.875556965594   136.36715112   336.38987366
 Q    144 143  58     3.355324127413    91.23133452   234.60021999
 Q    434 144 143     1.544020725250    90.25215714   123.54659612
 Q    435 434 144     0.834745470188    24.84256959   262.56894325
 Q    343 342 341     1.895468279872    99.77403965   157.73877044
 Q    437 343 342     1.599906247253   168.15523861   185.34519024
 Q    437 343 342     0.868849814410   158.19042791   270.53006705
 Q    334 332 305     1.933778684338   112.81939381   138.63820609
 Q    440 334 332     1.474720312466   149.87501674   139.61862780
 Q    440 334 332     0.817924201867   177.20291355   124.75122718
 Q     77  31  29     1.958851704443   100.06267186   181.62428974
 Q    443  77  31     1.515585695367   111.19598877   172.18381270
 Q    444 443  77     0.824742384021    25.71238797   178.52883928
 Q    151 149  81     1.939716474127   108.48314125   280.27253055
 Q    446 151 149     1.528692251567   118.17322225   106.01088448
 Q    446 151 149     0.838689453850   143.48637101    98.74728090
 Q    201 200 144     2.976995129321   130.38200180    54.82278726
 Q    449 201 200     1.592042712995   110.35668967   291.82675673
 Q    450 449 201     0.864060183089    25.27803171    82.24430305
 Q    268 266 220     3.218167180244   124.17519597   224.60354169
 Q    452 268 266     1.684517735140    70.13391797   128.57974478
 Q    453 452 268     0.883855191759    20.52008693   142.31897397
 Q    428 261 260     2.451815653755   149.43019798   301.16724874
 Q    455 428 261     1.535219853962    69.85397977     3.00477771
 Q    456 455 428     0.836779540859    24.11788650    28.65736896
 Q    442 440 441     2.080648937231    93.55082617   144.16102292
 Q    458 442 440     1.660752841334   146.73670588   270.75860919
 Q    459 458 442     0.895097760024    22.25502957   184.17145479
 Q    459 458 442     2.036271101794   121.60426340   359.06998559
 Q    461 459 458     1.556245481921    94.67717791   122.14402551
 Q    461 459 458     0.840178552452    71.31819848   121.58988441
 Q    220 218 116     3.353117951996    88.82484027   213.68622153
 Q    464 220 218     1.596778005861    24.27194570   251.92772475
 Q    465 464 220     0.856621269874    22.77358526   181.96960500
 Q    318 317  52     2.404163056034   173.09913035   223.39658808
 Q    467 318 319     1.472005434773    74.01118925   133.09478095
 Q    468 467 318     0.822192191644    26.66012631    49.45964460
 Q    238 236 175     2.245261677400   107.98379117    34.99721005
 Q    470 238 236     1.462326912834   119.14817973    50.25377072
 Q    470 238 236     0.809753048775   130.92547211    81.25225554
 Q    375 374 247     3.183645708932   117.91008327   336.78757953
 Q    473 375 374     1.460513608290   112.44685588   311.31263886
 Q    474 473 375     0.814186710773    26.48854986   273.23899673
 Q    392 165 164     2.259225531017   137.32592612    72.55529083
 Q    476 392 165     1.517926216916    72.52315293   297.35980986
 Q    476 392 165     0.827163828996    63.67568556   272.44039798
 Q     81  80  63     2.146951326882   143.77303922   235.80706052
 Q    479  81  80     1.508442905781    78.86741405   261.97938420
 Q    480 479  81     0.825893455598    26.15999751   306.73643696
 Q    449 201 200     2.014025819100   104.51466138   191.08629300
 Q    482 449 201     1.523056138164    80.42384670   335.15786590
 Q    483 482 449     0.830963296422    26.63485608   291.86885175
 Q    377  60  59     2.154808576185   124.74059278    42.29409881
 Q    485 377  60     1.485698488927    94.42857739    35.96811516
 Q    486 485 377     0.799187086983    26.53256103   326.91674011
 Q     56   9   7     1.755163810019   132.63887450   310.13581125
 Q    488  56   9     1.438645196009   134.68045332   337.08880851
 Q    489 488  56     0.798686421570    29.10895357   211.19092579
 Q    337 335 336     2.095280410828   106.59906982   117.00132235
 Q    491 337 335     1.598030037265   127.90381556   148.10509803
 Q    492 491 337     0.851528038294    21.93038167   123.00214414
 Q    296 100  99     2.394034252052    73.38240597   308.80959796
 Q    494 296 100     1.525549081479    61.36758972   157.41703980
 Q    494 296 100     0.837854402626    44.52749920   181.90653049
 Q    360 359 333     2.403435041768   153.97161363   153.99545117
 Q    497 360 359     1.482902559172    71.65237880   246.35198809
 Q    497 360 359     0.822800097229    57.97403237   272.25310119
 Q     53  46  44     2.015663662420   112.65202961    28.25920131
 Q    500  53  46     1.494456422918   155.90698699   305.84339591
 Q    500  53  46     0.819573059587   170.26588885   224.60874247
 Q    131  66  65     1.982044399099    46.43163122   155.87444086
 Q    503 131  66     1.547934107125    81.75464204    84.89084355
 Q    504 503 131     0.839166252896    23.53727798   238.30067905
 Q    169 167 103     2.081273648514    97.58932311   283.98361845
 Q    506 169 167     1.628373421547   143.64965494   138.93829710
 Q    507 506 169     0.867179335547    21.70224604   135.67500763
 Q    439 437 343     2.087821831479    93.03676528   339.08303920
 Q    509 439 437     1.529215485143   126.50874626   224.85984356
 Q    510 509 439     0.839761871009    26.28460164   161.11425224
 Q    118 116 104     1.889153249474    99.99029501    35.15034572
 Q    512 118 116     1.528037957644   141.25346040   339.83128080
 Q    513 512 118     0.838391316749    25.78897746   194.54474742
 Q    378 377  60     2.135485893187   130.54046164   275.84506148
 Q    515 378 377     1.528757665557    77.00512089   263.99036300
 Q    515 378 377     0.830120473184    62.84368331   241.56724278
 Q     79  77  31     2.960574268617   100.90064319   201.31758943
 Q    518  79  77     1.537725593206    48.03641911   336.76355044
 Q    519 518  79     0.840773453434    23.89120491   181.86883740
 Q    269 108 107     1.800472160296    70.85743984   166.18852605
 Q    521 269 108     1.538635759366    72.26860284    63.33273005
 Q    522 521 269     0.833186653758    25.47797827   284.17732184
 Q    355 353 354     2.051072889977   139.69001389   212.04292875
 Q    524 355 353     1.547481825418   146.75426043   237.86431276
 Q    524 355 353     0.826438140456   168.45675630   213.94932194
 Q    402 401 273     2.220562991676   129.81668270   128.93458246
 Q    527 402 401     1.513604968279    71.78878231   113.04879134
 Q    527 402 401     0.814923309275    56.65473405   136.62367862
 Q    366 365 196     2.102974084481   174.98355562   196.44131046
 Q    530 366 367     1.492849624041    77.08084172   204.55592566
 Q    530 366 367     0.823711114408    65.89013056   178.19057976
 Q    527 402 401     2.255371366316   154.54195602   320.94446701
 Q    533 527 402     1.563105882530    75.68434159   338.03043306
 Q    534 533 527     0.843682404700    22.53175920    29.05743260
 Q    321 320 290     2.224769650998   150.38724414    88.32411038
 Q    536 321 320     1.458800877433    97.99490618   188.87738506
 Q    536 321 320     0.799312204336   105.07158907   214.51297884
 Q     37  35  25     2.205742505371   150.67384135    63.60414573
 Q    539  37  35     1.517267280343    61.46702683   249.49495733
 Q    540 539  37     0.807650914690    26.15977349   304.00304625
 Q    217 216 215     2.075837180513   124.94465225   154.66762875
 Q    542 217 216     1.487212157024   125.91707591    20.64939448
 Q    542 217 216     0.818596359630   154.10818136    31.00381341
 Q    247 246 245     2.155875692149    87.10468471   200.06770698
 Q    545 247 246     1.491073438835   107.66940801   306.96411794
 Q    545 247 246     0.822435407798   130.40165562   320.64695413
 Q    508 507 506     2.050243887931    92.03712073   151.83375410
 Q    548 508 507     1.496863387220   160.60623775   314.35154022
 Q    549 548 508     0.820426718239    25.39521445   210.39415652
 Q    242 173 165     2.261039583908   157.74606228   257.28120041
 Q    551 242 173     1.460547842421    76.87654583   123.08063109
 Q    551 242 173     0.814432317630    59.26548200    99.72814711
 Q    466 465 464     2.091913000103   115.77073357   215.20253408
 Q    554 466 465     1.525647403563   168.21085115     7.82563841
 Q    554 466 465     0.835822947759   167.36098797   183.25160986
 Q    482 449 201     2.181215257603    91.64748804   112.86341746
 Q    557 482 449     1.435653161456    84.50437407   170.98971239
 Q    558 557 482     0.782879301042    28.03070242    19.86811174
 Q    418 416 228     2.065647598212   107.78780206   267.80689598
 Q    560 418 416     1.461882348207   120.34310179   116.30600231
 Q    561 560 418     0.831444526111    28.78317078   199.47849204
 Q    467 318 319     2.315102589520   127.38725629    12.01751132
 Q    563 467 318     1.617065242963    79.76652076   285.40337540
 Q    563 467 318     0.874642784227    80.15563653   308.64864060
 Q    415 413 251     1.824582143944   132.49696111   176.94375965
 Q    566 415 413     1.427935572776   127.44296549   163.63537930
 Q    566 415 413     0.794606821013   153.57994900   173.98537996
 Q     86  17   5     1.963822802597   116.67096897   231.91079428
 Q    569  86  17     1.573372174662   154.82804086   262.36138900
 Q    569  86  17     0.842674314311   173.64682533   194.91750897
 Q    456 455 428     2.891037875919   136.89174946   210.61538220
 Q    572 456 455     1.583477186448    50.31155529   134.76750761
 Q    572 456 455     0.841011296000    29.57547210   117.90230000
 Q    214 213 212     1.851782924643    84.54713285   142.97267425
 Q    575 214 213     1.569108026874   128.96237656   301.13349150
 Q    576 575 214     0.834805366538    23.56100425   185.41833709
 Q    342 341 235     2.318469322635   108.52472878   342.99186060
 Q    578 342 341     1.574357011608    76.33526015    13.14643979
 Q    579 578 342     0.837794724261    23.43359309   131.92032952
 Q    286 285 284     1.880026595557   139.21564786   210.74228068
 Q    581 286 285     1.550774000298   126.98549517   273.88175515
 Q    582 581 286     0.844156383616    24.97344288   162.52198272
 Q    514 513 512     2.200954338463   112.51173608   247.73626914
 Q    584 514 513     1.470952072639   141.25636996   167.29246337
 Q    584 514 513     0.812280739646   163.51455859   134.16282344
 Q    143  58  56     2.288274459063   104.70906681   218.34749334
 Q    587 143  58     1.609409829720    68.16250915   203.73346861
 Q    587 143  58     0.859127464350    55.98692836   227.05013648
 Q    200 144 143     2.764995479201   114.74389195   346.48662481
 Q    590 200 144     1.611645122228    61.32004868    61.94301014
 Q    591 590 200     0.862670273048    23.23039330    60.17395974
 Q    349 348 347     1.871763873997   109.26709574   147.31001002
 Q    593 349 348     1.602778836895   152.05034129    17.07818557
 Q    593 349 348     0.851997652579   173.37824159    22.59706929
 Q    406 404  20     2.211198769898   124.34742982   230.07701032
 Q    596 406 404     1.503761949246   145.10600591   216.64987982
 Q    596 406 404     0.823346828499   164.03918878   256.49716399
 Q    292 290 243     1.993263655415    89.36665028   342.37031898
 Q    599 292 290     1.637986568932   166.37066609   162.62010779
 Q    599 292 290     0.866833317311   162.16583983   243.90357911
 Q    226 225 224     1.888385553853   117.95451996   118.14139747
 Q    602 226 225     1.590408752491   169.64606925   222.63311934
 Q    603 602 226     0.834086326467    23.03146689   183.69121989
 Q    224 147 146     2.241874215918    72.71775175   235.75447030
 Q    605 224 147     1.593392606987    82.43955239   302.75873058
 Q    605 224 147     0.855920557061    63.40633769   316.86545306
 Q    175 174 173     1.906567596494    90.07141210    94.14150982
 Q    608 175 174     1.512745847788   148.81531508   280.47735254
 Q    608 175 174     0.829337084665   170.69918406   325.49448940
 Q    157 155 111     2.083146658303   134.02121338    31.01723916
 Q    611 157 155     1.508177708362   145.38416702    30.69587147
 Q    611 157 155     0.829337084665   161.21437191    79.08004655
 Q    346 344  60     1.801721399107    99.23881854    52.75740531
 Q    614 346 344     1.595023510799   170.33523196   269.64294358
 Q    614 346 344     0.868619594529   165.17297025    68.00353484
 Q    433 431 163     1.820714145603    98.41538129   102.40675605
 Q    617 433 431     1.505656003209   149.47762082    61.50340796
 Q    618 617 433     0.829939756850    26.09777485   194.94627838
 Q    409 408 407     2.241495036800   136.27131202   216.73562471
 Q    620 409 408     1.577941697275   127.26234061   299.89262698
 Q    620 409 408     0.846522297403   149.31486962   285.58027190
 Q    395 390 389     2.212170879476   102.96112221    96.03251491
 Q    623 395 390     1.569872606296    72.76792109   219.15636807
 Q    624 623 395     0.847407812095    25.27188659   319.90035405
 Q    478 476 392     2.018043607061   122.32156165   268.01702300
 Q    626 478 476     1.571146078504   163.65510024   196.37530192
 Q    627 626 478     0.856270985144    24.06454309   198.50486280
 Q    387 386 322     1.965222633698    90.54947842    89.29495282
 Q    629 387 386     1.539480431834    88.86363873   158.83646306
 Q    630 629 387     0.836480723030    23.29160520    86.22876524
 Q    305 122  51     1.994642825169    63.43288144   324.99767168
 Q    632 305 122     1.495760676044    97.70874198   189.04611400
 Q    633 632 305     0.827768083463    26.89722011    36.46422562

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.076550220902     0.00000000     0.00000000
 H      1   2   0     2.063698610141   113.58803774     0.00000000
 C      1   2   3     2.770237965730   111.72236856   238.35921414
 H      4   1   2     1.958489409581   111.12266220   164.32859936
 H      4   1   2     2.032312382114   109.97237299   278.41483153
 C      4   1   2     2.948033336440   105.41541968    38.77122095
 H      7   4   1     2.120707213697   112.21444367   245.51699705
 H      7   4   1     2.038190313259   105.05333000   133.52332468
 C      7   4   1     2.937901252524   116.50318217     6.52583569
 H     10   7   4     2.068451790648   114.16423524    64.38618394
 H     10   7   4     2.120623016885   117.37123970   301.95175815
 O     10   7   4     2.767400531434   109.82368126   183.73017042
 H     13  10   7     1.919165521227   102.23962309    87.25904356
 O      1   2   3     2.753104641664   108.54994507   120.28662311
 H     15   1   2     1.783364899679   112.94528113   329.69241265
 O      5   4   1     4.945345053897   139.94554138   335.09391930
 H     17   5   4     1.829231471129    42.67922680   233.35207526
 H     17   5   4     1.823267473333    91.76798985   341.69195283
 O     11  10   7     5.403162911988   127.95808348   181.54484313
 H     20  11  10     1.857899699892    44.59881955    77.31865782
 H     20  11  10     1.779957512099    71.36866342   225.44922180
 O     22  20  11     4.023341883242   164.38762337   342.32203629
 H     23  22  20     1.776744589783   111.77555507    50.22236401
 H     23  22  20     1.793647772969   103.47814142   304.07267182
 O     16  15   1     4.441258465905   158.81198943   211.74795219
 H     26  16  15     1.814629138016    72.07725159    59.77468382
 H     26  16  15     1.825225029698   107.19060651   315.24235238
 O     26  16  15     5.425258592840    81.62800906   174.24199647
 H     29  26  16     1.856361384828   114.26953165   200.29619939
 H     29  26  16     1.774129806041    12.87901719   214.03224415
 O     21  20  11     4.630176107653   105.13119010   109.78506423
 H     32  21  20     1.811773391028    54.42614747    41.87726541
 H     32  21  20     1.784866090971   101.75827824   129.46470570
 O     25  23  22     3.514433387549   164.83093827   354.68165715
 H     35  25  23     1.874071047483   117.08308302    15.10397134
 H     35  25  23     1.883764091546   136.13018736   209.14064472
 O     34  32  21     3.677253622408   170.14133855   159.08160027
 H     38  34  32     1.788962919859   119.69234496   329.06024981
 H     38  34  32     1.848843769810   115.69969367   116.39865260
 O     29  26  16     5.470096203195   122.64046349    51.36577120
 H     41  29  26     1.761707260271    18.54689943    58.44071840
 H     41  29  26     1.881487867867   129.05576661   110.31098002
 O     20  11  10     5.617288412907    87.48332648   343.16812195
 H     44  20  11     1.848554020229     7.54527152   178.95999256
 H     44  20  11     1.840810540717   105.50791464    23.32516851
 O     27  26  16     3.817901589951   167.62732209   252.58882811
 H     47  27  26     1.830987627407   133.03825281   168.43710198
 H     47  27  26     1.789860968624    90.02994169   284.36942974
 O     14  13  10     3.571832348139   141.23335639   204.87423759
 H     50  14  13     1.842749461142   106.73741587   294.92665893
 H     50  14  13     1.830109759917    88.11536620    39.02385814
 O     46  44  20     3.990992433032   137.19246681    91.25138440
 H     53  46  44     1.835565225364    84.20022870   125.65202419
 H     53  46  44     1.824050747979   155.53417738   246.42684765
 O      9   7   4     5.965910597625   133.37294172    61.41295817
 H     56   9   7     1.774632948278    21.97238059   267.46978609
 H     56   9   7     1.854436696509    88.59061259    51.17322438
 O     30  29  26     3.257517342261   156.50672037   125.26100306
 H     59  30  29     1.814235509131   117.06110835   175.16891233
 H     59  30  29     1.836246018912   122.73605965    30.00000688
 O      6   4   1     6.352010188990   155.39028129   325.44251503
 H     62   6   4     1.809603956048    55.45594722   329.59644035
 H     62   6   4     1.909371654976   139.88455421   273.42467950
 O     37  35  25     5.703154650631    97.63289952   338.05199719
 H     65  37  35     1.800106734356   134.24596276    86.02775028
 H     65  37  35     1.844395940899    72.03958819   349.66931123
 O     24  23  22     3.660951178405   153.35282717   160.23901435
 H     68  24  23     1.815022681533    95.12144472   340.75425273
 H     68  24  23     1.890009571585   128.39905418   236.93037878
 O     21  20  11     3.907028775910   138.59389592   223.34916252
 H     71  21  20     1.817087386641   100.12530190    67.45917221
 H     71  21  20     1.824931530107   149.38450867   202.87906003
 O     18  17   5     3.533232024913   153.35147421   144.15365109
 H     74  18  17     1.730002734158   110.65227522    88.88333049
 H     74  18  17     1.748788136726   135.92161070   311.21900494
 O     31  29  30     5.610195573006    93.11590136    70.92230138
 H     77  31  29     1.782062844315    52.12027176   350.47684122
 H     77  31  29     1.877022267338   109.05456740    85.23257002
 O     63  62   6     3.679340944030   168.20440433   254.47330027
 H     80  63  62     1.826105245437    87.35272632    37.32555301
 H     80  63  62     1.848554020229    95.46832529   147.25094922
 O     17   5   4     6.203974063515   132.01495686   200.04283512
 H     83  17   5     1.810195877981     4.80113344    78.82711298
 H     83  17   5     1.879683902601   106.63971179   216.97357284
 O     17   5   4     5.014508561547   124.33513594   101.74182906
 H     86  17   5     1.781862443657   108.05799567   322.93965707
 H     86  17   5     1.726283182648     3.35563603   358.80117240
 O     28  26  16     4.217519896072   161.85148826   164.12546502
 H     89  28  26     1.782964368534    97.75386520    69.14385483
 H     89  28  26     1.877688029862    84.27276928   165.37849841
 O     13  10   7     5.406763732629   147.41379842   242.76732223
 H     92  13  10     1.839646207558     5.72911677   356.28287958
 H     92  13  10     1.802584787806   109.92536855   296.74717102
 O     23  22  20     5.258296672974   117.22753537   157.41181951
 H     95  23  22     1.722555599449    22.99328343     7.10277367
 H     95  23  22     1.849230031962   126.98137467    68.24046262
 Q     56   9   7     3.426714968695   121.07630703   144.94048393
 Q     98  56   9     2.790019208625   123.16781578   261.72898619
 Q     99  98  56     1.516026828484    25.84238129   176.28938056
 Q     49  47  27     5.344986061374   151.13344069    22.33951758
 Q    101  49  47     2.821836357332    70.04978633   298.24953880
 Q    102 101  49     1.546576620814    25.46146374   333.89570687
 Q     64  62   6    10.414088526386    90.09466657   277.34268928
 Q    104  64  62     2.899913902463   145.90263339   216.17204944
 Q    105 104  64     1.597461407932    25.92378972   275.07859197
 Q     51  50  14    11.774389035061    89.21539224   191.72209906
 Q    107  51  50     2.880143497491   100.36402274    96.48331623
 Q    108 107  51     1.571316086932    25.82858470   228.51829841
 Q     95  23  22     3.648395149066   105.92047576   193.12976260
 Q    110  95  23     2.724025637754   134.95669972   100.22864107
 Q    111 110  95     1.545999259902    29.19335655   244.37700252
 Q     91  89  28     4.601667448611   155.91855750   111.45437950
 Q    113  91  89     3.173727390242    70.54541715   182.29049827
 Q    113  91  89     1.707668458945    50.22237579   192.69626321
 Q    104  64  62     9.105146851055    69.37875449   262.41624253
 Q    116 104  64     2.946155164226   125.12766940   291.52932321
 Q    116 104  64     1.613919053044   100.02030192   289.98814629
 Q     44  20  11     4.116698010775   142.23893688   237.58220021
 Q    119  44  20     2.975103588958   174.95664557   143.14194913
 Q    119  44  20     1.611150845708   158.83187672   292.22615042
 Q     51  50  14     8.098286798448   118.86261599   149.53944278
 Q    122  51  50     3.016822153412     9.28842977   122.67666486
 Q    122  51  50     1.600141714192    24.60251533   196.54360178
 Q     87  86  17    10.190531059317    88.61051128   223.34297018
 Q    125  87  86     3.030816745125    90.11593170   178.91389239
 Q    126 125  87     1.650132405804    24.43023484   139.66652401
 Q     86  17   5    10.492354442870   116.32232354    64.66448597
 Q    128  86  17     2.852234713406   141.96136716    70.25141625
 Q    129 128  86     1.577553517884    26.92689115    53.39809961
 Q     66  65  37     6.504309979117   125.14550780    37.48573614
 Q    131  66  65     2.893256494194   152.78320171    68.60117305
 Q    131  66  65     1.584329981713   128.80555170    89.48130360
 Q    133 131  66     6.478123411117    96.78993930   321.39158281
 Q    134 133 131     3.060247963575    39.13597754   277.46092818
 Q    134 133 131     1.622195332331    54.60202091   254.98836936
 Q    126 125  87     7.148362141934   133.52090977    33.28125211
 Q    137 126 125     3.128110424241   129.83618923   155.27789343
 Q    137 126 125     1.669816589822   119.16281371   179.01693489
 Q     62   6   4     6.200749813879    72.82732744   134.33244625
 Q    140  62   6     2.816262604371    28.85457321    57.19039496
 Q    141 140  62     1.553947894609    27.97495904   173.91933771
 Q     58  56   9     5.918464168792   139.12100107   200.91890904
 Q    143  58  56     3.011372130540    82.40201084   343.12272929
 Q    143  58  56     1.595112445448    61.93897506   351.45898666
 Q     85  83  17     5.456140394329   116.46778611   139.42432194
 Q    146  85  83     3.205969258052    56.62564763    29.84094041
 Q    147 146  85     1.692544897979    19.43748216    63.62155115
 Q     81  80  63     7.587879918070   128.66339204   278.99028663
 Q    149  81  80     2.852109508309    43.33539350   112.61560047
 Q    149  81  80     1.551878262755    42.28731116    75.35192519
 Q    126 125  87     4.636149511526   154.25199151   266.00518310
 Q    152 126 125     2.682679074140    65.74370687   151.64780851
 Q    152 126 125     1.521317565980    50.37546835   180.77471507
 Q    111 110  95     3.947673625616   101.13602252    98.75452976
 Q    155 111 110     3.000204341241   102.35767208   250.73776387
 Q    155 111 110     1.651322236280    77.07220968   251.09799264
 Q    113  91  89     4.192722729428   130.20088048    17.17138234
 Q    158 113  91     3.191903515001    78.01032767    14.03166938
 Q    159 158 113     1.652835327199    22.88082039    43.51880437
 Q    122  51  50     5.859339593276    82.72814365   339.65223205
 Q    161 122  51     2.992696221128   106.27355645   322.30129290
 Q    162 161 122     1.604710214160    22.41569463   223.13038495
 Q    109 108 107     3.951561490372   119.31478760   133.00036307
 Q    164 109 108     2.859799423942   148.52811429   315.58501884
 Q    164 109 108     1.600030124408   165.30506239   251.39810196
 Q    103 102 101     4.335593525288   122.15411764   255.35293045
 Q    167 103 102     3.060773032575   157.29597259    24.00231039
 Q    167 103 102     1.615577700722   139.84742211   358.99735558
 Q    156 155 111     9.679696715774   126.69136019   290.67253280
 Q    170 156 155     2.778154510564    31.36221326   182.86853551
 Q    170 156 155     1.534871815153    37.10630283   134.00492265
 Q    165 164 109     6.442968530057    94.36941067    34.05703557
 Q    173 165 164     2.793984213742   104.15332118   102.97521801
 Q    174 173 165     1.510953925764    26.03549351   123.57449564
 Q    135 134 133     3.926858181454   138.47825559   164.71582173
 Q    176 135 134     2.990965493591    86.40725508   220.58934262
 Q    177 176 135     1.609043823017    23.84820054    71.11348948
 Q    125  87  86     4.212817970646    83.33502767    64.19463514
 Q    179 125  87     2.960905982011    88.73030454   250.19424527
 Q    179 125  87     1.594664631726    65.40751249   258.68022232
 Q     44  20  11     6.703309036760   104.67245930   132.51236646
 Q    182  44  20     3.157426447771    17.83597173   139.78308507
 Q    183 182  44     1.709758373396    22.78976585   232.45365704
 Q    142 141 140     3.397778037167    95.45281825   238.11848634
 Q    185 142 141     2.828156833730   146.20717459   138.77732981
 Q    186 185 142     1.580154597173    27.97502106   184.45890132
 Q     85  83  17     4.153745283116   114.16408605   313.01206239
 Q    188  85  83     2.937962027676    82.29283431   207.66936054
 Q    189 188  85     1.597014252875    24.60328373   326.36777254
 Q    177 176 135     9.606390785868    84.43678382   173.13859612
 Q    191 177 176     2.854550017138    61.41050939   264.76377464
 Q    192 191 177     1.563912505050    24.40727795   234.48593016
 Q    167 103 102     4.838953636382   106.14971815   154.70880513
 Q    194 167 103     2.930599084018    58.09283008    53.86741094
 Q    195 194 167     1.579476467711    24.06914600   127.07655210
 Q    128  86  17     4.257968564990    36.85362945   327.09697212
 Q    197 128  86     3.069569128777    59.38901549   182.68895042
 Q    198 197 128     1.582074385493    22.45400468    84.80570651
 Q    144 143  58     5.208107166708   160.86553113   300.59464172
 Q    200 144 143     2.840755599026    67.85971025   168.00333175
 Q    201 200 144     1.564483255226    26.50794107    73.19545085
 Q     90  89  28     6.462255542776   129.56460628   279.26359687
 Q    203  90  89     2.918938788738   159.29499706   278.06303193
 Q    204 203  90     1.582638585926    25.70585879    88.57274986
 Q     89  28  26     3.665727753981   151.87728314   324.91715344
 Q    206  89  28     2.910730386562   163.40259042   254.56071408
 Q    206  89  28     1.580719482830   166.36625411     6.03004086
 Q    158 113  91     5.207490023339   167.40539049   327.16345167
 Q    209 158 160     2.782521469032    70.25646436    65.34771898
 Q    209 158 160     1.522842579152    76.31968868    35.48975937
 Q     47  27  26     5.379615854487    94.20272984    27.34521016
 Q    212  47  27     2.893256494194   113.14124081    75.96403922
 Q    213 212  47     1.577553517884    24.95483455   108.93434270
 Q    189 188  85     5.749148200911   108.16668515   281.94951434
 Q    215 189 188     2.794367625341    64.69809661    10.12576280
 Q    216 215 189     1.508115118323    25.59507861   162.23382059
 Q    116 104  64     5.767040443636   119.43820068    29.24053744
 Q    218 116 104     3.153861770030   107.91235842   322.78895618
 Q    218 116 104     1.678987373821   113.16422146   299.18747475
 Q     94  92  13     4.231214550843   128.43236028   184.31318702
 Q    221  94  92     3.068172759262    71.08093447   129.26974712
 Q    221  94  92     1.628018531836    59.74544491   150.41663506
 Q    147 146  85     4.807635615122   120.23851856   269.12265188
 Q    224 147 146     2.761393633326   168.67418596    63.62557130
 Q    225 224 147     1.559224473103    27.75301091   300.18144696
 Q    203  90  89     7.768176635347    89.97350704   191.77518200
 Q    227 203  90     3.066542857855    54.23989347    57.62808640
 Q    228 227 203     1.645906985138    22.87685871   305.81065022
 Q    199 198 197     4.421838015426    83.86088193   183.46775078
 Q    230 199 198     2.929075507578   125.38265153    78.93177742
 Q    231 230 199     1.555785256049    24.71518214   163.26900726
 Q    163 162 161     6.924009161492   122.06748412   243.40165343
 Q    233 163 162     2.946821749452     3.09828188   341.41296292
 Q    234 233 163     1.601480185120    24.71272425    89.48101158
 Q    175 174 173     7.757573212536   102.12976651   153.22536540
 Q    236 175 174     2.931634663718    92.57302958   143.71805456
 Q    236 175 174     1.606711793751    75.73230896   124.77692082
 Q    186 185 142     4.497627598289   175.52439110    40.96462630
 Q    239 186 187     2.778668626601    81.60061230   177.70663100
 Q    240 239 186     1.530211498292    27.53488346   334.65180141
 Q    173 165 164     5.041497500077    60.42077560   270.93720149
 Q    242 173 165     2.923767272681    47.26064548   185.66700733
 Q    243 242 173     1.610374894930    25.02513771   304.47111581
 Q     40  38  34     4.542659508160   170.79806674   149.40123994
 Q    245  40  38     3.013742916713    63.56996157   304.96325511
 Q    246 245  40     1.617345050027    24.68515470   303.49952090
 Q    226 225 224     3.973101447554   117.70031561   202.75929646
 Q    248 226 225     2.832131491438   119.22010549    65.91101854
 Q    249 248 226     1.545190592197    25.47594167   176.91231272
 Q     97  95  23     5.074257764679   119.76813703    43.01956609
 Q    251  97  95     3.097133727132    68.00955525   144.30443677
 Q    251  97  95     1.655318116864    80.89269752   126.43710629
 Q    156 155 111     5.270066399173   112.68960964   100.20313042
 Q    254 156 155     2.930660010600    69.52034828   294.37041830
 Q    254 156 155     1.611704867541    91.68406355   305.51179168
 Q    201 200 144     3.535252862429   124.44351089   271.63512113
 Q    257 201 200     2.994008519468    95.93351663   239.70398950
 Q    258 257 201     1.599695308349    22.82204553   294.30902754
 Q    172 170 156     3.803047435209   105.97625398   254.28294446
 Q    260 172 170     2.814423381207   139.49619658    75.41843322
 Q    261 260 172     1.575854848803    27.07056072   200.55611298
 Q    123 122 124     4.129689389985   126.86891983    24.70195606
 Q    263 123 122     2.954567320821   106.84992640   237.87704395
 Q    264 263 123     1.559911406599    23.70730869   291.67038710
 Q    220 218 116     4.338886923556   121.81703667   308.07799235
 Q    266 220 218     2.887882420893   121.85210491   234.72677016
 Q    266 220 218     1.581735768633   145.57751223   223.90337438
 Q    108 107  51     5.153446358790    83.84416501    75.96691824
 Q    269 108 107     2.872632360975    97.78586890    17.85346571
 Q    269 108 107     1.573587104285   122.24209118    18.41506390
 Q     61  59  30     4.006486809064   154.38058522   277.84567230
 Q    272  61  59     3.039934480853    80.64663273   238.44813248
 Q    273 272  61     1.629224512260    23.26864216   295.81888784
 Q    211 209 158     3.374576823242   110.99103408   292.36771728
 Q    275 211 209     3.114438372493   128.00400563   189.13741719
 Q    276 275 211     1.639602887144    21.35193030   186.88819598
 Q    221  94  92     5.041320413429   153.94681631   358.35872661
 Q    278 221  94     2.749600228706    98.00714067    95.98334353
 Q    279 278 221     1.532892911682    28.76812955    97.18745346
 Q    151 149  81     5.529701617694    92.68093214   199.10144450
 Q    281 151 149     3.162342492105    97.15834112   217.29230927
 Q    281 151 149     1.694653463513   105.04806102   238.79591891
 Q    219 218 116     4.442625167793   117.55077889   108.56720537
 Q    284 219 218     3.013683669789    66.71801193   190.04518314
 Q    285 284 219     1.590628634904    25.20028674   289.52821405
 Q    198 197 128     4.343945652653   157.09506653   211.27878997
 Q    287 198 197     2.861796665162   100.42145160     8.02835131
 Q    288 287 198     1.546576620814    24.95406387   305.26249221
 Q    243 242 173     9.414667943933   123.14761719   255.03470766
 Q    290 243 242     2.920528791338   109.85893207    45.13335084
 Q    290 243 242     1.578119334594    86.88752857    51.54770694
 Q    200 144 143     5.474533674599   133.00996066   102.34851433
 Q    293 200 144     2.971921048963    68.85762204   136.40824502
 Q    293 200 144     1.597573177140    91.65655647   129.91129738
 Q    100  99  98     7.591173595637   142.47287198   190.05290920
 Q    296 100  99     3.048380714720    68.71990085    80.28799137
 Q    296 100  99     1.630539109982    80.25644218    98.98568936
 Q    120 119 121     4.729339334972   107.66926012   340.74757671
 Q    299 120 119     2.857488373588   100.45324662    97.88989029
 Q    299 120 119     1.553947894609   102.88165828   124.58077164
 Q    293 200 144     4.384083176228    92.29383806   268.90546481
 Q    302 293 200     2.823354562081    97.77815102   109.67722023
 Q    302 293 200     1.577440330187    70.48247038   115.03426221
 Q    122  51  50     5.967885579243    90.82176408   274.92074075
 Q    305 122  51     2.754466264843    77.82892002   111.92269600
 Q    306 305 122     1.537196675339    26.80270095    85.97288469
 Q     97  95  23     5.127395002176   104.92841503   312.49396201
 Q    308  97  95     2.789443174923    96.54616946   117.84085637
 Q    308  97  95     1.556817818922    72.14405788   130.31222473
 Q    123 122 124     4.407925453480   101.87385323    97.60549911
 Q    311 123 122     2.873688829985   102.07451426   136.94745089
 Q    312 311 123     1.555555704553    23.88233099   342.09140361
 Q    240 239 186     6.175242191250    78.48615303    82.68930557
 Q    314 240 239     2.949123339149   121.25110668    84.01380020
 Q    315 314 240     1.590404112547    23.41039752   306.37220403
 Q     52  50  14     4.199658586493   150.65575188   308.50433261
 Q    317  52  50     2.982236918302    75.74502037   150.49134717
 Q    317  52  50     1.632946457137    55.62364043   166.39623838
 Q    290 243 242     5.304444764022   121.46403775   248.34189720
 Q    320 290 243     2.874185857503    54.73369694   316.01923054
 Q    321 320 290     1.576194729072    27.31040895    53.18871695
 Q    101  49  47     4.256081121004   127.52287397    68.72657670
 Q    323 101  49     2.886645587387    75.18843934   206.72135480
 Q    323 101  49     1.539981874679    58.42628212   186.09251578
 Q    299 120 119     4.730962494484    88.67389728   209.82844675
 Q    326 299 120     2.724877622841    68.66100901    71.04412035
 Q    326 299 120     1.540793276122    95.44233296    81.34738825
 Q    169 167 103     3.441792608170   116.40251686    17.75930589
 Q    329 169 167     3.022203268405   147.63826569   150.60895816
 Q    329 169 167     1.626921410253   166.39051142   183.12294134
 Q    305 122  51     5.311777806774    88.69414948   267.51620475
 Q    332 305 122     2.932060972578    93.44405700   322.26947862
 Q    332 305 122     1.601034152474   115.83249467   312.20910391
 Q     35  25  23     3.644820762430   101.24197410   293.68824968
 Q    335  35  25     2.837233583999   142.94693189   253.48255525
 Q    335  35  25     1.546345702318   168.14150803   260.98766014
 Q     92  13  10     4.441218262424   106.45662827    93.20471575
 Q    338  92  13     2.860673388554   140.85504155    48.85903010
 Q    338  92  13     1.582864209790   125.68085446    19.66792528
 Q    235 234 233     4.871609883265    87.57865163   183.26717985
 Q    341 235 234     3.038759536086   125.11263176   143.09540632
 Q    342 341 235     1.637314383777    22.64996851   221.76193290
 Q     60  59  30     5.594419242133   133.32171192   311.70213981
 Q    344  60  59     3.025805031923   140.34504300   304.40862856
 Q    344  60  59     1.558078910922   116.88316676   303.87177130
 Q    308  97  95     6.734666858571   132.15067860   241.15451442
 Q    347 308  97     2.878034910423    41.22193892    96.01768500
 Q    348 347 308     1.584893379185    24.98317010   256.06878594
 Q    309 308  97     5.090664061930   114.43506376   128.65453659
 Q    350 309 308     2.887387751068    54.16260248   298.13069163
 Q    351 350 309     1.563912505050    27.25640574   183.41477218
 Q     89  28  26     4.006442242779    80.85901880   281.47397192
 Q    353  89  28     2.809152742436   141.16252673   159.68288219
 Q    353  89  28     1.547730696507   166.04812521   173.15455568
 Q     48  47  27     4.435465412668   164.34245900   142.64053497
 Q    356  48  47     2.638182217840    57.19697101    64.27727233
 Q    356  48  47     1.481477797238    53.82166050   101.62740074
 Q    333 332 305     5.050131783023   136.13110149    87.32377097
 Q    359 333 332     2.950697076650    55.27495619   232.54289978
 Q    359 333 332     1.592423674138    40.74288766   206.88605390
 Q    332 305 122     3.676913713716   128.67864293   177.70648257
 Q    362 332 305     3.067765365094   127.64893861   346.31313905
 Q    362 332 305     1.618889897940   122.27566356   322.38489008
 Q    196 195 194     4.284513848633   106.95086611   233.79179766
 Q    365 196 195     2.980380300534   136.31392936   324.63292757
 Q    365 196 195     1.594104687669   158.58990347   308.06033559
 Q    148 147 146     3.885857776502   120.97936956   184.86799458
 Q    368 148 147     3.048732133330   140.40642282   330.02214826
 Q    369 368 148     1.633055797688    22.72077055   223.08598790
 Q    364 362 332     3.834095525836    98.19974122   294.50688968
 Q    371 364 362     2.947064106698   136.31141730   146.91650727
 Q    371 364 362     1.609820415385   160.85511604   153.15901270
 Q    247 246 245     6.782563803996   130.55640087   199.99789352
 Q    374 247 246     2.934860890277   124.27990744   212.59632701
 Q    374 247 246     1.600141714192   109.83644786   236.61478431
 Q     60  59  30     5.092031789412   127.30952088    39.17595710
 Q    377  60  59     2.782649805239    70.91133234   176.79514050
 Q    378 377  60     1.520965422717    28.04546169    76.82899971
 Q    130 129 128     3.406175660126   124.08159636   211.71373666
 Q    380 130 129     2.809851829133   136.30210617   177.73911048
 Q    381 380 130     1.561741752089    27.94037458   188.53791295
 Q    159 158 113     6.845635621867   104.08329836    71.19267363
 Q    383 159 158     2.953358414338    28.58749122     2.20218921
 Q    384 383 159     1.605043984098    24.85075047   146.09849030
 Q    322 321 320     3.877578044566   131.43463070   177.04623368
 Q    386 322 321     2.977982954344   144.07151634   283.81266342
 Q    387 386 322     1.601257184327    23.73234110   195.30014204
 Q     83  17   5     3.665484201831   126.48168900   126.58470164
 Q    389  83  17     2.932243657401   150.88217128   249.16930037
 Q    389  83  17     1.604710214160   171.92311466   293.90387204
 Q    165 164 109     4.972924820512   162.64773514    13.79525818
 Q    392 165 164     3.069045564661    56.21152214   282.06811855
 Q    393 392 165     1.624944724718    22.60776206     0.49501948
 Q    390 389  83     4.909725249568   118.24101714    19.95591649
 Q    395 390 389     2.785728100502    69.77912145   244.55558463
 Q    396 395 390     1.500042655746    27.41962278    71.10137380
 Q    298 296 100     3.561118579208    94.88982450    66.54854662
 Q    398 298 296     2.831122583185   149.28541719   103.36537676
 Q    398 298 296     1.574154346690   169.20681900    38.95799739
 Q    273 272  61     4.850010746471   134.68676398   131.81064197
 Q    401 273 272     2.841698254686    70.54886934   317.36818709
 Q    402 401 273     1.587932271387    27.45415978   326.61985678
 Q     20  11  10     5.033061265233   162.54093404    40.22595046
 Q    404  20  11     2.774617384042   108.59836791   302.72931416
 Q    404  20  11     1.541372587071   115.29424815   275.32853644
 Q     79  77  31     6.133056602524   126.19318650   126.74082419
 Q    407  79  77     2.846595032070   109.09736289    38.87917436
 Q    408 407  79     1.563113104689    24.89755890   174.39911714
 Q    299 120 119     5.508316675119   123.33489172   324.46862992
 Q    410 299 120     3.164261629180    81.88713168    51.35572729
 Q    410 299 120     1.671847022571    92.22013359    69.43720903
 Q    251  97  95     4.047765147558   155.58058933   190.49792319
 Q    413 251  97     3.057738056090    78.14875389   103.68796415
 Q    413 251  97     1.611926422957    87.25819194   126.76951364
 Q    228 227 203     4.514705628102   152.28563167   125.22499454
 Q    416 228 227     2.882869967850    94.62054031   198.81263985
 Q    416 228 227     1.579363417826    78.81253676   180.08914684
 Q    406 404  20     3.975886783436   101.28079151   308.29982122
 Q    419 406 404     3.126226209378   152.62331670   135.52522214
 Q    420 419 406     1.690328073324    22.83431705   167.68670458
 Q    105 104  64     5.184431877360   122.15590491   169.35042304
 Q    422 105 104     2.748561026050    66.17455755   286.51016076
 Q    423 422 105     1.533009388481    26.61411859   112.42464775
 Q    137 126 125     4.702153558560    87.21218352     9.53721880
 Q    425 137 126     2.759453134878    77.20146783    43.85898257
 Q    425 137 126     1.530211498292    52.46002515    31.44015565
 Q    261 260 172     4.248270789644   112.74882622   333.52665722
 Q    428 261 260     2.997941967872    78.46455798   177.63634610
 Q    428 261 260     1.624944724718    63.78257222   157.34519449
 Q    163 162 161     4.229990601310    86.12368704   170.47306978
 Q    431 163 162     3.119422164496   118.90471045   319.53682881
 Q    431 163 162     1.654562879620   136.36715112   336.38987366
 Q    144 143  58     6.340643691349    91.23133452   234.60021999
 Q    434 144 143     2.917776315820    90.25215714   123.54659612
 Q    435 434 144     1.577440330187    24.84256959   262.56894325
 Q    343 342 341     3.581915944492    99.77403965   157.73877044
 Q    437 343 342     3.023384647258   168.15523861   185.34519024
 Q    437 343 342     1.641888200743   158.19042791   270.53006705
 Q    334 332 305     3.654312117013   112.81939381   138.63820609
 Q    440 334 332     2.786817514692   149.87501674   139.61862780
 Q    440 334 332     1.545652739835   177.20291355   124.75122718
 Q     77  31  29     3.701693258362   100.06267186   181.62428974
 Q    443  77  31     2.864041896732   111.19598877   172.18381270
 Q    444 443  77     1.558537236836    25.71238797   178.52883928
 Q    151 149  81     3.665532913556   108.48314125   280.27253055
 Q    446 151 149     2.888809698508   118.17322225   106.01088448
 Q    446 151 149     1.584893379185   143.48637101    98.74728090
 Q    201 200 144     5.625705496434   130.38200180    54.82278726
 Q    449 201 200     3.008524721065   110.35668967   291.82675673
 Q    450 449 201     1.632837109264    25.27803171    82.24430305
 Q    268 266 220     6.081454623835   124.17519597   224.60354169
 Q    452 268 266     3.183277187147    70.13391797   128.57974478
 Q    453 452 268     1.670244254470    20.52008693   142.31897397
 Q    428 261 260     4.633260116459   149.43019798   301.16724874
 Q    455 428 261     2.901145079347    69.85397977     3.00477771
 Q    456 455 428     1.581284166692    24.11788650    28.65736896
 Q    442 440 441     3.931856672201    93.55082617   144.16102292
 Q    458 442 440     3.138368046253   146.73670588   270.75860919
 Q    459 458 442     1.691489629532    22.25502957   184.17145479
 Q    459 458 442     3.847994716808   121.60426340   359.06998559
 Q    461 459 458     2.940877757983    94.67717791   122.14402551
 Q    461 459 458     1.587707367728    71.31819848   121.58988441
 Q    220 218 116     6.336474624008    88.82484027   213.68622153
 Q    464 220 218     3.017473127745    24.27194570   251.92772475
 Q    465 464 220     1.618779600553    22.77358526   181.96960500
 Q    318 317  52     4.543209757196   173.09913035   223.39658808
 Q    467 318 319     2.781687139364    74.01118925   133.09478095
 Q    468 467 318     1.553718071655    26.66012631    49.45964460
 Q    238 236 175     4.242929669274   107.98379117    34.99721005
 Q    470 238 236     2.763397383520   119.14817973    50.25377072
 Q    470 238 236     1.530211498292   130.92547211    81.25225554
 Q    375 374 247     6.016218497315   117.91008327   336.78757953
 Q    473 375 374     2.759970734533   112.44685588   311.31263886
 Q    474 473 375     1.538589905240    26.48854986   273.23899673
 Q    392 165 164     4.269317528385   137.32592612    72.55529083
 Q    476 392 165     2.868464841470    72.52315293   297.35980986
 Q    476 392 165     1.563113104689    63.67568556   272.44039798
 Q     81  80  63     4.057150030666   143.77303922   235.80706052
 Q    479  81  80     2.850543980582    78.86741405   261.97938420
 Q    480 479  81     1.560712446879    26.15999751   306.73643696
 Q    449 201 200     3.805957224745   104.51466138   191.08629300
 Q    482 449 201     2.878158987718    80.42384670   335.15786590
 Q    483 482 449     1.570293057577    26.63485608   291.86885175
 Q    377  60  59     4.071998080014   124.74059278    42.29409881
 Q    485 377  60     2.807563261653    94.42857739    35.96811516
 Q    486 485 377     1.510244724164    26.53256103   326.91674011
 Q     56   9   7     3.316778921105   132.63887450   310.13581125
 Q    488  56   9     2.718645424339   134.68045332   337.08880851
 Q    489 488  56     1.509298603649    29.10895357   211.19092579
 Q    337 335 336     3.959506150235   106.59906982   117.00132235
 Q    491 337 335     3.019839124210   127.90381556   148.10509803
 Q    492 491 337     1.609154787730    21.93038167   123.00214414
 Q    296 100  99     4.524069091606    73.38240597   308.80959796
 Q    494 296 100     2.882869967850    61.36758972   157.41703980
 Q    494 296 100     1.583315361064    44.52749920   181.90653049
 Q    360 359 333     4.541834009612   153.97161363   153.99545117
 Q    497 360 359     2.802279720127    71.65237880   246.35198809
 Q    497 360 359     1.554866846727    57.97403237   272.25310119
 Q     53  46  44     3.809052300070   112.65202961    28.25920131
 Q    500  53  46     2.824113358394   155.90698699   305.84339591
 Q    500  53  46     1.548768629358   170.26588885   224.60874247
 Q    131  66  65     3.745521099570    46.43163122   155.87444086
 Q    503 131  66     2.925171535822    81.75464204    84.89084355
 Q    504 503 131     1.585794398803    23.53727798   238.30067905
 Q    169 167 103     3.933037205439    97.58932311   283.98361845
 Q    506 169 167     3.077179810480   143.64965494   138.93829710
 Q    507 506 169     1.638731453180    21.70224604   135.67500763
 Q    439 437 343     3.945411477917    93.03676528   339.08303920
 Q    509 439 437     2.889798466671   126.50874626   224.85984356
 Q    510 509 439     1.586919953916    26.28460164   161.11425224
 Q    118 116 104     3.569982266514    99.99029501    35.15034572
 Q    512 118 116     2.887573262183   141.25346040   339.83128080
 Q    513 512 118     1.584329981713    25.78897746   194.54474742
 Q    378 377  60     4.035483500975   130.54046164   275.84506148
 Q    515 378 377     2.888933313036    77.00512089   263.99036300
 Q    515 378 377     1.568700352480    62.84368331   241.56724278
 Q     79  77  31     5.594674566821   100.90064319   201.31758943
 Q    518  79  77     2.905880240280    48.03641911   336.76355044
 Q    519 518  79     1.588831567662    23.89120491   181.86883740
 Q    269 108 107     3.402399294709    70.85743984   166.18852605
 Q    521 269 108     2.907600205060    72.26860284    63.33273005
 Q    522 521 269     1.574494594040    25.47797827   284.17732184
 Q    355 353 354     3.875966042768   139.69001389   212.04292875
 Q    524 355 353     2.924316847261   146.75426043   237.86431276
 Q    524 355 353     1.561741752089   168.45675630   213.94932194
 Q    402 401 273     4.196255917388   129.81668270   128.93458246
 Q    527 402 401     2.860298864991    71.78878231   113.04879134
 Q    527 402 401     1.539981874679    56.65473405   136.62367862
 Q    366 365 196     3.974045086403   174.98355562   196.44131046
 Q    530 366 367     2.821076948565    77.08084172   204.55592566
 Q    530 366 367     1.556588419699    65.89013056   178.19057976
 Q    527 402 401     4.262034212626   154.54195602   320.94446701
 Q    533 527 402     2.953842036303    75.68434159   338.03043306
 Q    534 533 527     1.594328688891    22.53175920    29.05743260
 Q    321 320 290     4.204205351445   150.38724414    88.32411038
 Q    536 321 320     2.756734142273    97.99490618   188.87738506
 Q    536 321 320     1.510481161695   105.07158907   214.51297884
 Q     37  35  25     4.168249257100   150.67384135    63.60414573
 Q    539  37  35     2.867219631808    61.46702683   249.49495733
 Q    540 539  37     1.526239040576    26.15977349   304.00304625
 Q    217 216 215     3.922763769781   124.94465225   154.66762875
 Q    542 217 216     2.810423679814   125.91707591    20.64939448
 Q    542 217 216     1.546922933926   154.10818136    31.00381341
 Q    247 246 245     4.074014636940    87.10468471   200.06770698
 Q    545 247 246     2.817720444963   107.66940801   306.96411794
 Q    545 247 246     1.554177683578   130.40165562   320.64695413
 Q    508 507 506     3.874399455936    92.03712073   151.83375410
 Q    548 508 507     2.828661861740   160.60623775   314.35154022
 Q    549 548 508     1.550381810423    25.39521445   210.39415652
 Q    242 173 165     4.272745591542   157.74606228   257.28120041
 Q    551 242 173     2.760035427665    76.87654583   123.08063109
 Q    551 242 173     1.539054034935    59.26548200    99.72814711
 Q    466 465 464     3.953142666184   115.77073357   215.20253408
 Q    554 466 465     2.883055769663   168.21085115     7.82563841
 Q    554 466 465     1.579476467711   167.36098797   183.25160986
 Q    482 449 201     4.121899476000    91.64748804   112.86341746
 Q    557 482 449     2.712991298451    84.50437407   170.98971239
 Q    558 557 482     1.479427474885    28.03070242    19.86811174
 Q    418 416 228     3.903508249813   107.78780206   267.80689598
 Q    560 418 416     2.762557278125   120.34310179   116.30600231
 Q    561 560 418     1.571202449898    28.78317078   199.47849204
 Q    467 318 319     4.374909866124   127.38725629    12.01751132
 Q    563 467 318     3.055810449883    79.76652076   285.40337540
 Q    563 467 318     1.652835327199    80.15563653   308.64864060
 Q    415 413 251     3.447960560897   132.49696111   176.94375965
 Q    566 415 413     2.698407169431   127.44296549   163.63537930
 Q    566 415 413     1.501589275860   153.57994900   173.98537996
 Q     86  17   5     3.711087272458   116.67096897   231.91079428
 Q    569  86  17     2.973242516843   154.82804086   262.36138900
 Q    569  86  17     1.592423674138   173.64682533   194.91750897
 Q    456 455 428     5.463269828281   136.89174946   210.61538220
 Q    572 456 455     2.992338221698    50.31155529   134.76750761
 Q    572 456 455     1.589281024975    29.57547210   117.90230000
 Q    214 213 212     3.499362587047    84.54713285   142.97267425
 Q    575 214 213     2.965184445329   128.96237656   301.13349150
 Q    576 575 214     1.577553517884    23.56100425   185.41833709
 Q    342 341 235     4.381272069678   108.52472878   342.99186060
 Q    578 342 341     2.975103588958    76.33526015    13.14643979
 Q    579 578 342     1.583202585298    23.43359309   131.92032952
 Q    286 285 284     3.552735390090   139.21564786   210.74228068
 Q    581 286 285     2.930538156169   126.98549517   273.88175515
 Q    582 581 286     1.595224379236    24.97344288   162.52198272
 Q    514 513 512     4.159200932961   112.51173608   247.73626914
 Q    584 514 513     2.779696573411   141.25636996   167.29246337
 Q    584 514 513     1.534988141790   163.51455859   134.16282344
 Q    143  58  56     4.324212046876   104.70906681   218.34749334
 Q    587 143  58     3.041343815412    68.16250915   203.73346861
 Q    587 143  58     1.623515621751    55.98692836   227.05013648
 Q    200 144 143     5.225084217220   114.74389195   346.48662481
 Q    590 200 144     3.045567906080    61.32004868    61.94301014
 Q    591 590 200     1.630210559935    23.23039330    60.17395974
 Q    349 348 347     3.537121109222   109.26709574   147.31001002
 Q    593 349 348     3.028813054977   152.05034129    17.07818557
 Q    593 349 348     1.610042230118   173.37824159    22.59706929
 Q    406 404  20     4.178560102771   124.34742982   230.07701032
 Q    596 406 404     2.841698254686   145.10600591   216.64987982
 Q    596 406 404     1.555900019096   164.03918878   256.49716399
 Q    292 290 243     3.766722421434    89.36665028   342.37031898
 Q    599 292 290     3.095346026322   166.37066609   162.62010779
 Q    599 292 290     1.638077573476   162.16583983   243.90357911
 Q    226 225 224     3.568531532035   117.95451996   118.14139747
 Q    602 226 225     3.005436983199   169.64606925   222.63311934
 Q    603 602 226     1.576194729072    23.03146689   183.69121989
 Q    224 147 146     4.236528294785    72.71775175   235.75447030
 Q    605 224 147     3.011075651020    82.43955239   302.75873058
 Q    605 224 147     1.617455445239    63.40633769   316.86545306
 Q    175 174 173     3.602890613182    90.07141210    94.14150982
 Q    608 175 174     2.858675362546   148.81531508   280.47735254
 Q    608 175 174     1.567219962721   170.69918406   325.49448940
 Q    157 155 111     3.936576680986   134.02121338    31.01723916
 Q    611 157 155     2.850042830089   145.38416702    30.69587147
 Q    611 157 155     1.567219962721   161.21437191    79.08004655
 Q    346 344  60     3.404760013938    99.23881854    52.75740531
 Q    614 346 344     3.014157612575   170.33523196   269.64294358
 Q    614 346 344     1.641453148218   165.17297025    68.00353484
 Q    433 431 163     3.440651103347    98.41538129   102.40675605
 Q    617 433 431     2.845277497960   149.47762082    61.50340796
 Q    618 617 433     1.568358848099    26.09777485   194.94627838
 Q    409 408 407     4.235811750096   136.27131202   216.73562471
 Q    620 409 408     2.981877663145   127.26234061   299.89262698
 Q    620 409 408     1.599695308349   149.31486962   285.58027190
 Q    395 390 389     4.180397123645   102.96112221    96.03251491
 Q    623 395 390     2.966629291045    72.76792109   219.15636807
 Q    624 623 395     1.601368688605    25.27188659   319.90035405
 Q    478 476 392     3.813549743656   122.32156165   268.01702300
 Q    626 478 476     2.969035804758   163.65510024   196.37530192
 Q    627 626 478     1.618117658346    24.06454309   198.50486280
 Q    387 386 322     3.713732569873    90.54947842    89.29495282
 Q    629 387 386     2.909196404697    88.86363873   158.83646306
 Q    630 629 387     1.580719482830    23.29160520    86.22876524
 Q    305 122  51     3.769328674561    63.43288144   324.99767168
 Q    632 305 122     2.826578039612    97.70874198   189.04611400
 Q    633 632 305     1.564254980146    26.89722011    36.46422562

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
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Atom 130Q    basis set group =>   4
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Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
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Atom 148Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
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Atom 152Q    basis set group =>   4
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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
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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
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Atom 182Q    basis set group =>   4
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Atom 187Q    basis set group =>   4
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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
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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
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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
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Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
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Atom 236Q    basis set group =>   4
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Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
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Atom 241Q    basis set group =>   4
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Atom 245Q    basis set group =>   4
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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
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Atom 260Q    basis set group =>   4
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Atom 264Q    basis set group =>   4
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Atom 266Q    basis set group =>   4
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Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
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Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
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Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
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Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
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Atom 288Q    basis set group =>   4
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Atom 290Q    basis set group =>   4
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Atom 292Q    basis set group =>   4
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Atom 295Q    basis set group =>   4
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Atom 297Q    basis set group =>   4
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Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
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Atom 307Q    basis set group =>   4
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Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
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Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
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Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
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Atom 327Q    basis set group =>   4
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Atom 329Q    basis set group =>   4
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Atom 333Q    basis set group =>   4
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Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
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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
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Atom 347Q    basis set group =>   4
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Atom 349Q    basis set group =>   4
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Atom 351Q    basis set group =>   4
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Atom 353Q    basis set group =>   4
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Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
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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
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Atom 383Q    basis set group =>   4
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Atom 385Q    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
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Atom 394Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 400Q    basis set group =>   4
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Atom 409Q    basis set group =>   4
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Atom 411Q    basis set group =>   4
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Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
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Atom 418Q    basis set group =>   4
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Atom 422Q    basis set group =>   4
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Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
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Atom 427Q    basis set group =>   4
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Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    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 final009.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    634
Number of basis functions                   ...   2612
Number of shells                            ...   1044
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2321
   # of shells in Aux-J                     ...    815
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    228869
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    272086
          la=0 lb=0:  60429 shell pairs
          la=1 lb=0:  65339 shell pairs
          la=1 lb=1:  17833 shell pairs
          la=2 lb=0:  34240 shell pairs
          la=2 lb=1:  19501 shell pairs
          la=2 lb=2:   5238 shell pairs
          la=3 lb=0:  13507 shell pairs
          la=3 lb=1:   7850 shell pairs
          la=3 lb=2:   4069 shell pairs
          la=3 lb=3:    863 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4730.382492062257 Eh

SHARK setup successfully completed in   7.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 318.1 MB


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

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


General Settings:
 Integral files         IntName         .... final009.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4730.3824920623 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.080e-06
Time for diagonalization                   ...    0.936 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.096 sec
Total time needed                          ...    2.070 sec

Time for model grid setup =    1.908 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    319.971998022
     EX              =   -277.217477884
     EC              =    -10.917566919
     EX+EC           =   -288.135044803
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.8 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   412926
Total number of batches                      ...     6634
Average number of points per batch           ...       62
Average number of grid points per atom       ...      651
Time for grid setup =    6.487 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                  ...    52527
Total number of batches                      ...     1045
Average number of points per batch           ...       50
Average number of grid points per atom       ...       83
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                  ...   114486
Total number of batches                      ...     1965
Average number of points per batch           ...       58
Average number of grid points per atom       ...      181
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                  ...   244770
Total number of batches                      ...     3994
Average number of points per batch           ...       61
Average number of grid points per atom       ...      386
UseSFitting                                  ... on

Time for X-Grid setup             =   11.714 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.214 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2543.0829535223   0.000000000000 1.16254440  0.00131644  0.3957303 0.7000
  1  -2544.5230370113  -1.440083488967 0.84403937  0.00092431  0.1565983 0.7000
                               ***Turning on DIIS***
  2  -2544.9804299382  -0.457392926906 0.29770401  0.00064830  0.0348860 0.0000
  3  -2545.8068113224  -0.826381384147 0.80583699  0.00082081  0.0894018 0.0000
  4  -2545.9623050463  -0.155493723922 0.19201799  0.00018836  0.0172791 0.0000
  5  -2545.9674639177  -0.005158871407 0.05745773  0.00005045  0.0047208 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  -2545.96780532  -0.0003414006  0.000167  0.000167  0.006937  0.000014
               *** Restarting incremental Fock matrix formation ***
  7  -2545.96786688  -0.0000615595  0.000079  0.000213  0.017796  0.000043
  8  -2545.96786911  -0.0000022282  0.000115  0.000068  0.007024  0.000010
  9  -2545.96787422  -0.0000051171  0.000016  0.000042  0.002288  0.000009
 10  -2545.96787437  -0.0000001449  0.000012  0.000011  0.001788  0.000002
 11  -2545.96787451  -0.0000001413  0.000004  0.000009  0.003934  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.364025048 Eh
New exchange energy                            =    -56.363799503 Eh
Exchange energy change after final integration =      0.000225544 Eh
Total energy after final integration           =  -2545.967648937 Eh
Final COS-X integration done in                =    75.154 sec

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

Total Energy       :        -2545.96764894 Eh          -69279.30182 eV

Components:
Nuclear Repulsion  :         4730.38249206 Eh          128720.25162 eV
Electronic Energy  :        -7276.35014100 Eh         -197999.55344 eV
One Electron Energy:       -13046.01570178 Eh         -355000.13510 eV
Two Electron Energy:         5769.66556078 Eh          157000.58166 eV
Max COSX asymmetry :            0.00001671 Eh               0.00045 eV

Virial components:
Potential Energy   :        -4905.90245477 Eh         -133496.39262 eV
Kinetic Energy     :         2359.93480584 Eh           64217.09080 eV
Virial Ratio       :            2.07882965


DFT components:
N(Alpha)           :      160.000128830786 electrons
N(Beta)            :      160.000128830786 electrons
N(Total)           :      320.000257661571 electrons
E(X)               :     -224.475310826164 Eh       
E(C)               :      -12.959619473681 Eh       
E(XC)              :     -237.434930299845 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    2.7908e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6692e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6505e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3350e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final009.orca.gbw) ****
             **** DENSITY final009.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final009.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final009.orca.gbw) ****
             **** DENSITY final009.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.180468      -521.9271 
   1   2.0000     -19.176110      -521.8085 
   2   2.0000     -19.161978      -521.4239 
   3   2.0000     -19.157424      -521.3000 
   4   2.0000     -19.157067      -521.2903 
   5   2.0000     -19.156166      -521.2658 
   6   2.0000     -19.151214      -521.1310 
   7   2.0000     -19.150174      -521.1027 
   8   2.0000     -19.146065      -520.9909 
   9   2.0000     -19.145780      -520.9832 
  10   2.0000     -19.143070      -520.9094 
  11   2.0000     -19.142871      -520.9040 
  12   2.0000     -19.142064      -520.8820 
  13   2.0000     -19.141764      -520.8739 
  14   2.0000     -19.139145      -520.8026 
  15   2.0000     -19.138522      -520.7857 
  16   2.0000     -19.136711      -520.7364 
  17   2.0000     -19.135703      -520.7090 
  18   2.0000     -19.133881      -520.6594 
  19   2.0000     -19.133498      -520.6489 
  20   2.0000     -19.133239      -520.6419 
  21   2.0000     -19.133088      -520.6378 
  22   2.0000     -19.131375      -520.5912 
  23   2.0000     -19.127255      -520.4791 
  24   2.0000     -19.124467      -520.4032 
  25   2.0000     -19.124261      -520.3976 
  26   2.0000     -19.120480      -520.2947 
  27   2.0000     -19.095349      -519.6109 
  28   2.0000     -19.086131      -519.3600 
  29   2.0000     -10.231433      -278.4115 
  30   2.0000     -10.219106      -278.0760 
  31   2.0000     -10.180333      -277.0210 
  32   2.0000     -10.161058      -276.4964 
  33   2.0000      -1.064898       -28.9773 
  34   2.0000      -1.057048       -28.7637 
  35   2.0000      -1.055983       -28.7348 
  36   2.0000      -1.043724       -28.4012 
  37   2.0000      -1.043583       -28.3973 
  38   2.0000      -1.040257       -28.3068 
  39   2.0000      -1.036020       -28.1915 
  40   2.0000      -1.033784       -28.1307 
  41   2.0000      -1.031441       -28.0669 
  42   2.0000      -1.030430       -28.0394 
  43   2.0000      -1.030135       -28.0314 
  44   2.0000      -1.028842       -27.9962 
  45   2.0000      -1.028518       -27.9874 
  46   2.0000      -1.027193       -27.9514 
  47   2.0000      -1.024115       -27.8676 
  48   2.0000      -1.023067       -27.8391 
  49   2.0000      -1.021069       -27.7847 
  50   2.0000      -1.019825       -27.7509 
  51   2.0000      -1.017294       -27.6820 
  52   2.0000      -1.014962       -27.6185 
  53   2.0000      -1.013343       -27.5745 
  54   2.0000      -1.013039       -27.5662 
  55   2.0000      -1.012017       -27.5384 
  56   2.0000      -1.010840       -27.5064 
  57   2.0000      -1.005088       -27.3498 
  58   2.0000      -1.004686       -27.3389 
  59   2.0000      -0.996897       -27.1269 
  60   2.0000      -0.995878       -27.0992 
  61   2.0000      -0.958890       -26.0927 
  62   2.0000      -0.809584       -22.0299 
  63   2.0000      -0.712263       -19.3817 
  64   2.0000      -0.655652       -17.8412 
  65   2.0000      -0.599964       -16.3258 
  66   2.0000      -0.585394       -15.9294 
  67   2.0000      -0.583280       -15.8719 
  68   2.0000      -0.579990       -15.7823 
  69   2.0000      -0.571659       -15.5556 
  70   2.0000      -0.568165       -15.4606 
  71   2.0000      -0.566366       -15.4116 
  72   2.0000      -0.554178       -15.0799 
  73   2.0000      -0.553072       -15.0498 
  74   2.0000      -0.548963       -14.9380 
  75   2.0000      -0.546935       -14.8829 
  76   2.0000      -0.545920       -14.8552 
  77   2.0000      -0.544866       -14.8266 
  78   2.0000      -0.544072       -14.8050 
  79   2.0000      -0.542049       -14.7499 
  80   2.0000      -0.541403       -14.7323 
  81   2.0000      -0.540604       -14.7106 
  82   2.0000      -0.540180       -14.6990 
  83   2.0000      -0.534114       -14.5340 
  84   2.0000      -0.533854       -14.5269 
  85   2.0000      -0.533628       -14.5208 
  86   2.0000      -0.532833       -14.4991 
  87   2.0000      -0.531011       -14.4495 
  88   2.0000      -0.527376       -14.3506 
  89   2.0000      -0.524429       -14.2704 
  90   2.0000      -0.520709       -14.1692 
  91   2.0000      -0.518085       -14.0978 
  92   2.0000      -0.513402       -13.9704 
  93   2.0000      -0.507444       -13.8083 
  94   2.0000      -0.487653       -13.2697 
  95   2.0000      -0.484148       -13.1743 
  96   2.0000      -0.456332       -12.4174 
  97   2.0000      -0.450974       -12.2716 
  98   2.0000      -0.449208       -12.2236 
  99   2.0000      -0.447299       -12.1716 
 100   2.0000      -0.445943       -12.1347 
 101   2.0000      -0.443325       -12.0635 
 102   2.0000      -0.436549       -11.8791 
 103   2.0000      -0.429812       -11.6958 
 104   2.0000      -0.426197       -11.5974 
 105   2.0000      -0.423480       -11.5235 
 106   2.0000      -0.422272       -11.4906 
 107   2.0000      -0.421329       -11.4649 
 108   2.0000      -0.416717       -11.3394 
 109   2.0000      -0.414958       -11.2916 
 110   2.0000      -0.414723       -11.2852 
 111   2.0000      -0.414292       -11.2735 
 112   2.0000      -0.413074       -11.2403 
 113   2.0000      -0.409725       -11.1492 
 114   2.0000      -0.404205       -10.9990 
 115   2.0000      -0.401282       -10.9195 
 116   2.0000      -0.400693       -10.9034 
 117   2.0000      -0.398360       -10.8399 
 118   2.0000      -0.396645       -10.7932 
 119   2.0000      -0.393121       -10.6974 
 120   2.0000      -0.392503       -10.6805 
 121   2.0000      -0.391019       -10.6402 
 122   2.0000      -0.390165       -10.6169 
 123   2.0000      -0.386791       -10.5251 
 124   2.0000      -0.382829       -10.4173 
 125   2.0000      -0.377405       -10.2697 
 126   2.0000      -0.369423       -10.0525 
 127   2.0000      -0.367248        -9.9933 
 128   2.0000      -0.365607        -9.9487 
 129   2.0000      -0.361082        -9.8255 
 130   2.0000      -0.355668        -9.6782 
 131   2.0000      -0.355528        -9.6744 
 132   2.0000      -0.352477        -9.5914 
 133   2.0000      -0.351843        -9.5741 
 134   2.0000      -0.348446        -9.4817 
 135   2.0000      -0.346549        -9.4301 
 136   2.0000      -0.345348        -9.3974 
 137   2.0000      -0.343936        -9.3590 
 138   2.0000      -0.343116        -9.3367 
 139   2.0000      -0.339655        -9.2425 
 140   2.0000      -0.338940        -9.2230 
 141   2.0000      -0.337689        -9.1890 
 142   2.0000      -0.333484        -9.0746 
 143   2.0000      -0.332183        -9.0392 
 144   2.0000      -0.331926        -9.0322 
 145   2.0000      -0.330704        -8.9989 
 146   2.0000      -0.329761        -8.9733 
 147   2.0000      -0.328794        -8.9469 
 148   2.0000      -0.327172        -8.9028 
 149   2.0000      -0.324304        -8.8248 
 150   2.0000      -0.321648        -8.7525 
 151   2.0000      -0.320669        -8.7259 
 152   2.0000      -0.317354        -8.6356 
 153   2.0000      -0.316577        -8.6145 
 154   2.0000      -0.310841        -8.4584 
 155   2.0000      -0.309584        -8.4242 
 156   2.0000      -0.301357        -8.2003 
 157   2.0000      -0.287155        -7.8139 
 158   2.0000      -0.285735        -7.7753 
 159   2.0000      -0.277190        -7.5427 
 160   0.0000      -0.035733        -0.9723 
 161   0.0000      -0.023558        -0.6410 
 162   0.0000      -0.016306        -0.4437 
 163   0.0000      -0.007445        -0.2026 
 164   0.0000      -0.000848        -0.0231 
 165   0.0000       0.001030         0.0280 
 166   0.0000       0.002435         0.0662 
 167   0.0000       0.007596         0.2067 
 168   0.0000       0.017484         0.4758 
 169   0.0000       0.021885         0.5955 
 170   0.0000       0.025660         0.6982 
 171   0.0000       0.027197         0.7401 
 172   0.0000       0.031099         0.8462 
 173   0.0000       0.033533         0.9125 
 174   0.0000       0.040119         1.0917 
 175   0.0000       0.046112         1.2548 
 176   0.0000       0.047016         1.2794 
 177   0.0000       0.052286         1.4228 
 178   0.0000       0.053638         1.4596 
 179   0.0000       0.056667         1.5420 
 180   0.0000       0.059062         1.6072 
 181   0.0000       0.063703         1.7334 
 182   0.0000       0.067671         1.8414 
 183   0.0000       0.069719         1.8971 
 184   0.0000       0.071062         1.9337 
 185   0.0000       0.072178         1.9641 
 186   0.0000       0.074693         2.0325 
 187   0.0000       0.079389         2.1603 
 188   0.0000       0.081856         2.2274 
 189   0.0000       0.083707         2.2778 
 190   0.0000       0.086287         2.3480 
 191   0.0000       0.087120         2.3707 
 192   0.0000       0.089185         2.4268 
 193   0.0000       0.093200         2.5361 
 194   0.0000       0.094620         2.5747 
 195   0.0000       0.096402         2.6232 
 196   0.0000       0.097158         2.6438 
 197   0.0000       0.099207         2.6996 
 198   0.0000       0.099908         2.7186 
 199   0.0000       0.101801         2.7702 
 200   0.0000       0.103057         2.8043 
 201   0.0000       0.104855         2.8532 
 202   0.0000       0.108461         2.9514 
 203   0.0000       0.110832         3.0159 
 204   0.0000       0.112924         3.0728 
 205   0.0000       0.113808         3.0969 
 206   0.0000       0.116730         3.1764 
 207   0.0000       0.118291         3.2189 
 208   0.0000       0.121880         3.3165 
 209   0.0000       0.122407         3.3309 
 210   0.0000       0.123989         3.3739 
 211   0.0000       0.125189         3.4066 
 212   0.0000       0.126135         3.4323 
 213   0.0000       0.128770         3.5040 
 214   0.0000       0.131082         3.5669 
 215   0.0000       0.132129         3.5954 
 216   0.0000       0.133091         3.6216 
 217   0.0000       0.134104         3.6491 
 218   0.0000       0.135473         3.6864 
 219   0.0000       0.137035         3.7289 
 220   0.0000       0.138696         3.7741 
 221   0.0000       0.139759         3.8030 
 222   0.0000       0.140474         3.8225 
 223   0.0000       0.143986         3.9180 
 224   0.0000       0.147432         4.0118 
 225   0.0000       0.148661         4.0453 
 226   0.0000       0.150240         4.0882 
 227   0.0000       0.151654         4.1267 
 228   0.0000       0.151961         4.1351 
 229   0.0000       0.153320         4.1720 
 230   0.0000       0.155112         4.2208 
 231   0.0000       0.156144         4.2489 
 232   0.0000       0.158755         4.3200 
 233   0.0000       0.160626         4.3708 
 234   0.0000       0.162265         4.4154 
 235   0.0000       0.163511         4.4494 
 236   0.0000       0.164799         4.4844 
 237   0.0000       0.165360         4.4997 
 238   0.0000       0.167189         4.5494 
 239   0.0000       0.169932         4.6241 
 240   0.0000       0.171058         4.6547 
 241   0.0000       0.172327         4.6893 
 242   0.0000       0.174010         4.7350 
 243   0.0000       0.175204         4.7675 
 244   0.0000       0.176029         4.7900 
 245   0.0000       0.177949         4.8422 
 246   0.0000       0.178461         4.8562 
 247   0.0000       0.179644         4.8884 
 248   0.0000       0.180995         4.9251 
 249   0.0000       0.183079         4.9818 
 250   0.0000       0.184006         5.0071 
 251   0.0000       0.186635         5.0786 
 252   0.0000       0.188519         5.1299 
 253   0.0000       0.189204         5.1485 
 254   0.0000       0.190777         5.1913 
 255   0.0000       0.195390         5.3168 
 256   0.0000       0.195766         5.3271 
 257   0.0000       0.196634         5.3507 
 258   0.0000       0.197862         5.3841 
 259   0.0000       0.198122         5.3912 
 260   0.0000       0.200118         5.4455 
 261   0.0000       0.201574         5.4851 
 262   0.0000       0.203053         5.5254 
 263   0.0000       0.206364         5.6154 
 264   0.0000       0.207881         5.6567 
 265   0.0000       0.208473         5.6728 
 266   0.0000       0.210267         5.7216 
 267   0.0000       0.211500         5.7552 
 268   0.0000       0.213045         5.7972 
 269   0.0000       0.216244         5.8843 
 270   0.0000       0.218290         5.9400 
 271   0.0000       0.219266         5.9665 
 272   0.0000       0.220467         5.9992 
 273   0.0000       0.222339         6.0501 
 274   0.0000       0.223138         6.0719 
 275   0.0000       0.224745         6.1156 
 276   0.0000       0.225113         6.1256 
 277   0.0000       0.227542         6.1917 
 278   0.0000       0.229750         6.2518 
 279   0.0000       0.230889         6.2828 
 280   0.0000       0.232206         6.3187 
 281   0.0000       0.233624         6.3572 
 282   0.0000       0.234648         6.3851 
 283   0.0000       0.235969         6.4210 
 284   0.0000       0.237792         6.4706 
 285   0.0000       0.239283         6.5112 
 286   0.0000       0.241931         6.5833 
 287   0.0000       0.242986         6.6120 
 288   0.0000       0.244465         6.6522 
 289   0.0000       0.245549         6.6817 
 290   0.0000       0.247495         6.7347 
 291   0.0000       0.250027         6.8036 
 292   0.0000       0.254605         6.9282 
 293   0.0000       0.255404         6.9499 
 294   0.0000       0.255842         6.9618 
 295   0.0000       0.257015         6.9937 
 296   0.0000       0.259182         7.0527 
 297   0.0000       0.260742         7.0952 
 298   0.0000       0.263275         7.1641 
 299   0.0000       0.264603         7.2002 
 300   0.0000       0.266771         7.2592 
 301   0.0000       0.268181         7.2976 
 302   0.0000       0.269833         7.3425 
 303   0.0000       0.270345         7.3564 
 304   0.0000       0.272278         7.4091 
 305   0.0000       0.273808         7.4507 
 306   0.0000       0.275906         7.5078 
 307   0.0000       0.276388         7.5209 
 308   0.0000       0.278290         7.5727 
 309   0.0000       0.280505         7.6329 
 310   0.0000       0.283179         7.7057 
 311   0.0000       0.284666         7.7462 
 312   0.0000       0.287901         7.8342 
 313   0.0000       0.289853         7.8873 
 314   0.0000       0.290736         7.9113 
 315   0.0000       0.294499         8.0137 
 316   0.0000       0.295008         8.0276 
 317   0.0000       0.296688         8.0733 
 318   0.0000       0.298695         8.1279 
 319   0.0000       0.299903         8.1608 
 320   0.0000       0.303058         8.2466 
 321   0.0000       0.304744         8.2925 
 322   0.0000       0.306536         8.3413 
 323   0.0000       0.310067         8.4374 
 324   0.0000       0.311287         8.4705 
 325   0.0000       0.313310         8.5256 
 326   0.0000       0.318264         8.6604 
 327   0.0000       0.319798         8.7021 
 328   0.0000       0.323390         8.7999 
 329   0.0000       0.324182         8.8215 
 330   0.0000       0.326304         8.8792 
 331   0.0000       0.330129         8.9833 
 332   0.0000       0.330836         9.0025 
 333   0.0000       0.335970         9.1422 
 334   0.0000       0.337880         9.1942 
 335   0.0000       0.338715         9.2169 
 336   0.0000       0.340658         9.2698 
 337   0.0000       0.343293         9.3415 
 338   0.0000       0.344748         9.3811 
 339   0.0000       0.345287         9.3957 
 340   0.0000       0.347357         9.4521 
 341   0.0000       0.350189         9.5291 
 342   0.0000       0.352994         9.6055 
 343   0.0000       0.357716         9.7339 
 344   0.0000       0.360922         9.8212 
 345   0.0000       0.362361         9.8603 
 346   0.0000       0.365392         9.9428 
 347   0.0000       0.367873        10.0103 
 348   0.0000       0.371778        10.1166 
 349   0.0000       0.375381        10.2146 
 350   0.0000       0.375961        10.2304 
 351   0.0000       0.378685        10.3046 
 352   0.0000       0.383698        10.4410 
 353   0.0000       0.384739        10.4693 
 354   0.0000       0.387404        10.5418 
 355   0.0000       0.388487        10.5713 
 356   0.0000       0.391760        10.6603 
 357   0.0000       0.393969        10.7204 
 358   0.0000       0.396663        10.7938 
 359   0.0000       0.399163        10.8618 
 360   0.0000       0.400724        10.9043 
 361   0.0000       0.406129        11.0513 
 362   0.0000       0.408272        11.1097 
 363   0.0000       0.411838        11.2067 
 364   0.0000       0.413881        11.2623 
 365   0.0000       0.416617        11.3367 
 366   0.0000       0.418133        11.3780 
 367   0.0000       0.421835        11.4787 
 368   0.0000       0.424689        11.5564 
 369   0.0000       0.426305        11.6003 
 370   0.0000       0.427861        11.6427 
 371   0.0000       0.430656        11.7187 
 372   0.0000       0.431709        11.7474 
 373   0.0000       0.433479        11.7956 
 374   0.0000       0.435645        11.8545 
 375   0.0000       0.436064        11.8659 
 376   0.0000       0.439239        11.9523 
 377   0.0000       0.446043        12.1375 
 378   0.0000       0.447454        12.1758 
 379   0.0000       0.449646        12.2355 
 380   0.0000       0.450894        12.2695 
 381   0.0000       0.454237        12.3604 
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 1269   0.0000       2.660502        72.3960 
 1270   0.0000       2.665821        72.5407 
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 1306   0.0000       2.921049        79.4858 
 1307   0.0000       2.955574        80.4253 
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 1566   0.0000       3.990500       108.5870 
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 1577   0.0000       4.015753       109.2742 
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 1684   0.0000       4.299780       117.0030 
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 1696   0.0000       4.348761       118.3358 
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 1703   0.0000       4.372047       118.9694 
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 1705   0.0000       4.387255       119.3833 
 1706   0.0000       4.392193       119.5176 
 1707   0.0000       4.393213       119.5454 
 1708   0.0000       4.397229       119.6547 
 1709   0.0000       4.405536       119.8807 
 1710   0.0000       4.408653       119.9655 
 1711   0.0000       4.416343       120.1748 
 1712   0.0000       4.418666       120.2380 
 1713   0.0000       4.424125       120.3866 
 1714   0.0000       4.429351       120.5288 
 1715   0.0000       4.433503       120.6418 
 1716   0.0000       4.437735       120.7569 
 1717   0.0000       4.441230       120.8520 
 1718   0.0000       4.444371       120.9375 
 1719   0.0000       4.449102       121.0662 
 1720   0.0000       4.457161       121.2855 
 1721   0.0000       4.458641       121.3258 
 1722   0.0000       4.466509       121.5399 
 1723   0.0000       4.475033       121.7718 
 1724   0.0000       4.483130       121.9922 
 1725   0.0000       4.485520       122.0572 
 1726   0.0000       4.493740       122.2809 
 1727   0.0000       4.504397       122.5709 
 1728   0.0000       4.506210       122.6202 
 1729   0.0000       4.516075       122.8886 
 1730   0.0000       4.523589       123.0931 
 1731   0.0000       4.528093       123.2157 
 1732   0.0000       4.536335       123.4399 
 1733   0.0000       4.542289       123.6020 
 1734   0.0000       4.546535       123.7175 
 1735   0.0000       4.556591       123.9911 
 1736   0.0000       4.558680       124.0480 
 1737   0.0000       4.563674       124.1839 
 1738   0.0000       4.571469       124.3960 
 1739   0.0000       4.574025       124.4655 
 1740   0.0000       4.579051       124.6023 
 1741   0.0000       4.585808       124.7862 
 1742   0.0000       4.593573       124.9975 
 1743   0.0000       4.601394       125.2103 
 1744   0.0000       4.604109       125.2842 
 1745   0.0000       4.609736       125.4373 
 1746   0.0000       4.610743       125.4647 
 1747   0.0000       4.616997       125.6349 
 1748   0.0000       4.621122       125.7471 
 1749   0.0000       4.624795       125.8471 
 1750   0.0000       4.632609       126.0597 
 1751   0.0000       4.635853       126.1480 
 1752   0.0000       4.640596       126.2770 
 1753   0.0000       4.648128       126.4820 
 1754   0.0000       4.649478       126.5187 
 1755   0.0000       4.655085       126.6713 
 1756   0.0000       4.657787       126.7448 
 1757   0.0000       4.662043       126.8606 
 1758   0.0000       4.668720       127.0423 
 1759   0.0000       4.673169       127.1634 
 1760   0.0000       4.676738       127.2605 
 1761   0.0000       4.681734       127.3964 
 1762   0.0000       4.686169       127.5171 
 1763   0.0000       4.690575       127.6370 
 1764   0.0000       4.691266       127.6558 
 1765   0.0000       4.695425       127.7690 
 1766   0.0000       4.700819       127.9158 
 1767   0.0000       4.703759       127.9958 
 1768   0.0000       4.704943       128.0280 
 1769   0.0000       4.711633       128.2101 
 1770   0.0000       4.716832       128.3515 
 1771   0.0000       4.719651       128.4282 
 1772   0.0000       4.724618       128.5634 
 1773   0.0000       4.727192       128.6334 
 1774   0.0000       4.732017       128.7647 
 1775   0.0000       4.734146       128.8227 
 1776   0.0000       4.739277       128.9623 
 1777   0.0000       4.742011       129.0367 
 1778   0.0000       4.743150       129.0677 
 1779   0.0000       4.748416       129.2110 
 1780   0.0000       4.749971       129.2533 
 1781   0.0000       4.752550       129.3234 
 1782   0.0000       4.757479       129.4576 
 1783   0.0000       4.759388       129.5095 
 1784   0.0000       4.761555       129.5685 
 1785   0.0000       4.764250       129.6418 
 1786   0.0000       4.765298       129.6703 
 1787   0.0000       4.770033       129.7992 
 1788   0.0000       4.772816       129.8749 
 1789   0.0000       4.778930       130.0413 
 1790   0.0000       4.781568       130.1131 
 1791   0.0000       4.783548       130.1670 
 1792   0.0000       4.787906       130.2856 
 1793   0.0000       4.790423       130.3540 
 1794   0.0000       4.793855       130.4474 
 1795   0.0000       4.795109       130.4816 
 1796   0.0000       4.797404       130.5440 
 1797   0.0000       4.798773       130.5813 
 1798   0.0000       4.801586       130.6578 
 1799   0.0000       4.804695       130.7424 
 1800   0.0000       4.806927       130.8031 
 1801   0.0000       4.813479       130.9814 
 1802   0.0000       4.815526       131.0371 
 1803   0.0000       4.817653       131.0950 
 1804   0.0000       4.820058       131.1604 
 1805   0.0000       4.822232       131.2196 
 1806   0.0000       4.826360       131.3319 
 1807   0.0000       4.829489       131.4171 
 1808   0.0000       4.833440       131.5246 
 1809   0.0000       4.833989       131.5395 
 1810   0.0000       4.842051       131.7589 
 1811   0.0000       4.843375       131.7949 
 1812   0.0000       4.844742       131.8321 
 1813   0.0000       4.856096       132.1411 
 1814   0.0000       4.857249       132.1725 
 1815   0.0000       4.858832       132.2155 
 1816   0.0000       4.862359       132.3115 
 1817   0.0000       4.863222       132.3350 
 1818   0.0000       4.867930       132.4631 
 1819   0.0000       4.872042       132.5750 
 1820   0.0000       4.873579       132.6168 
 1821   0.0000       4.876767       132.7036 
 1822   0.0000       4.879020       132.7649 
 1823   0.0000       4.884987       132.9273 
 1824   0.0000       4.887943       133.0077 
 1825   0.0000       4.891921       133.1159 
 1826   0.0000       4.894361       133.1823 
 1827   0.0000       4.896662       133.2450 
 1828   0.0000       4.899234       133.3149 
 1829   0.0000       4.902321       133.3989 
 1830   0.0000       4.903837       133.4402 
 1831   0.0000       4.906651       133.5168 
 1832   0.0000       4.910614       133.6246 
 1833   0.0000       4.914052       133.7181 
 1834   0.0000       4.916674       133.7895 
 1835   0.0000       4.920851       133.9032 
 1836   0.0000       4.923627       133.9787 
 1837   0.0000       4.924409       134.0000 
 1838   0.0000       4.930205       134.1577 
 1839   0.0000       4.931871       134.2030 
 1840   0.0000       4.936241       134.3219 
 1841   0.0000       4.940674       134.4426 
 1842   0.0000       4.941009       134.4517 
 1843   0.0000       4.945133       134.5639 
 1844   0.0000       4.951595       134.7398 
 1845   0.0000       4.953624       134.7950 
 1846   0.0000       4.960025       134.9691 
 1847   0.0000       4.962134       135.0265 
 1848   0.0000       4.964958       135.1034 
 1849   0.0000       4.968485       135.1994 
 1850   0.0000       4.970178       135.2454 
 1851   0.0000       4.978274       135.4657 
 1852   0.0000       4.980102       135.5155 
 1853   0.0000       4.982529       135.5815 
 1854   0.0000       4.986462       135.6885 
 1855   0.0000       4.987814       135.7253 
 1856   0.0000       4.990423       135.7963 
 1857   0.0000       4.991864       135.8355 
 1858   0.0000       5.000478       136.0699 
 1859   0.0000       5.007159       136.2517 
 1860   0.0000       5.010217       136.3349 
 1861   0.0000       5.013433       136.4225 
 1862   0.0000       5.016761       136.5130 
 1863   0.0000       5.018698       136.5657 
 1864   0.0000       5.026130       136.7679 
 1865   0.0000       5.027723       136.8113 
 1866   0.0000       5.029593       136.8622 
 1867   0.0000       5.035526       137.0236 
 1868   0.0000       5.036519       137.0507 
 1869   0.0000       5.041794       137.1942 
 1870   0.0000       5.046265       137.3158 
 1871   0.0000       5.049714       137.4097 
 1872   0.0000       5.053863       137.5226 
 1873   0.0000       5.057239       137.6145 
 1874   0.0000       5.061111       137.7198 
 1875   0.0000       5.066670       137.8711 
 1876   0.0000       5.073939       138.0689 
 1877   0.0000       5.075829       138.1203 
 1878   0.0000       5.082791       138.3098 
 1879   0.0000       5.084467       138.3554 
 1880   0.0000       5.085888       138.3940 
 1881   0.0000       5.089824       138.5012 
 1882   0.0000       5.092845       138.5834 
 1883   0.0000       5.094414       138.6261 
 1884   0.0000       5.096706       138.6884 
 1885   0.0000       5.107513       138.9825 
 1886   0.0000       5.111355       139.0870 
 1887   0.0000       5.115263       139.1934 
 1888   0.0000       5.116266       139.2207 
 1889   0.0000       5.120712       139.3417 
 1890   0.0000       5.125908       139.4831 
 1891   0.0000       5.129837       139.5900 
 1892   0.0000       5.135917       139.7554 
 1893   0.0000       5.141523       139.9080 
 1894   0.0000       5.144986       140.0022 
 1895   0.0000       5.146542       140.0445 
 1896   0.0000       5.156187       140.3070 
 1897   0.0000       5.163865       140.5159 
 1898   0.0000       5.169140       140.6594 
 1899   0.0000       5.173873       140.7882 
 1900   0.0000       5.178051       140.9019 
 1901   0.0000       5.184484       141.0770 
 1902   0.0000       5.187573       141.1610 
 1903   0.0000       5.191501       141.2679 
 1904   0.0000       5.194033       141.3368 
 1905   0.0000       5.198692       141.4636 
 1906   0.0000       5.201745       141.5467 
 1907   0.0000       5.210756       141.7919 
 1908   0.0000       5.214369       141.8902 
 1909   0.0000       5.229376       142.2986 
 1910   0.0000       5.233498       142.4107 
 1911   0.0000       5.245585       142.7396 
 1912   0.0000       5.253082       142.9436 
 1913   0.0000       5.257111       143.0533 
 1914   0.0000       5.270290       143.4119 
 1915   0.0000       5.271760       143.4519 
 1916   0.0000       5.275466       143.5527 
 1917   0.0000       5.284010       143.7852 
 1918   0.0000       5.290242       143.9548 
 1919   0.0000       5.295418       144.0956 
 1920   0.0000       5.302405       144.2858 
 1921   0.0000       5.309970       144.4916 
 1922   0.0000       5.315655       144.6463 
 1923   0.0000       5.334191       145.1507 
 1924   0.0000       5.341223       145.3421 
 1925   0.0000       5.348385       145.5369 
 1926   0.0000       5.353584       145.6784 
 1927   0.0000       5.361600       145.8965 
 1928   0.0000       5.373558       146.2219 
 1929   0.0000       5.376154       146.2926 
 1930   0.0000       5.379039       146.3711 
 1931   0.0000       5.382583       146.4675 
 1932   0.0000       5.386550       146.5755 
 1933   0.0000       5.391528       146.7109 
 1934   0.0000       5.395224       146.8115 
 1935   0.0000       5.399052       146.9157 
 1936   0.0000       5.407419       147.1433 
 1937   0.0000       5.414997       147.3496 
 1938   0.0000       5.425170       147.6264 
 1939   0.0000       5.431156       147.7893 
 1940   0.0000       5.438695       147.9944 
 1941   0.0000       5.449322       148.2836 
 1942   0.0000       5.468806       148.8138 
 1943   0.0000       5.475016       148.9828 
 1944   0.0000       5.481282       149.1533 
 1945   0.0000       5.493944       149.4978 
 1946   0.0000       5.512254       149.9961 
 1947   0.0000       5.515972       150.0972 
 1948   0.0000       5.527293       150.4053 
 1949   0.0000       5.553603       151.1212 
 1950   0.0000       5.556231       151.1927 
 1951   0.0000       5.558256       151.2478 
 1952   0.0000       5.583556       151.9363 
 1953   0.0000       5.588325       152.0661 
 1954   0.0000       5.596614       152.2916 
 1955   0.0000       5.621377       152.9655 
 1956   0.0000       5.628967       153.1720 
 1957   0.0000       5.640556       153.4873 
 1958   0.0000       5.646258       153.6425 
 1959   0.0000       5.651801       153.7933 
 1960   0.0000       5.655846       153.9034 
 1961   0.0000       5.660387       154.0270 
 1962   0.0000       5.674631       154.4146 
 1963   0.0000       5.685394       154.7074 
 1964   0.0000       5.691421       154.8714 
 1965   0.0000       5.696419       155.0074 
 1966   0.0000       5.706858       155.2915 
 1967   0.0000       5.709971       155.3762 
 1968   0.0000       5.721454       155.6887 
 1969   0.0000       5.724712       155.7773 
 1970   0.0000       5.738879       156.1628 
 1971   0.0000       5.739641       156.1836 
 1972   0.0000       5.743398       156.2858 
 1973   0.0000       5.747381       156.3942 
 1974   0.0000       5.766290       156.9087 
 1975   0.0000       5.771420       157.0483 
 1976   0.0000       5.779483       157.2677 
 1977   0.0000       5.787584       157.4882 
 1978   0.0000       5.789712       157.5461 
 1979   0.0000       5.798342       157.7809 
 1980   0.0000       5.824793       158.5007 
 1981   0.0000       5.839694       158.9062 
 1982   0.0000       5.846738       159.0978 
 1983   0.0000       5.859539       159.4462 
 1984   0.0000       5.865510       159.6086 
 1985   0.0000       5.875348       159.8763 
 1986   0.0000       5.890287       160.2829 
 1987   0.0000       5.906227       160.7166 
 1988   0.0000       5.916676       161.0009 
 1989   0.0000       5.920914       161.1163 
 1990   0.0000       5.933119       161.4484 
 1991   0.0000       5.942998       161.7172 
 1992   0.0000       5.944618       161.7613 
 1993   0.0000       5.961386       162.2176 
 1994   0.0000       5.965127       162.3194 
 1995   0.0000       5.973829       162.5561 
 1996   0.0000       5.978325       162.6785 
 1997   0.0000       5.984965       162.8592 
 1998   0.0000       5.987448       162.9267 
 1999   0.0000       5.997703       163.2058 
 2000   0.0000       6.003553       163.3650 
 2001   0.0000       6.007633       163.4760 
 2002   0.0000       6.013281       163.6297 
 2003   0.0000       6.017985       163.7577 
 2004   0.0000       6.023730       163.9140 
 2005   0.0000       6.034758       164.2141 
 2006   0.0000       6.035390       164.2313 
 2007   0.0000       6.039676       164.3479 
 2008   0.0000       6.039971       164.3560 
 2009   0.0000       6.046174       164.5248 
 2010   0.0000       6.047443       164.5593 
 2011   0.0000       6.051432       164.6678 
 2012   0.0000       6.053490       164.7238 
 2013   0.0000       6.056581       164.8079 
 2014   0.0000       6.058470       164.8594 
 2015   0.0000       6.061082       164.9304 
 2016   0.0000       6.065081       165.0392 
 2017   0.0000       6.068528       165.1330 
 2018   0.0000       6.078490       165.4041 
 2019   0.0000       6.084467       165.5668 
 2020   0.0000       6.086085       165.6108 
 2021   0.0000       6.093119       165.8022 
 2022   0.0000       6.093794       165.8206 
 2023   0.0000       6.102042       166.0450 
 2024   0.0000       6.103997       166.0982 
 2025   0.0000       6.107682       166.1985 
 2026   0.0000       6.110461       166.2741 
 2027   0.0000       6.114342       166.3797 
 2028   0.0000       6.117809       166.4741 
 2029   0.0000       6.125158       166.6740 
 2030   0.0000       6.129363       166.7884 
 2031   0.0000       6.142243       167.1389 
 2032   0.0000       6.144048       167.1880 
 2033   0.0000       6.152985       167.4312 
 2034   0.0000       6.155570       167.5016 
 2035   0.0000       6.161384       167.6598 
 2036   0.0000       6.164866       167.7545 
 2037   0.0000       6.167144       167.8165 
 2038   0.0000       6.172142       167.9525 
 2039   0.0000       6.174573       168.0187 
 2040   0.0000       6.178710       168.1312 
 2041   0.0000       6.191146       168.4697 
 2042   0.0000       6.199110       168.6864 
 2043   0.0000       6.204737       168.8395 
 2044   0.0000       6.213065       169.0661 
 2045   0.0000       6.215895       169.1431 
 2046   0.0000       6.220636       169.2721 
 2047   0.0000       6.223134       169.3401 
 2048   0.0000       6.231756       169.5747 
 2049   0.0000       6.243550       169.8956 
 2050   0.0000       6.257281       170.2693 
 2051   0.0000       6.263882       170.4489 
 2052   0.0000       6.274775       170.7453 
 2053   0.0000       6.284336       171.0055 
 2054   0.0000       6.289209       171.1381 
 2055   0.0000       6.289718       171.1519 
 2056   0.0000       6.294806       171.2904 
 2057   0.0000       6.302723       171.5058 
 2058   0.0000       6.308114       171.6525 
 2059   0.0000       6.312157       171.7625 
 2060   0.0000       6.318500       171.9351 
 2061   0.0000       6.325448       172.1242 
 2062   0.0000       6.326921       172.1643 
 2063   0.0000       6.336032       172.4122 
 2064   0.0000       6.347024       172.7113 
 2065   0.0000       6.350456       172.8047 
 2066   0.0000       6.354672       172.9194 
 2067   0.0000       6.361408       173.1027 
 2068   0.0000       6.364825       173.1957 
 2069   0.0000       6.367684       173.2735 
 2070   0.0000       6.370750       173.3569 
 2071   0.0000       6.382045       173.6643 
 2072   0.0000       6.399307       174.1340 
 2073   0.0000       6.418257       174.6497 
 2074   0.0000       6.431408       175.0075 
 2075   0.0000       6.441040       175.2696 
 2076   0.0000       6.445370       175.3874 
 2077   0.0000       6.457450       175.7161 
 2078   0.0000       6.470753       176.0781 
 2079   0.0000       6.477937       176.2736 
 2080   0.0000       6.490082       176.6041 
 2081   0.0000       6.492053       176.6578 
 2082   0.0000       6.495402       176.7489 
 2083   0.0000       6.498794       176.8412 
 2084   0.0000       6.502250       176.9352 
 2085   0.0000       6.513884       177.2518 
 2086   0.0000       6.517736       177.3566 
 2087   0.0000       6.527992       177.6357 
 2088   0.0000       6.538460       177.9205 
 2089   0.0000       6.542784       178.0382 
 2090   0.0000       6.544551       178.0863 
 2091   0.0000       6.549053       178.2088 
 2092   0.0000       6.549729       178.2272 
 2093   0.0000       6.556866       178.4214 
 2094   0.0000       6.558357       178.4620 
 2095   0.0000       6.561335       178.5430 
 2096   0.0000       6.562191       178.5663 
 2097   0.0000       6.566569       178.6854 
 2098   0.0000       6.575116       178.9180 
 2099   0.0000       6.576752       178.9625 
 2100   0.0000       6.578879       179.0204 
 2101   0.0000       6.581857       179.1014 
 2102   0.0000       6.583507       179.1463 
 2103   0.0000       6.587377       179.2516 
 2104   0.0000       6.589398       179.3066 
 2105   0.0000       6.592038       179.3785 
 2106   0.0000       6.592363       179.3873 
 2107   0.0000       6.597932       179.5388 
 2108   0.0000       6.600982       179.6219 
 2109   0.0000       6.604102       179.7068 
 2110   0.0000       6.606539       179.7731 
 2111   0.0000       6.608641       179.8303 
 2112   0.0000       6.609661       179.8580 
 2113   0.0000       6.612819       179.9439 
 2114   0.0000       6.614590       179.9922 
 2115   0.0000       6.616328       180.0394 
 2116   0.0000       6.617380       180.0681 
 2117   0.0000       6.619583       180.1280 
 2118   0.0000       6.622414       180.2051 
 2119   0.0000       6.623600       180.2373 
 2120   0.0000       6.625464       180.2880 
 2121   0.0000       6.628903       180.3816 
 2122   0.0000       6.629487       180.3975 
 2123   0.0000       6.634269       180.5276 
 2124   0.0000       6.635400       180.5584 
 2125   0.0000       6.636572       180.5903 
 2126   0.0000       6.640932       180.7089 
 2127   0.0000       6.645312       180.8281 
 2128   0.0000       6.647831       180.8967 
 2129   0.0000       6.648197       180.9066 
 2130   0.0000       6.652723       181.0298 
 2131   0.0000       6.654039       181.0656 
 2132   0.0000       6.657444       181.1583 
 2133   0.0000       6.661882       181.2790 
 2134   0.0000       6.664146       181.3406 
 2135   0.0000       6.668814       181.4676 
 2136   0.0000       6.669555       181.4878 
 2137   0.0000       6.671910       181.5519 
 2138   0.0000       6.674525       181.6231 
 2139   0.0000       6.675512       181.6499 
 2140   0.0000       6.677634       181.7077 
 2141   0.0000       6.679201       181.7503 
 2142   0.0000       6.681136       181.8029 
 2143   0.0000       6.685800       181.9299 
 2144   0.0000       6.686371       181.9454 
 2145   0.0000       6.688018       181.9902 
 2146   0.0000       6.691226       182.0775 
 2147   0.0000       6.692555       182.1137 
 2148   0.0000       6.693895       182.1501 
 2149   0.0000       6.696488       182.2207 
 2150   0.0000       6.697508       182.2485 
 2151   0.0000       6.700000       182.3163 
 2152   0.0000       6.701764       182.3643 
 2153   0.0000       6.703889       182.4221 
 2154   0.0000       6.707014       182.5071 
 2155   0.0000       6.708037       182.5350 
 2156   0.0000       6.709674       182.5795 
 2157   0.0000       6.710901       182.6129 
 2158   0.0000       6.712177       182.6476 
 2159   0.0000       6.715825       182.7469 
 2160   0.0000       6.716147       182.7557 
 2161   0.0000       6.718394       182.8168 
 2162   0.0000       6.719951       182.8592 
 2163   0.0000       6.721341       182.8970 
 2164   0.0000       6.724614       182.9861 
 2165   0.0000       6.728293       183.0861 
 2166   0.0000       6.729707       183.1247 
 2167   0.0000       6.730900       183.1571 
 2168   0.0000       6.732820       183.2093 
 2169   0.0000       6.735715       183.2881 
 2170   0.0000       6.738097       183.3529 
 2171   0.0000       6.740650       183.4224 
 2172   0.0000       6.742376       183.4694 
 2173   0.0000       6.745082       183.5430 
 2174   0.0000       6.748037       183.6234 
 2175   0.0000       6.750955       183.7028 
 2176   0.0000       6.751643       183.7216 
 2177   0.0000       6.755000       183.8129 
 2178   0.0000       6.758142       183.8984 
 2179   0.0000       6.763542       184.0453 
 2180   0.0000       6.767977       184.1660 
 2181   0.0000       6.770262       184.2282 
 2182   0.0000       6.773935       184.3282 
 2183   0.0000       6.775451       184.3694 
 2184   0.0000       6.777951       184.4374 
 2185   0.0000       6.780406       184.5042 
 2186   0.0000       6.783487       184.5881 
 2187   0.0000       6.785898       184.6537 
 2188   0.0000       6.788352       184.7204 
 2189   0.0000       6.791347       184.8019 
 2190   0.0000       6.792766       184.8406 
 2191   0.0000       6.796891       184.9528 
 2192   0.0000       6.798446       184.9951 
 2193   0.0000       6.799403       185.0212 
 2194   0.0000       6.802260       185.0989 
 2195   0.0000       6.804957       185.1723 
 2196   0.0000       6.808614       185.2718 
 2197   0.0000       6.812549       185.3789 
 2198   0.0000       6.816185       185.4778 
 2199   0.0000       6.817228       185.5062 
 2200   0.0000       6.820604       185.5981 
 2201   0.0000       6.821516       185.6229 
 2202   0.0000       6.823566       185.6787 
 2203   0.0000       6.826660       185.7629 
 2204   0.0000       6.826965       185.7712 
 2205   0.0000       6.829082       185.8288 
 2206   0.0000       6.832924       185.9333 
 2207   0.0000       6.836235       186.0234 
 2208   0.0000       6.838324       186.0802 
 2209   0.0000       6.841281       186.1607 
 2210   0.0000       6.843977       186.2341 
 2211   0.0000       6.846593       186.3053 
 2212   0.0000       6.848516       186.3576 
 2213   0.0000       6.849507       186.3846 
 2214   0.0000       6.851770       186.4461 
 2215   0.0000       6.856643       186.5787 
 2216   0.0000       6.859224       186.6490 
 2217   0.0000       6.863136       186.7554 
 2218   0.0000       6.866839       186.8562 
 2219   0.0000       6.869424       186.9265 
 2220   0.0000       6.870664       186.9603 
 2221   0.0000       6.873583       187.0397 
 2222   0.0000       6.877075       187.1347 
 2223   0.0000       6.880704       187.2335 
 2224   0.0000       6.883229       187.3022 
 2225   0.0000       6.888462       187.4446 
 2226   0.0000       6.895500       187.6361 
 2227   0.0000       6.896994       187.6767 
 2228   0.0000       6.898921       187.7292 
 2229   0.0000       6.902063       187.8147 
 2230   0.0000       6.903535       187.8547 
 2231   0.0000       6.906773       187.9428 
 2232   0.0000       6.910251       188.0375 
 2233   0.0000       6.913470       188.1251 
 2234   0.0000       6.918475       188.2613 
 2235   0.0000       6.919964       188.3018 
 2236   0.0000       6.920600       188.3191 
 2237   0.0000       6.922653       188.3750 
 2238   0.0000       6.928544       188.5353 
 2239   0.0000       6.931260       188.6092 
 2240   0.0000       6.932702       188.6484 
 2241   0.0000       6.935373       188.7211 
 2242   0.0000       6.940941       188.8726 
 2243   0.0000       6.942482       188.9146 
 2244   0.0000       6.945288       188.9909 
 2245   0.0000       6.950988       189.1460 
 2246   0.0000       6.958336       189.3460 
 2247   0.0000       6.962269       189.4530 
 2248   0.0000       6.973640       189.7624 
 2249   0.0000       6.976893       189.8509 
 2250   0.0000       6.983044       190.0183 
 2251   0.0000       6.988699       190.1722 
 2252   0.0000       6.990372       190.2177 
 2253   0.0000       6.992372       190.2721 
 2254   0.0000       6.998311       190.4337 
 2255   0.0000       7.015881       190.9118 
 2256   0.0000       7.022403       191.0893 
 2257   0.0000       7.024689       191.1515 
 2258   0.0000       7.026996       191.2143 
 2259   0.0000       7.028279       191.2492 
 2260   0.0000       7.035965       191.4583 
 2261   0.0000       7.042139       191.6263 
 2262   0.0000       7.051972       191.8939 
 2263   0.0000       7.055379       191.9866 
 2264   0.0000       7.067274       192.3103 
 2265   0.0000       7.073241       192.4727 
 2266   0.0000       7.083236       192.7447 
 2267   0.0000       7.091113       192.9590 
 2268   0.0000       7.091941       192.9815 
 2269   0.0000       7.108075       193.4205 
 2270   0.0000       7.111721       193.5198 
 2271   0.0000       7.120406       193.7561 
 2272   0.0000       7.130326       194.0260 
 2273   0.0000       7.136954       194.2064 
 2274   0.0000       7.140088       194.2917 
 2275   0.0000       7.149220       194.5402 
 2276   0.0000       7.152780       194.6370 
 2277   0.0000       7.162079       194.8901 
 2278   0.0000       7.169415       195.0897 
 2279   0.0000       7.174414       195.2257 
 2280   0.0000       7.189907       195.6473 
 2281   0.0000       7.197261       195.8474 
 2282   0.0000       7.212195       196.2538 
 2283   0.0000       7.218738       196.4319 
 2284   0.0000       7.222350       196.5301 
 2285   0.0000       7.229157       196.7154 
 2286   0.0000       7.231506       196.7793 
 2287   0.0000       7.241684       197.0562 
 2288   0.0000       7.250606       197.2990 
 2289   0.0000       7.260003       197.5547 
 2290   0.0000       7.277805       198.0392 
 2291   0.0000       7.284677       198.2261 
 2292   0.0000       7.289275       198.3512 
 2293   0.0000       7.297439       198.5734 
 2294   0.0000       7.302206       198.7031 
 2295   0.0000       7.304534       198.7665 
 2296   0.0000       7.312913       198.9945 
 2297   0.0000       7.315987       199.0781 
 2298   0.0000       7.318393       199.1436 
 2299   0.0000       7.325217       199.3293 
 2300   0.0000       7.336500       199.6363 
 2301   0.0000       7.342210       199.7917 
 2302   0.0000       7.346163       199.8993 
 2303   0.0000       7.347702       199.9411 
 2304   0.0000       7.352379       200.0684 
 2305   0.0000       7.354807       200.1345 
 2306   0.0000       7.364885       200.4087 
 2307   0.0000       7.367280       200.4739 
 2308   0.0000       7.372520       200.6165 
 2309   0.0000       7.379218       200.7987 
 2310   0.0000       7.379980       200.8195 
 2311   0.0000       7.383704       200.9208 
 2312   0.0000       7.388743       201.0579 
 2313   0.0000       7.396591       201.2715 
 2314   0.0000       7.403853       201.4691 
 2315   0.0000       7.404591       201.4892 
 2316   0.0000       7.410147       201.6404 
 2317   0.0000       7.415525       201.7867 
 2318   0.0000       7.417549       201.8418 
 2319   0.0000       7.421007       201.9359 
 2320   0.0000       7.426875       202.0955 
 2321   0.0000       7.427466       202.1116 
 2322   0.0000       7.429277       202.1609 
 2323   0.0000       7.434013       202.2898 
 2324   0.0000       7.440341       202.4620 
 2325   0.0000       7.442774       202.5282 
 2326   0.0000       7.453915       202.8313 
 2327   0.0000       7.462769       203.0723 
 2328   0.0000       7.474141       203.3817 
 2329   0.0000       7.474996       203.4050 
 2330   0.0000       7.480892       203.5654 
 2331   0.0000       7.491417       203.8518 
 2332   0.0000       7.493945       203.9206 
 2333   0.0000       7.498554       204.0460 
 2334   0.0000       7.503173       204.1717 
 2335   0.0000       7.511616       204.4015 
 2336   0.0000       7.514274       204.4738 
 2337   0.0000       7.537474       205.1051 
 2338   0.0000       7.541152       205.2052 
 2339   0.0000       7.548824       205.4139 
 2340   0.0000       7.560097       205.7207 
 2341   0.0000       7.564599       205.8432 
 2342   0.0000       7.569134       205.9666 
 2343   0.0000       7.583748       206.3643 
 2344   0.0000       7.609020       207.0520 
 2345   0.0000       7.612105       207.1359 
 2346   0.0000       7.622475       207.4181 
 2347   0.0000       7.659915       208.4369 
 2348   0.0000       7.671402       208.7495 
 2349   0.0000       7.687103       209.1767 
 2350   0.0000       7.713735       209.9014 
 2351   0.0000       7.765731       211.3163 
 2352   0.0000       8.001389       217.7289 
 2353   0.0000       8.049699       219.0434 
 2354   0.0000       8.074230       219.7110 
 2355   0.0000       8.091070       220.1692 
 2356   0.0000       8.093392       220.2324 
 2357   0.0000       8.114089       220.7956 
 2358   0.0000       8.114795       220.8148 
 2359   0.0000       8.126878       221.1436 
 2360   0.0000       8.136855       221.4151 
 2361   0.0000       8.140570       221.5162 
 2362   0.0000       8.143145       221.5862 
 2363   0.0000       8.177234       222.5139 
 2364   0.0000       8.183002       222.6708 
 2365   0.0000       8.195400       223.0082 
 2366   0.0000       8.206716       223.3161 
 2367   0.0000       8.224366       223.7964 
 2368   0.0000       8.235449       224.0980 
 2369   0.0000       8.244777       224.3518 
 2370   0.0000       8.256069       224.6590 
 2371   0.0000       8.265147       224.9061 
 2372   0.0000       8.268544       224.9985 
 2373   0.0000       8.309196       226.1047 
 2374   0.0000       8.358004       227.4328 
 2375   0.0000       8.406925       228.7640 
 2376   0.0000       8.411881       228.8989 
 2377   0.0000       8.440824       229.6865 
 2378   0.0000       8.443986       229.7725 
 2379   0.0000       8.497747       231.2355 
 2380   0.0000       8.547668       232.5939 
 2381   0.0000      12.980278       353.2113 
 2382   0.0000      13.133415       357.3784 
 2383   0.0000      13.148972       357.8017 
 2384   0.0000      13.265528       360.9734 
 2385   0.0000      13.388352       364.3156 
 2386   0.0000      13.457801       366.2054 
 2387   0.0000      13.560225       368.9925 
 2388   0.0000      13.652695       371.5087 
 2389   0.0000      13.680357       372.2615 
 2390   0.0000      13.756747       374.3401 
 2391   0.0000      13.770751       374.7212 
 2392   0.0000      13.784649       375.0994 
 2393   0.0000      13.913951       378.6178 
 2394   0.0000      14.067173       382.7872 
 2395   0.0000      14.082846       383.2137 
 2396   0.0000      14.135335       384.6420 
 2397   0.0000      14.231174       387.2499 
 2398   0.0000      14.405798       392.0017 
 2399   0.0000      14.530526       395.3957 
 2400   0.0000      14.563199       396.2848 
 2401   0.0000      14.623254       397.9190 
 2402   0.0000      14.734556       400.9477 
 2403   0.0000      14.770188       401.9173 
 2404   0.0000      14.834245       403.6603 
 2405   0.0000      15.030228       408.9933 
 2406   0.0000      15.046969       409.4488 
 2407   0.0000      15.187476       413.2722 
 2408   0.0000      15.270200       415.5233 
 2409   0.0000      15.636385       425.4877 
 2410   0.0000      15.758868       428.8206 
 2411   0.0000      16.209842       441.0922 
 2412   0.0000      17.072208       464.5584 
 2413   0.0000      17.708878       481.8831 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :    0.161116
   1 H :    0.198201
   2 H :    0.185326
   3 C :   -0.461016
   4 H :    0.129036
   5 H :    0.196568
   6 C :   -0.443235
   7 H :    0.125678
   8 H :    0.138079
   9 C :    0.187660
  10 H :    0.209292
  11 H :    0.145398
  12 O :   -0.708807
  13 H :    0.305974
  14 O :   -0.560079
  15 H :    0.211326
  16 O :   -0.506401
  17 H :    0.296441
  18 H :    0.236472
  19 O :   -0.519675
  20 H :    0.300724
  21 H :    0.214623
  22 O :   -0.560126
  23 H :    0.268271
  24 H :    0.275586
  25 O :   -0.550966
  26 H :    0.299151
  27 H :    0.209515
  28 O :   -0.583918
  29 H :    0.289341
  30 H :    0.267964
  31 O :   -0.430512
  32 H :    0.193457
  33 H :    0.229086
  34 O :   -0.757459
  35 H :    0.372975
  36 H :    0.411723
  37 O :   -0.535801
  38 H :    0.230757
  39 H :    0.296623
  40 O :   -0.637930
  41 H :    0.277874
  42 H :    0.382276
  43 O :   -0.574973
  44 H :    0.287726
  45 H :    0.275483
  46 O :   -0.478021
  47 H :    0.277697
  48 H :    0.237358
  49 O :   -0.659971
  50 H :    0.328104
  51 H :    0.339995
  52 O :   -0.632820
  53 H :    0.308799
  54 H :    0.306679
  55 O :   -0.567671
  56 H :    0.262339
  57 H :    0.311650
  58 O :   -0.505289
  59 H :    0.242716
  60 H :    0.306392
  61 O :   -0.589671
  62 H :    0.284715
  63 H :    0.270384
  64 O :   -0.523015
  65 H :    0.255565
  66 H :    0.271498
  67 O :   -0.585949
  68 H :    0.318309
  69 H :    0.293902
  70 O :   -0.550735
  71 H :    0.256443
  72 H :    0.283290
  73 O :   -0.450892
  74 H :    0.225798
  75 H :    0.227304
  76 O :   -0.606843
  77 H :    0.264600
  78 H :    0.350672
  79 O :   -0.646412
  80 H :    0.301392
  81 H :    0.330945
  82 O :   -0.616744
  83 H :    0.242694
  84 H :    0.376397
  85 O :   -0.546293
  86 H :    0.266887
  87 H :    0.247828
  88 O :   -0.646265
  89 H :    0.287570
  90 H :    0.376626
  91 O :   -0.668002
  92 H :    0.319993
  93 H :    0.335568
  94 O :   -0.505554
  95 H :    0.233156
  96 H :    0.258059
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.631619
   1 H :    0.181243
   2 H :    0.170746
   3 C :   -0.393525
   4 H :    0.131563
   5 H :    0.169230
   6 C :   -0.333923
   7 H :    0.187752
   8 H :    0.153087
   9 C :   -0.690672
  10 H :    0.155982
  11 H :    0.168252
  12 O :    0.238524
  13 H :    0.000411
  14 O :    0.379560
  15 H :   -0.073764
  16 O :    0.305486
  17 H :   -0.137413
  18 H :   -0.112354
  19 O :    0.264320
  20 H :   -0.089582
  21 H :   -0.167548
  22 O :    0.314080
  23 H :   -0.174229
  24 H :   -0.174236
  25 O :    0.258458
  26 H :   -0.144453
  27 H :   -0.119596
  28 O :    0.269197
  29 H :   -0.150164
  30 H :   -0.179919
  31 O :    0.272298
  32 H :   -0.117449
  33 H :   -0.175801
  34 O :    0.178123
  35 H :   -0.092497
  36 H :   -0.035193
  37 O :    0.282619
  38 H :   -0.173011
  39 H :   -0.074396
  40 O :    0.284849
  41 H :   -0.193857
  42 H :   -0.040893
  43 O :    0.177991
  44 H :   -0.120490
  45 H :   -0.113044
  46 O :    0.308888
  47 H :   -0.078172
  48 H :   -0.133847
  49 O :    0.235664
  50 H :   -0.073518
  51 H :   -0.075287
  52 O :    0.215763
  53 H :   -0.078604
  54 H :   -0.179732
  55 O :    0.215962
  56 H :   -0.170717
  57 H :   -0.061057
  58 O :    0.296074
  59 H :   -0.111582
  60 H :   -0.069928
  61 O :    0.141782
  62 H :   -0.168584
  63 H :   -0.040183
  64 O :    0.229686
  65 H :   -0.124364
  66 H :   -0.097840
  67 O :    0.243290
  68 H :   -0.097653
  69 H :   -0.030444
  70 O :    0.236901
  71 H :   -0.133542
  72 H :   -0.127669
  73 O :    0.412525
  74 H :   -0.156970
  75 H :   -0.174546
  76 O :    0.197581
  77 H :   -0.147933
  78 H :   -0.051539
  79 O :    0.239982
  80 H :   -0.096205
  81 H :   -0.149384
  82 O :    0.179117
  83 H :   -0.145285
  84 H :   -0.043357
  85 O :    0.297992
  86 H :   -0.132993
  87 H :   -0.266739
  88 O :    0.206276
  89 H :   -0.141618
  90 H :   -0.032537
  91 O :    0.200143
  92 H :   -0.130305
  93 H :   -0.115684
  94 O :    0.252969
  95 H :   -0.229551
  96 H :   -0.077373
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.559984  s :     2.559984
      pz      :     0.781099  p :     2.493588
      px      :     0.880339
      py      :     0.832151
      dz2     :     0.187146  d :     1.062002
      dxz     :     0.211771
      dyz     :     0.288256
      dx2y2   :     0.179411
      dxy     :     0.195418
      f0      :     0.076227  f :     0.516045
      f+1     :     0.051464
      f-1     :     0.101550
      f+2     :     0.073529
      f-2     :     0.102030
      f+3     :     0.042277
      f-3     :     0.068968
  1 H s       :     0.640145  s :     0.640145
      pz      :     0.063508  p :     0.150935
      px      :     0.047820
      py      :     0.039607
      dz2     :     0.005856  d :     0.027677
      dxz     :     0.005728
      dyz     :     0.007648
      dx2y2   :     0.004100
      dxy     :     0.004345
  2 H s       :     0.659787  s :     0.659787
      pz      :     0.034761  p :     0.141852
      px      :     0.065948
      py      :     0.041143
      dz2     :     0.002850  d :     0.027615
      dxz     :     0.007044
      dyz     :     0.001912
      dx2y2   :     0.007196
      dxy     :     0.008612
  3 C s       :     2.552129  s :     2.552129
      pz      :     0.848108  p :     2.589014
      px      :     0.861885
      py      :     0.879020
      dz2     :     0.141716  d :     0.876250
      dxz     :     0.204964
      dyz     :     0.202130
      dx2y2   :     0.163907
      dxy     :     0.163534
      f0      :     0.071638  f :     0.376132
      f+1     :     0.032597
      f-1     :     0.042171
      f+2     :     0.079030
      f-2     :     0.050505
      f+3     :     0.039933
      f-3     :     0.060257
  4 H s       :     0.663250  s :     0.663250
      pz      :     0.052829  p :     0.170896
      px      :     0.060449
      py      :     0.057618
      dz2     :     0.005889  d :     0.034290
      dxz     :     0.006379
      dyz     :     0.006952
      dx2y2   :     0.007740
      dxy     :     0.007331
  5 H s       :     0.648735  s :     0.648735
      pz      :     0.052866  p :     0.151947
      px      :     0.055970
      py      :     0.043111
      dz2     :     0.006863  d :     0.030088
      dxz     :     0.007878
      dyz     :     0.004696
      dx2y2   :     0.004545
      dxy     :     0.006107
  6 C s       :     2.571060  s :     2.571060
      pz      :     0.878731  p :     2.584361
      px      :     0.842143
      py      :     0.863487
      dz2     :     0.242672  d :     0.827147
      dxz     :     0.162751
      dyz     :     0.168217
      dx2y2   :     0.189696
      dxy     :     0.063812
      f0      :     0.079564  f :     0.351356
      f+1     :     0.066399
      f-1     :     0.061495
      f+2     :     0.060308
      f-2     :     0.042636
      f+3     :     0.023505
      f-3     :     0.017447
  7 H s       :     0.649432  s :     0.649432
      pz      :     0.033283  p :     0.137165
      px      :     0.066690
      py      :     0.037193
      dz2     :     0.002850  d :     0.025651
      dxz     :     0.007626
      dyz     :     0.000077
      dx2y2   :     0.007413
      dxy     :     0.007684
  8 H s       :     0.655102  s :     0.655102
      pz      :     0.041168  p :     0.161986
      px      :     0.045225
      py      :     0.075593
      dz2     :     0.003088  d :     0.029825
      dxz     :     0.000246
      dyz     :     0.009176
      dx2y2   :     0.008840
      dxy     :     0.008475
  9 C s       :     2.584303  s :     2.584303
      pz      :     0.832305  p :     2.536294
      px      :     0.848659
      py      :     0.855329
      dz2     :     0.295511  d :     1.071599
      dxz     :     0.217753
      dyz     :     0.225445
      dx2y2   :     0.245775
      dxy     :     0.087115
      f0      :     0.109388  f :     0.498476
      f+1     :     0.074924
      f-1     :     0.077016
      f+2     :     0.104275
      f-2     :     0.077293
      f+3     :     0.030874
      f-3     :     0.024707
 10 H s       :     0.670185  s :     0.670185
      pz      :     0.035079  p :     0.146425
      px      :     0.073009
      py      :     0.038337
      dz2     :     0.003416  d :     0.027408
      dxz     :     0.007748
      dyz     :     0.000460
      dx2y2   :     0.007888
      dxy     :     0.007896
 11 H s       :     0.659201  s :     0.659201
      pz      :     0.032921  p :     0.146609
      px      :     0.036634
      py      :     0.077054
      dz2     :     0.003287  d :     0.025938
      dxz     :     0.000271
      dyz     :     0.007018
      dx2y2   :     0.007788
      dxy     :     0.007573
 12 O s       :     3.161212  s :     3.161212
      pz      :     1.436434  p :     4.217828
      px      :     1.307591
      py      :     1.473803
      dz2     :     0.090551  d :     0.311740
      dxz     :     0.050566
      dyz     :     0.059898
      dx2y2   :     0.061740
      dxy     :     0.048985
      f0      :     0.013351  f :     0.070695
      f+1     :     0.010316
      f-1     :     0.008991
      f+2     :     0.014457
      f-2     :     0.008975
      f+3     :     0.005962
      f-3     :     0.008643
 13 H s       :     0.547253  s :     0.547253
      pz      :     0.076929  p :     0.365660
      px      :     0.176614
      py      :     0.112117
      dz2     :     0.008290  d :     0.086676
      dxz     :     0.018212
      dyz     :     0.007235
      dx2y2   :     0.026113
      dxy     :     0.026826
 14 O s       :     3.086228  s :     3.086228
      pz      :     1.362992  p :     4.142943
      px      :     1.542523
      py      :     1.237428
      dz2     :     0.098912  d :     0.317733
      dxz     :     0.052571
      dyz     :     0.075934
      dx2y2   :     0.052588
      dxy     :     0.037729
      f0      :     0.018007  f :     0.073535
      f+1     :     0.007296
      f-1     :     0.016434
      f+2     :     0.009954
      f-2     :     0.012292
      f+3     :     0.004652
      f-3     :     0.004900
 15 H s       :     0.591649  s :     0.591649
      pz      :     0.096520  p :     0.377837
      px      :     0.112016
      py      :     0.169301
      dz2     :     0.009683  d :     0.104278
      dxz     :     0.002916
      dyz     :     0.031819
      dx2y2   :     0.024507
      dxy     :     0.035354
 16 O s       :     3.168619  s :     3.168619
      pz      :     1.437838  p :     4.389951
      px      :     1.418503
      py      :     1.533610
      dz2     :     0.027355  d :     0.113388
      dxz     :     0.025980
      dyz     :     0.022073
      dx2y2   :     0.011398
      dxy     :     0.026581
      f0      :     0.003076  f :     0.022556
      f+1     :     0.005685
      f-1     :     0.005320
      f+2     :     0.001671
      f-2     :     0.002492
      f+3     :     0.001081
      f-3     :     0.003230
 17 H s       :     0.603859  s :     0.603859
      pz      :     0.105688  p :     0.432941
      px      :     0.185801
      py      :     0.141452
      dz2     :     0.007984  d :     0.100613
      dxz     :     0.024218
      dyz     :     0.009220
      dx2y2   :     0.033207
      dxy     :     0.025984
 18 H s       :     0.621798  s :     0.621798
      pz      :     0.182430  p :     0.390900
      px      :     0.092703
      py      :     0.115767
      dz2     :     0.034286  d :     0.099655
      dxz     :     0.022716
      dyz     :     0.027553
      dx2y2   :     0.008321
      dxy     :     0.006779
 19 O s       :     3.179755  s :     3.179755
      pz      :     1.475968  p :     4.436878
      px      :     1.578951
      py      :     1.381959
      dz2     :     0.020885  d :     0.101242
      dxz     :     0.021977
      dyz     :     0.021715
      dx2y2   :     0.023314
      dxy     :     0.013349
      f0      :     0.002505  f :     0.017805
      f+1     :     0.002467
      f-1     :     0.005178
      f+2     :     0.001550
      f-2     :     0.001492
      f+3     :     0.001948
      f-3     :     0.002664
 20 H s       :     0.607290  s :     0.607290
      pz      :     0.172849  p :     0.386747
      px      :     0.114821
      py      :     0.099077
      dz2     :     0.032040  d :     0.095546
      dxz     :     0.026100
      dyz     :     0.020476
      dx2y2   :     0.009172
      dxy     :     0.007757
 21 H s       :     0.634473  s :     0.634473
      pz      :     0.107714  p :     0.426748
      px      :     0.122551
      py      :     0.196483
      dz2     :     0.008304  d :     0.106327
      dxz     :     0.003342
      dyz     :     0.031799
      dx2y2   :     0.028756
      dxy     :     0.034127
 22 O s       :     3.160045  s :     3.160045
      pz      :     1.471945  p :     4.402500
      px      :     1.356082
      py      :     1.574473
      dz2     :     0.014544  d :     0.103221
      dxz     :     0.032958
      dyz     :     0.023833
      dx2y2   :     0.015825
      dxy     :     0.016062
      f0      :     0.003089  f :     0.020154
      f+1     :     0.006186
      f-1     :     0.001677
      f+2     :     0.003580
      f-2     :     0.002748
      f+3     :     0.001008
      f-3     :     0.001867
 23 H s       :     0.617067  s :     0.617067
      pz      :     0.136427  p :     0.448376
      px      :     0.166624
      py      :     0.145324
      dz2     :     0.014091  d :     0.108786
      dxz     :     0.029489
      dyz     :     0.011301
      dx2y2   :     0.027442
      dxy     :     0.026463
 24 H s       :     0.611358  s :     0.611358
      pz      :     0.207619  p :     0.457480
      px      :     0.125248
      py      :     0.124613
      dz2     :     0.033147  d :     0.105399
      dxz     :     0.023867
      dyz     :     0.025296
      dx2y2   :     0.011067
      dxy     :     0.012021
 25 O s       :     3.178294  s :     3.178294
      pz      :     1.411876  p :     4.452650
      px      :     1.487374
      py      :     1.553400
      dz2     :     0.042252  d :     0.092644
      dxz     :     0.011025
      dyz     :     0.010410
      dx2y2   :     0.006665
      dxy     :     0.022292
      f0      :     0.004900  f :     0.017954
      f+1     :     0.004060
      f-1     :     0.003493
      f+2     :     0.000823
      f-2     :     0.000210
      f+3     :     0.000853
      f-3     :     0.003615
 26 H s       :     0.621223  s :     0.621223
      pz      :     0.087064  p :     0.422701
      px      :     0.190038
      py      :     0.145598
      dz2     :     0.009543  d :     0.100529
      dxz     :     0.019536
      dyz     :     0.009711
      dx2y2   :     0.035284
      dxy     :     0.026455
 27 H s       :     0.627285  s :     0.627285
      pz      :     0.189641  p :     0.393875
      px      :     0.092837
      py      :     0.111396
      dz2     :     0.035345  d :     0.098436
      dxz     :     0.026921
      dyz     :     0.029472
      dx2y2   :     0.003306
      dxy     :     0.003393
 28 O s       :     3.174477  s :     3.174477
      pz      :     1.387393  p :     4.426190
      px      :     1.550656
      py      :     1.488142
      dz2     :     0.015582  d :     0.109786
      dxz     :     0.026885
      dyz     :     0.035145
      dx2y2   :     0.023390
      dxy     :     0.008784
      f0      :     0.002523  f :     0.020350
      f+1     :     0.004643
      f-1     :     0.001406
      f+2     :     0.004827
      f-2     :     0.003559
      f+3     :     0.001851
      f-3     :     0.001541
 29 H s       :     0.592818  s :     0.592818
      pz      :     0.159831  p :     0.459908
      px      :     0.116975
      py      :     0.183102
      dz2     :     0.022408  d :     0.097437
      dxz     :     0.014321
      dyz     :     0.021360
      dx2y2   :     0.019974
      dxy     :     0.019374
 30 H s       :     0.623913  s :     0.623913
      pz      :     0.173479  p :     0.447060
      px      :     0.162009
      py      :     0.111573
      dz2     :     0.031094  d :     0.108947
      dxz     :     0.026626
      dyz     :     0.024117
      dx2y2   :     0.014087
      dxy     :     0.013023
 31 O s       :     3.181951  s :     3.181951
      pz      :     1.338469  p :     4.432256
      px      :     1.655504
      py      :     1.438284
      dz2     :     0.032925  d :     0.092476
      dxz     :     0.007092
      dyz     :     0.019692
      dx2y2   :     0.026188
      dxy     :     0.006578
      f0      :     0.007730  f :     0.021019
      f+1     :     0.001136
      f-1     :     0.004973
      f+2     :     0.002413
      f-2     :     0.000579
      f+3     :     0.001259
      f-3     :     0.002930
 32 H s       :     0.618379  s :     0.618379
      pz      :     0.171072  p :     0.395544
      px      :     0.120471
      py      :     0.104000
      dz2     :     0.030939  d :     0.103526
      dxz     :     0.035708
      dyz     :     0.034733
      dx2y2   :     0.000942
      dxy     :     0.001205
 33 H s       :     0.616421  s :     0.616421
      pz      :     0.100820  p :     0.452667
      px      :     0.125927
      py      :     0.225920
      dz2     :     0.015092  d :     0.106713
      dxz     :     0.003563
      dyz     :     0.026440
      dx2y2   :     0.026264
      dxy     :     0.035354
 34 O s       :     3.219208  s :     3.219208
      pz      :     1.557168  p :     4.484489
      px      :     1.542924
      py      :     1.384397
      dz2     :     0.014757  d :     0.098701
      dxz     :     0.031858
      dyz     :     0.012373
      dx2y2   :     0.030747
      dxy     :     0.008966
      f0      :     0.000487  f :     0.019479
      f+1     :     0.002574
      f-1     :     0.003253
      f+2     :     0.003860
      f-2     :     0.003082
      f+3     :     0.001148
      f-3     :     0.005075
 35 H s       :     0.604610  s :     0.604610
      pz      :     0.098749  p :     0.394343
      px      :     0.092761
      py      :     0.202833
      dz2     :     0.008214  d :     0.093544
      dxz     :     0.000221
      dyz     :     0.031376
      dx2y2   :     0.024754
      dxy     :     0.028979
 36 H s       :     0.596112  s :     0.596112
      pz      :     0.132417  p :     0.348066
      px      :     0.141168
      py      :     0.074481
      dz2     :     0.023179  d :     0.091015
      dxz     :     0.023960
      dyz     :     0.011237
      dx2y2   :     0.018992
      dxy     :     0.013646
 37 O s       :     3.170722  s :     3.170722
      pz      :     1.303160  p :     4.444600
      px      :     1.642681
      py      :     1.498759
      dz2     :     0.031322  d :     0.085628
      dxz     :     0.007541
      dyz     :     0.028272
      dx2y2   :     0.013446
      dxy     :     0.005047
      f0      :     0.005881  f :     0.016431
      f+1     :     0.001763
      f-1     :     0.001883
      f+2     :     0.002347
      f-2     :     0.002552
      f+3     :     0.001055
      f-3     :     0.000951
 38 H s       :     0.634533  s :     0.634533
      pz      :     0.200141  p :     0.432793
      px      :     0.124836
      py      :     0.107816
      dz2     :     0.031537  d :     0.105685
      dxz     :     0.037156
      dyz     :     0.034868
      dx2y2   :     0.001276
      dxy     :     0.000848
 39 H s       :     0.619949  s :     0.619949
      pz      :     0.093309  p :     0.360112
      px      :     0.118439
      py      :     0.148364
      dz2     :     0.019562  d :     0.094336
      dxz     :     0.014067
      dyz     :     0.020722
      dx2y2   :     0.020214
      dxy     :     0.019770
 40 O s       :     3.170140  s :     3.170140
      pz      :     1.591787  p :     4.435755
      px      :     1.302145
      py      :     1.541823
      dz2     :     0.016942  d :     0.092089
      dxz     :     0.009925
      dyz     :     0.017642
      dx2y2   :     0.012300
      dxy     :     0.035281
      f0      :     0.001673  f :     0.017167
      f+1     :     0.002779
      f-1     :     0.002476
      f+2     :     0.000627
      f-2     :     0.002424
      f+3     :     0.001289
      f-3     :     0.005898
 41 H s       :     0.635901  s :     0.635901
      pz      :     0.132170  p :     0.447690
      px      :     0.168437
      py      :     0.147083
      dz2     :     0.015926  d :     0.110266
      dxz     :     0.025529
      dyz     :     0.013929
      dx2y2   :     0.026628
      dxy     :     0.028254
 42 H s       :     0.608765  s :     0.608765
      pz      :     0.097627  p :     0.342684
      px      :     0.127063
      py      :     0.117993
      dz2     :     0.009560  d :     0.089444
      dxz     :     0.021392
      dyz     :     0.008801
      dx2y2   :     0.022816
      dxy     :     0.026875
 43 O s       :     3.204623  s :     3.204623
      pz      :     1.541444  p :     4.524299
      px      :     1.298743
      py      :     1.684112
      dz2     :     0.009629  d :     0.077532
      dxz     :     0.036020
      dyz     :     0.007334
      dx2y2   :     0.021070
      dxy     :     0.003479
      f0      :     0.002148  f :     0.015555
      f+1     :     0.005075
      f-1     :     0.000231
      f+2     :     0.003918
      f-2     :     0.000463
      f+3     :     0.002347
      f-3     :     0.001374
 44 H s       :     0.613934  s :     0.613934
      pz      :     0.113969  p :     0.411991
      px      :     0.185309
      py      :     0.112713
      dz2     :     0.009402  d :     0.094566
      dxz     :     0.029641
      dyz     :     0.003874
      dx2y2   :     0.021609
      dxy     :     0.030039
 45 H s       :     0.624090  s :     0.624090
      pz      :     0.165832  p :     0.391046
      px      :     0.107652
      py      :     0.117562
      dz2     :     0.026003  d :     0.097907
      dxz     :     0.024088
      dyz     :     0.020390
      dx2y2   :     0.012116
      dxy     :     0.015310
 46 O s       :     3.184850  s :     3.184850
      pz      :     1.566920  p :     4.396525
      px      :     1.531690
      py      :     1.297914
      dz2     :     0.018868  d :     0.092066
      dxz     :     0.006467
      dyz     :     0.019031
      dx2y2   :     0.011048
      dxy     :     0.036652
      f0      :     0.000933  f :     0.017672
      f+1     :     0.001737
      f-1     :     0.002959
      f+2     :     0.000814
      f-2     :     0.004448
      f+3     :     0.005369
      f-3     :     0.001412
 47 H s       :     0.614899  s :     0.614899
      pz      :     0.134044  p :     0.365723
      px      :     0.124030
      py      :     0.107648
      dz2     :     0.022108  d :     0.097550
      dxz     :     0.015383
      dyz     :     0.020362
      dx2y2   :     0.018478
      dxy     :     0.021220
 48 H s       :     0.635584  s :     0.635584
      pz      :     0.114237  p :     0.393149
      px      :     0.137761
      py      :     0.141151
      dz2     :     0.008487  d :     0.105114
      dxz     :     0.009251
      dyz     :     0.027489
      dx2y2   :     0.029758
      dxy     :     0.030129
 49 O s       :     3.206179  s :     3.206179
      pz      :     1.353287  p :     4.461326
      px      :     1.639309
      py      :     1.468731
      dz2     :     0.031707  d :     0.079167
      dxz     :     0.005117
      dyz     :     0.012010
      dx2y2   :     0.026769
      dxy     :     0.003564
      f0      :     0.007484  f :     0.017664
      f+1     :     0.000649
      f-1     :     0.002822
      f+2     :     0.002733
      f-2     :     0.000178
      f+3     :     0.001247
      f-3     :     0.002552
 50 H s       :     0.611417  s :     0.611417
      pz      :     0.166370  p :     0.366207
      px      :     0.108592
      py      :     0.091245
      dz2     :     0.031612  d :     0.095894
      dxz     :     0.033875
      dyz     :     0.030006
      dx2y2   :     0.000098
      dxy     :     0.000303
 51 H s       :     0.606579  s :     0.606579
      pz      :     0.084628  p :     0.370171
      px      :     0.107361
      py      :     0.178183
      dz2     :     0.015349  d :     0.098537
      dxz     :     0.004338
      dyz     :     0.023408
      dx2y2   :     0.024299
      dxy     :     0.031143
 52 O s       :     3.187259  s :     3.187259
      pz      :     1.464148  p :     4.472721
      px      :     1.459015
      py      :     1.549559
      dz2     :     0.020435  d :     0.106765
      dxz     :     0.018182
      dyz     :     0.030279
      dx2y2   :     0.022310
      dxy     :     0.015559
      f0      :     0.002093  f :     0.017492
      f+1     :     0.002362
      f-1     :     0.003594
      f+2     :     0.003352
      f-2     :     0.001522
      f+3     :     0.001605
      f-3     :     0.002964
 53 H s       :     0.614251  s :     0.614251
      pz      :     0.091210  p :     0.366493
      px      :     0.166770
      py      :     0.108513
      dz2     :     0.013946  d :     0.097859
      dxz     :     0.022767
      dyz     :     0.006758
      dx2y2   :     0.028304
      dxy     :     0.026084
 54 H s       :     0.608384  s :     0.608384
      pz      :     0.219544  p :     0.471040
      px      :     0.101103
      py      :     0.150394
      dz2     :     0.032902  d :     0.100307
      dxz     :     0.022963
      dyz     :     0.025847
      dx2y2   :     0.008610
      dxy     :     0.009984
 55 O s       :     3.195063  s :     3.195063
      pz      :     1.643737  p :     4.500719
      px      :     1.300863
      py      :     1.556118
      dz2     :     0.010697  d :     0.071118
      dxz     :     0.008456
      dyz     :     0.006938
      dx2y2   :     0.022664
      dxy     :     0.022362
      f0      :     0.001608  f :     0.017138
      f+1     :     0.001567
      f-1     :     0.000767
      f+2     :     0.001548
      f-2     :     0.003242
      f+3     :     0.004099
      f-3     :     0.004307
 56 H s       :     0.629549  s :     0.629549
      pz      :     0.142544  p :     0.432509
      px      :     0.123844
      py      :     0.166121
      dz2     :     0.018810  d :     0.108659
      dxz     :     0.015469
      dyz     :     0.022257
      dx2y2   :     0.030628
      dxy     :     0.021495
 57 H s       :     0.610071  s :     0.610071
      pz      :     0.102851  p :     0.356402
      px      :     0.147414
      py      :     0.106137
      dz2     :     0.008579  d :     0.094584
      dxz     :     0.030095
      dyz     :     0.002749
      dx2y2   :     0.022591
      dxy     :     0.030571
 58 O s       :     3.174208  s :     3.174208
      pz      :     1.411562  p :     4.417327
      px      :     1.672502
      py      :     1.333263
      dz2     :     0.032738  d :     0.092079
      dxz     :     0.007763
      dyz     :     0.024950
      dx2y2   :     0.023378
      dxy     :     0.003250
      f0      :     0.003071  f :     0.020312
      f+1     :     0.001837
      f-1     :     0.008782
      f+2     :     0.000541
      f-2     :     0.001353
      f+3     :     0.001248
      f-3     :     0.003480
 59 H s       :     0.635089  s :     0.635089
      pz      :     0.086973  p :     0.375919
      px      :     0.116693
      py      :     0.172253
      dz2     :     0.008630  d :     0.100575
      dxz     :     0.000005
      dyz     :     0.029736
      dx2y2   :     0.025547
      dxy     :     0.036658
 60 H s       :     0.613311  s :     0.613311
      pz      :     0.169124  p :     0.359873
      px      :     0.111079
      py      :     0.079670
      dz2     :     0.034451  d :     0.096743
      dxz     :     0.029266
      dyz     :     0.022249
      dx2y2   :     0.005331
      dxy     :     0.005446
 61 O s       :     3.241708  s :     3.241708
      pz      :     1.372271  p :     4.532667
      px      :     1.464333
      py      :     1.696063
      dz2     :     0.035732  d :     0.066014
      dxz     :     0.005105
      dyz     :     0.000564
      dx2y2   :     0.017848
      dxy     :     0.006765
      f0      :     0.008440  f :     0.017829
      f+1     :     0.003762
      f-1     :     0.000541
      f+2     :     0.000441
      f-2     :     0.000175
      f+3     :     0.002554
      f-3     :     0.001916
 62 H s       :     0.617987  s :     0.617987
      pz      :     0.090624  p :     0.448464
      px      :     0.231192
      py      :     0.126649
      dz2     :     0.010767  d :     0.102133
      dxz     :     0.026945
      dyz     :     0.001773
      dx2y2   :     0.027465
      dxy     :     0.035182
 63 H s       :     0.617373  s :     0.617373
      pz      :     0.157945  p :     0.336619
      px      :     0.078993
      py      :     0.099680
      dz2     :     0.031884  d :     0.086191
      dxz     :     0.025025
      dyz     :     0.029106
      dx2y2   :     0.000109
      dxy     :     0.000066
 64 O s       :     3.205281  s :     3.205281
      pz      :     1.561821  p :     4.481411
      px      :     1.476070
      py      :     1.443520
      dz2     :     0.003664  d :     0.066947
      dxz     :     0.014466
      dyz     :     0.022080
      dx2y2   :     0.009471
      dxy     :     0.017265
      f0      :     0.002765  f :     0.016675
      f+1     :     0.000678
      f-1     :     0.001592
      f+2     :     0.003707
      f-2     :     0.004749
      f+3     :     0.000725
      f-3     :     0.002458
 65 H s       :     0.633459  s :     0.633459
      pz      :     0.145853  p :     0.388429
      px      :     0.101591
      py      :     0.140984
      dz2     :     0.022176  d :     0.102477
      dxz     :     0.013849
      dyz     :     0.026263
      dx2y2   :     0.022013
      dxy     :     0.018176
 66 H s       :     0.632985  s :     0.632985
      pz      :     0.125819  p :     0.369239
      px      :     0.142270
      py      :     0.101150
      dz2     :     0.014412  d :     0.095616
      dxz     :     0.022990
      dyz     :     0.013285
      dx2y2   :     0.026314
      dxy     :     0.018616
 67 O s       :     3.212815  s :     3.212815
      pz      :     1.594252  p :     4.436403
      px      :     1.315903
      py      :     1.526249
      dz2     :     0.017085  d :     0.087158
      dxz     :     0.012821
      dyz     :     0.012610
      dx2y2   :     0.017986
      dxy     :     0.026656
      f0      :     0.003050  f :     0.020334
      f+1     :     0.000835
      f-1     :     0.001149
      f+2     :     0.003030
      f-2     :     0.004535
      f+3     :     0.004610
      f-3     :     0.003125
 68 H s       :     0.613670  s :     0.613670
      pz      :     0.133444  p :     0.381848
      px      :     0.095016
      py      :     0.153388
      dz2     :     0.020122  d :     0.102135
      dxz     :     0.013323
      dyz     :     0.023139
      dx2y2   :     0.026951
      dxy     :     0.018601
 69 H s       :     0.600761  s :     0.600761
      pz      :     0.103074  p :     0.340064
      px      :     0.139259
      py      :     0.097731
      dz2     :     0.010194  d :     0.089619
      dxz     :     0.028117
      dyz     :     0.003025
      dx2y2   :     0.020072
      dxy     :     0.028211
 70 O s       :     3.183590  s :     3.183590
      pz      :     1.443955  p :     4.463197
      px      :     1.478657
      py      :     1.540585
      dz2     :     0.008927  d :     0.097774
      dxz     :     0.021956
      dyz     :     0.028853
      dx2y2   :     0.023486
      dxy     :     0.014552
      f0      :     0.002338  f :     0.018537
      f+1     :     0.001350
      f-1     :     0.002817
      f+2     :     0.005083
      f-2     :     0.002138
      f+3     :     0.003571
      f-3     :     0.001241
 71 H s       :     0.614317  s :     0.614317
      pz      :     0.108935  p :     0.418314
      px      :     0.205046
      py      :     0.104333
      dz2     :     0.017859  d :     0.100911
      dxz     :     0.025553
      dyz     :     0.007061
      dx2y2   :     0.024089
      dxy     :     0.026349
 72 H s       :     0.612665  s :     0.612665
      pz      :     0.149839  p :     0.415543
      px      :     0.104715
      py      :     0.160989
      dz2     :     0.028424  d :     0.099460
      dxz     :     0.019646
      dyz     :     0.023054
      dx2y2   :     0.014071
      dxy     :     0.014265
 73 O s       :     3.117164  s :     3.117164
      pz      :     1.299808  p :     4.335610
      px      :     1.585471
      py      :     1.450331
      dz2     :     0.026989  d :     0.113449
      dxz     :     0.012408
      dyz     :     0.038278
      dx2y2   :     0.017926
      dxy     :     0.017849
      f0      :     0.004762  f :     0.021252
      f+1     :     0.001080
      f-1     :     0.005584
      f+2     :     0.004935
      f-2     :     0.001555
      f+3     :     0.001495
      f-3     :     0.001841
 74 H s       :     0.628610  s :     0.628610
      pz      :     0.107070  p :     0.412540
      px      :     0.127940
      py      :     0.177530
      dz2     :     0.025669  d :     0.115819
      dxz     :     0.013861
      dyz     :     0.024650
      dx2y2   :     0.021841
      dxy     :     0.029798
 75 H s       :     0.623433  s :     0.623433
      pz      :     0.185669  p :     0.439541
      px      :     0.128974
      py      :     0.124898
      dz2     :     0.030445  d :     0.111571
      dxz     :     0.036157
      dyz     :     0.035676
      dx2y2   :     0.004100
      dxy     :     0.005194
 76 O s       :     3.212810  s :     3.212810
      pz      :     1.351408  p :     4.511958
      px      :     1.532934
      py      :     1.627615
      dz2     :     0.011696  d :     0.061219
      dxz     :     0.020795
      dyz     :     0.017522
      dx2y2   :     0.007896
      dxy     :     0.003310
      f0      :     0.002419  f :     0.016432
      f+1     :     0.001311
      f-1     :     0.004911
      f+2     :     0.002584
      f-2     :     0.003369
      f+3     :     0.000663
      f-3     :     0.001176
 77 H s       :     0.635465  s :     0.635465
      pz      :     0.151860  p :     0.405694
      px      :     0.109894
      py      :     0.143941
      dz2     :     0.031071  d :     0.106773
      dxz     :     0.028504
      dyz     :     0.030795
      dx2y2   :     0.009088
      dxy     :     0.007314
 78 H s       :     0.610631  s :     0.610631
      pz      :     0.093997  p :     0.350335
      px      :     0.147065
      py      :     0.109274
      dz2     :     0.018693  d :     0.090572
      dxz     :     0.020191
      dyz     :     0.012943
      dx2y2   :     0.019671
      dxy     :     0.019074
 79 O s       :     3.194158  s :     3.194158
      pz      :     1.417061  p :     4.460112
      px      :     1.589194
      py      :     1.453856
      dz2     :     0.038701  d :     0.088733
      dxz     :     0.006702
      dyz     :     0.011703
      dx2y2   :     0.016898
      dxy     :     0.014730
      f0      :     0.006333  f :     0.017014
      f+1     :     0.001857
      f-1     :     0.003156
      f+2     :     0.000928
      f-2     :     0.000359
      f+3     :     0.003217
      f-3     :     0.001164
 80 H s       :     0.622940  s :     0.622940
      pz      :     0.084767  p :     0.374470
      px      :     0.120696
      py      :     0.169008
      dz2     :     0.011655  d :     0.098794
      dxz     :     0.005379
      dyz     :     0.022654
      dx2y2   :     0.029466
      dxy     :     0.029641
 81 H s       :     0.577202  s :     0.577202
      pz      :     0.268945  p :     0.473183
      px      :     0.106999
      py      :     0.097240
      dz2     :     0.034734  d :     0.098998
      dxz     :     0.032290
      dyz     :     0.028808
      dx2y2   :     0.001690
      dxy     :     0.001475
 82 O s       :     3.215857  s :     3.215857
      pz      :     1.565057  p :     4.529875
      px      :     1.426571
      py      :     1.538247
      dz2     :     0.002028  d :     0.059778
      dxz     :     0.013915
      dyz     :     0.014426
      dx2y2   :     0.012182
      dxy     :     0.017228
      f0      :     0.002580  f :     0.015374
      f+1     :     0.001126
      f-1     :     0.000237
      f+2     :     0.002110
      f-2     :     0.003403
      f+3     :     0.003525
      f-3     :     0.002393
 83 H s       :     0.640621  s :     0.640621
      pz      :     0.124248  p :     0.403710
      px      :     0.107038
      py      :     0.172424
      dz2     :     0.018319  d :     0.100953
      dxz     :     0.011203
      dyz     :     0.023790
      dx2y2   :     0.025729
      dxy     :     0.021914
 84 H s       :     0.606000  s :     0.606000
      pz      :     0.108995  p :     0.346673
      px      :     0.139404
      py      :     0.098275
      dz2     :     0.017434  d :     0.090684
      dxz     :     0.022409
      dyz     :     0.009971
      dx2y2   :     0.018976
      dxy     :     0.021895
 85 O s       :     3.156159  s :     3.156159
      pz      :     1.501855  p :     4.453053
      px      :     1.571851
      py      :     1.379346
      dz2     :     0.010053  d :     0.075793
      dxz     :     0.022851
      dyz     :     0.012839
      dx2y2   :     0.021811
      dxy     :     0.008238
      f0      :     0.000860  f :     0.017004
      f+1     :     0.003026
      f-1     :     0.002440
      f+2     :     0.002545
      f-2     :     0.002700
      f+3     :     0.002763
      f-3     :     0.002670
 86 H s       :     0.634055  s :     0.634055
      pz      :     0.106333  p :     0.393755
      px      :     0.120847
      py      :     0.166574
      dz2     :     0.012234  d :     0.105183
      dxz     :     0.004198
      dyz     :     0.029904
      dx2y2   :     0.025926
      dxy     :     0.032921
 87 H s       :     0.628007  s :     0.628007
      pz      :     0.210843  p :     0.521521
      px      :     0.196596
      py      :     0.114082
      dz2     :     0.035659  d :     0.117211
      dxz     :     0.027157
      dyz     :     0.019374
      dx2y2   :     0.019460
      dxy     :     0.015561
 88 O s       :     3.224374  s :     3.224374
      pz      :     1.609418  p :     4.492048
      px      :     1.516401
      py      :     1.366229
      dz2     :     0.007133  d :     0.060046
      dxz     :     0.007841
      dyz     :     0.011439
      dx2y2   :     0.005917
      dxy     :     0.027716
      f0      :     0.001435  f :     0.017257
      f+1     :     0.000514
      f-1     :     0.001905
      f+2     :     0.000645
      f-2     :     0.002954
      f+3     :     0.004764
      f-3     :     0.005040
 89 H s       :     0.628542  s :     0.628542
      pz      :     0.123502  p :     0.405703
      px      :     0.142442
      py      :     0.139759
      dz2     :     0.013541  d :     0.107373
      dxz     :     0.013335
      dyz     :     0.023930
      dx2y2   :     0.027625
      dxy     :     0.028943
 90 H s       :     0.591131  s :     0.591131
      pz      :     0.104639  p :     0.350252
      px      :     0.148978
      py      :     0.096635
      dz2     :     0.012442  d :     0.091155
      dxz     :     0.019614
      dyz     :     0.011348
      dx2y2   :     0.026253
      dxy     :     0.021498
 91 O s       :     3.201465  s :     3.201465
      pz      :     1.311547  p :     4.516404
      px      :     1.617420
      py      :     1.587437
      dz2     :     0.016091  d :     0.065938
      dxz     :     0.011343
      dyz     :     0.030353
      dx2y2   :     0.004524
      dxy     :     0.003627
      f0      :     0.001377  f :     0.016049
      f+1     :     0.001510
      f-1     :     0.006100
      f+2     :     0.001797
      f-2     :     0.004144
      f+3     :     0.000252
      f-3     :     0.000869
 92 H s       :     0.605807  s :     0.605807
      pz      :     0.171860  p :     0.428383
      px      :     0.107010
      py      :     0.149513
      dz2     :     0.026209  d :     0.096114
      dxz     :     0.024411
      dyz     :     0.028045
      dx2y2   :     0.008925
      dxy     :     0.008524
 93 H s       :     0.625539  s :     0.625539
      pz      :     0.115621  p :     0.387662
      px      :     0.137647
      py      :     0.134394
      dz2     :     0.025025  d :     0.102483
      dxz     :     0.021182
      dyz     :     0.023006
      dx2y2   :     0.018162
      dxy     :     0.015108
 94 O s       :     3.165785  s :     3.165785
      pz      :     1.525897  p :     4.492993
      px      :     1.511120
      py      :     1.455976
      dz2     :     0.005187  d :     0.073004
      dxz     :     0.019000
      dyz     :     0.018377
      dx2y2   :     0.024672
      dxy     :     0.005768
      f0      :     0.001396  f :     0.015250
      f+1     :     0.001749
      f-1     :     0.001779
      f+2     :     0.004704
      f-2     :     0.000412
      f+3     :     0.001595
      f-3     :     0.003614
 95 H s       :     0.641729  s :     0.641729
      pz      :     0.137405  p :     0.470065
      px      :     0.113906
      py      :     0.218754
      dz2     :     0.016200  d :     0.117757
      dxz     :     0.004088
      dyz     :     0.035633
      dx2y2   :     0.027445
      dxy     :     0.034391
 96 H s       :     0.628313  s :     0.628313
      pz      :     0.130857  p :     0.355241
      px      :     0.145798
      py      :     0.078586
      dz2     :     0.024291  d :     0.093820
      dxz     :     0.024822
      dyz     :     0.011308
      dx2y2   :     0.018187
      dxy     :     0.015211
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
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130 Q 
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132 Q 
133 Q 
134 Q 
135 Q 
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137 Q 
138 Q 
139 Q 
140 Q 
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142 Q 
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144 Q 
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148 Q 
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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 
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194 Q 
195 Q 
196 Q 
197 Q 
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200 Q 
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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 
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235 Q 
236 Q 
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285 Q 
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293 Q 
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297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
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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 
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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 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 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      5.8389     6.0000     0.1611     3.2657     3.2657     0.0000
  1 H      0.8018     1.0000     0.1982     0.9624     0.9624     0.0000
  2 H      0.8147     1.0000     0.1853     0.9890     0.9890    -0.0000
  3 C      6.4610     6.0000    -0.4610     3.7493     3.7493    -0.0000
  4 H      0.8710     1.0000     0.1290     1.0476     1.0476    -0.0000
  5 H      0.8034     1.0000     0.1966     0.9323     0.9323    -0.0000
  6 C      6.4432     6.0000    -0.4432     3.8562     3.8562    -0.0000
  7 H      0.8743     1.0000     0.1257     0.9944     0.9944    -0.0000
  8 H      0.8619     1.0000     0.1381     1.0126     1.0126    -0.0000
  9 C      5.8123     6.0000     0.1877     3.3212     3.3212    -0.0000
 10 H      0.7907     1.0000     0.2093     0.9701     0.9701    -0.0000
 11 H      0.8546     1.0000     0.1454     1.0128     1.0128     0.0000
 12 O      8.7088     8.0000    -0.7088     1.7832     1.7832     0.0000
 13 H      0.6940     1.0000     0.3060     0.9193     0.9193     0.0000
 14 O      8.5601     8.0000    -0.5601     1.6829     1.6829     0.0000
 15 H      0.7887     1.0000     0.2113     0.9869     0.9869    -0.0000
 16 O      8.5064     8.0000    -0.5064     2.0474     2.0474    -0.0000
 17 H      0.7036     1.0000     0.2964     0.9242     0.9242    -0.0000
 18 H      0.7635     1.0000     0.2365     0.9858     0.9858     0.0000
 19 O      8.5197     8.0000    -0.5197     1.8440     1.8440     0.0000
 20 H      0.6993     1.0000     0.3007     0.9207     0.9207     0.0000
 21 H      0.7854     1.0000     0.2146     1.0073     1.0073     0.0000
 22 O      8.5601     8.0000    -0.5601     2.0362     2.0362     0.0000
 23 H      0.7317     1.0000     0.2683     0.9454     0.9454     0.0000
 24 H      0.7244     1.0000     0.2756     0.9391     0.9391     0.0000
 25 O      8.5510     8.0000    -0.5510     1.9259     1.9259     0.0000
 26 H      0.7008     1.0000     0.2992     0.9429     0.9429     0.0000
 27 H      0.7905     1.0000     0.2095     1.0144     1.0144     0.0000
 28 O      8.5839     8.0000    -0.5839     2.0122     2.0122    -0.0000
 29 H      0.7107     1.0000     0.2893     0.9609     0.9609    -0.0000
 30 H      0.7320     1.0000     0.2680     0.9396     0.9396     0.0000
 31 O      8.4305     8.0000    -0.4305     1.9140     1.9140    -0.0000
 32 H      0.8065     1.0000     0.1935     1.0151     1.0151    -0.0000
 33 H      0.7709     1.0000     0.2291     0.9835     0.9835    -0.0000
 34 O      8.7575     8.0000    -0.7575     1.7414     1.7414    -0.0000
 35 H      0.6270     1.0000     0.3730     0.8614     0.8614    -0.0000
 36 H      0.5883     1.0000     0.4117     0.8232     0.8232     0.0000
 37 O      8.5358     8.0000    -0.5358     1.8881     1.8881     0.0000
 38 H      0.7692     1.0000     0.2308     1.0005     1.0005     0.0000
 39 H      0.7034     1.0000     0.2966     0.9383     0.9383    -0.0000
 40 O      8.6379     8.0000    -0.6379     1.7846     1.7846    -0.0000
 41 H      0.7221     1.0000     0.2779     0.9731     0.9731    -0.0000
 42 H      0.6177     1.0000     0.3823     0.8665     0.8665    -0.0000
 43 O      8.5750     8.0000    -0.5750     1.8881     1.8881     0.0000
 44 H      0.7123     1.0000     0.2877     0.9561     0.9561     0.0000
 45 H      0.7245     1.0000     0.2755     0.9761     0.9761    -0.0000
 46 O      8.4780     8.0000    -0.4780     1.9964     1.9964    -0.0000
 47 H      0.7223     1.0000     0.2777     0.9566     0.9566    -0.0000
 48 H      0.7626     1.0000     0.2374     0.9715     0.9715     0.0000
 49 O      8.6600     8.0000    -0.6600     1.8983     1.8983    -0.0000
 50 H      0.6719     1.0000     0.3281     0.9213     0.9213    -0.0000
 51 H      0.6600     1.0000     0.3400     0.9069     0.9069    -0.0000
 52 O      8.6328     8.0000    -0.6328     1.9005     1.9005    -0.0000
 53 H      0.6912     1.0000     0.3088     0.9220     0.9220     0.0000
 54 H      0.6933     1.0000     0.3067     0.9288     0.9288    -0.0000
 55 O      8.5677     8.0000    -0.5677     1.9084     1.9084     0.0000
 56 H      0.7377     1.0000     0.2623     1.0174     1.0174     0.0000
 57 H      0.6884     1.0000     0.3116     0.9295     0.9295     0.0000
 58 O      8.5053     8.0000    -0.5053     1.9217     1.9217     0.0000
 59 H      0.7573     1.0000     0.2427     0.9720     0.9720     0.0000
 60 H      0.6936     1.0000     0.3064     0.9452     0.9452    -0.0000
 61 O      8.5897     8.0000    -0.5897     1.8601     1.8601    -0.0000
 62 H      0.7153     1.0000     0.2847     0.9758     0.9758    -0.0000
 63 H      0.7296     1.0000     0.2704     0.9642     0.9642    -0.0000
 64 O      8.5230     8.0000    -0.5230     1.9152     1.9152     0.0000
 65 H      0.7444     1.0000     0.2556     0.9947     0.9947     0.0000
 66 H      0.7285     1.0000     0.2715     0.9673     0.9673    -0.0000
 67 O      8.5859     8.0000    -0.5859     1.9944     1.9944    -0.0000
 68 H      0.6817     1.0000     0.3183     0.9111     0.9111    -0.0000
 69 H      0.7061     1.0000     0.2939     0.9407     0.9407    -0.0000
 70 O      8.5507     8.0000    -0.5507     2.0362     2.0362     0.0000
 71 H      0.7436     1.0000     0.2564     0.9879     0.9879     0.0000
 72 H      0.7167     1.0000     0.2833     0.9212     0.9212     0.0000
 73 O      8.4509     8.0000    -0.4509     2.0831     2.0831     0.0000
 74 H      0.7742     1.0000     0.2258     0.9722     0.9722    -0.0000
 75 H      0.7727     1.0000     0.2273     0.9645     0.9645     0.0000
 76 O      8.6068     8.0000    -0.6068     1.8787     1.8787    -0.0000
 77 H      0.7354     1.0000     0.2646     0.9807     0.9807    -0.0000
 78 H      0.6493     1.0000     0.3507     0.8909     0.8909    -0.0000
 79 O      8.6464     8.0000    -0.6464     1.8234     1.8234     0.0000
 80 H      0.6986     1.0000     0.3014     0.9280     0.9280    -0.0000
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606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 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 ) :   0.9651 B(  0-C ,  2-H ) :   0.9887 B(  0-C ,  3-C ) :   0.6905 
B(  0-C , 14-O ) :   0.6466 B(  3-C ,  4-H ) :   1.0849 B(  3-C ,  5-H ) :   0.9872 
B(  3-C ,  6-C ) :   0.8983 B(  6-C ,  7-H ) :   1.0244 B(  6-C ,  8-H ) :   1.0720 
B(  6-C ,  9-C ) :   0.8529 B(  6-C , 12-O ) :   0.2066 B(  9-C , 10-H ) :   0.9494 
B(  9-C , 11-H ) :   0.9371 B(  9-C , 12-O ) :   0.5213 B( 12-O , 13-H ) :   0.9208 
B( 14-O , 15-H ) :   0.9711 B( 16-O , 17-H ) :   0.9010 B( 16-O , 18-H ) :   0.9488 
B( 19-O , 20-H ) :   0.8605 B( 19-O , 21-H ) :   0.9615 B( 22-O , 23-H ) :   0.9299 
B( 22-O , 24-H ) :   0.9409 B( 25-O , 26-H ) :   0.9079 B( 25-O , 27-H ) :   0.9664 
B( 28-O , 29-H ) :   0.9219 B( 28-O , 30-H ) :   0.9383 B( 31-O , 32-H ) :   0.9634 
B( 31-O , 33-H ) :   0.9479 B( 34-O , 35-H ) :   0.8314 B( 34-O , 36-H ) :   0.8217 
B( 37-O , 38-H ) :   0.9395 B( 37-O , 39-H ) :   0.9276 B( 40-O , 41-H ) :   0.8991 
B( 40-O , 42-H ) :   0.8519 B( 43-O , 44-H ) :   0.9174 B( 43-O , 45-H ) :   0.9229 
B( 46-O , 47-H ) :   0.9495 B( 46-O , 48-H ) :   0.9649 B( 49-O , 50-H ) :   0.9230 
B( 49-O , 51-H ) :   0.9110 B( 52-O , 53-H ) :   0.9269 B( 52-O , 54-H ) :   0.8725 
B( 55-O , 56-H ) :   0.9650 B( 55-O , 57-H ) :   0.9188 B( 58-O , 59-H ) :   0.9577 
B( 58-O , 60-H ) :   0.9297 B( 61-O , 62-H ) :   0.9131 B( 61-O , 63-H ) :   0.9488 
B( 64-O , 65-H ) :   0.9800 B( 64-O , 66-H ) :   0.9419 B( 67-O , 68-H ) :   0.9372 
B( 67-O , 69-H ) :   0.9430 B( 70-O , 71-H ) :   0.9719 B( 70-O , 72-H ) :   0.9293 
B( 73-O , 74-H ) :   0.9746 B( 73-O , 75-H ) :   0.9609 B( 76-O , 77-H ) :   0.9629 
B( 76-O , 78-H ) :   0.8808 B( 79-O , 80-H ) :   0.9257 B( 79-O , 81-H ) :   0.8020 
B( 82-O , 83-H ) :   0.9532 B( 82-O , 84-H ) :   0.8472 B( 85-O , 86-H ) :   0.9540 
B( 85-O , 87-H ) :   0.9237 B( 88-O , 89-H ) :   0.9267 B( 88-O , 90-H ) :   0.8940 
B( 91-O , 92-H ) :   0.8481 B( 91-O , 93-H ) :   0.9005 B( 94-O , 95-H ) :   0.9479 
B( 94-O , 96-H ) :   0.9658 

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

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

Total SCF time: 0 days 0 hours 9 min 2 sec 

Total time                  ....     542.144 sec
Sum of individual times     ....     526.633 sec  ( 97.1%)

Fock matrix formation       ....     468.265 sec  ( 86.4%)
  Split-RI-J                ....      39.408 sec  (  8.4% of F)
  Chain of spheres X        ....     393.148 sec  ( 84.0% of F)
  XC integration            ....      28.799 sec  (  6.2% of F)
    Basis function eval.    ....       5.433 sec  ( 18.9% of XC)
    Density eval.           ....      12.002 sec  ( 41.7% of XC)
    XC-Functional eval.     ....       0.263 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.615 sec  ( 26.4% of XC)
Diagonalization             ....       9.392 sec  (  1.7%)
Density matrix formation    ....       1.621 sec  (  0.3%)
Population analysis         ....       2.844 sec  (  0.5%)
Initial guess               ....       4.848 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.004 sec  (  1.8%)
SOSCF solution              ....       9.550 sec  (  1.8%)
Grid generation             ....      20.110 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 963.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2545.967648936844
-------------------------   --------------------



           ************************************************************
           *        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                  ...  634
Basis set dimensions             ... 2414
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 24.4 sec)
RI-J gradient            (SHARK) ... done (  9.2 sec)
COSX-gradient                    ... done (103.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1611 FIXED CARTESIAN COORDINATES
   1   C   :    0.016312952    0.036259089   -0.022078694
   2   H   :    0.012101995   -0.001623163   -0.010963614
   3   H   :    0.000539178    0.009718580    0.009053064
   4   C   :   -0.040890722    0.011817296    0.030587966
   5   H   :    0.022255104   -0.028319880   -0.011382560
   6   H   :   -0.012435661    0.005459503   -0.001349206
   7   C   :   -0.021705933    0.002728640   -0.004376786
   8   H   :    0.016775112    0.002981541   -0.004838463
   9   H   :    0.003386127   -0.005837811    0.015393145
  10   C   :   -0.005554867   -0.004627941    0.019971258
  11   H   :   -0.002984844   -0.004316165   -0.004365021
  12   H   :    0.000341074   -0.022517026   -0.012676130
  13   O   :   -0.021145208    0.029321962   -0.013566424
  14   H   :    0.022904543   -0.030980482    0.007282512
  15   O   :    0.000352641   -0.021808154    0.003272350
  16   H   :    0.003910299    0.019895914    0.005662881
  17   O   :   -0.002995482    0.002545253    0.003174298
  18   H   :    0.002554026   -0.005354829    0.000927227
  19   H   :    0.004255421   -0.001937571   -0.000143545
  20   O   :   -0.013662585    0.036707294    0.003878968
  21   H   :    0.007095452   -0.008235701    0.011443283
  22   H   :    0.003816045   -0.027336849   -0.010464659
  23   O   :    0.008415700    0.009899801    0.021852374
  24   H   :   -0.034164405   -0.015798839   -0.003991621
  25   H   :    0.024505108    0.011610258   -0.013654810
  26   O   :   -0.010811930    0.002593446    0.008511960
  27   H   :    0.009439331   -0.005686646   -0.009119312
  28   H   :    0.004840217   -0.000623750   -0.000365227
  29   O   :   -0.019255618    0.005232904    0.023816039
  30   H   :   -0.004386656   -0.011144350    0.008210955
  31   H   :    0.016131120   -0.003780897   -0.035348484
  32   O   :    0.003523304   -0.011258674    0.009907619
  33   H   :    0.002835103   -0.017870256    0.014344277
  34   H   :    0.000085806    0.027524831   -0.030754090
  35   O   :    0.029618510    0.016283376   -0.014185909
  36   H   :   -0.002701421   -0.012265279    0.003006129
  37   H   :   -0.006083273   -0.003982541    0.001956893
  38   O   :   -0.007039064   -0.003529582    0.038278370
  39   H   :    0.008268746    0.009003671   -0.011975212
  40   H   :   -0.003214100    0.000738893   -0.011525247
  41   O   :   -0.060741551   -0.021192011    0.011338872
  42   H   :    0.031077335    0.031568242   -0.013746605
  43   H   :    0.019855607   -0.001005966   -0.000949973
  44   O   :   -0.010630805    0.006312743    0.014703916
  45   H   :   -0.007614218   -0.002891830   -0.005745002
  46   H   :    0.017810222    0.000186109    0.003791179
  47   O   :   -0.017336737   -0.008627909    0.006258598
  48   H   :    0.003767253   -0.004778896   -0.002425016
  49   H   :    0.017049889    0.014290666   -0.005217179
  50   O   :   -0.005358843    0.001163021    0.005816972
  51   H   :    0.001682981   -0.000814649    0.007381707
  52   H   :    0.001151220   -0.014374569   -0.007647513
  53   O   :   -0.000973690    0.001597922    0.015776522
  54   H   :   -0.000208039    0.001972631    0.005623324
  55   H   :   -0.008266290    0.002236816   -0.011749237
  56   O   :   -0.038236896   -0.023730068   -0.020785228
  57   H   :    0.018330667    0.017607177    0.012346541
  58   H   :    0.004104920   -0.002810052    0.003923624
  59   O   :    0.013660034   -0.003696276   -0.001104112
  60   H   :   -0.005044435    0.003732251    0.005367264
  61   H   :    0.000985149    0.007952332    0.005286947
  62   O   :   -0.019687823    0.004450584   -0.044061773
  63   H   :    0.021540172   -0.001008067    0.010785690
  64   H   :   -0.007675116    0.003104008    0.035518797
  65   O   :   -0.011942968    0.019421890   -0.006872430
  66   H   :    0.005411392   -0.009141989    0.012729738
  67   H   :    0.011904807   -0.008333860   -0.003379891
  68   O   :   -0.035186468   -0.012009461    0.008769904
  69   H   :    0.019424672   -0.013149930    0.002065284
  70   H   :    0.015621388    0.014491325   -0.006282023
  71   O   :    0.004761133    0.002942192   -0.000121142
  72   H   :   -0.003595643   -0.001375286    0.009996781
  73   H   :    0.005067093    0.007696972   -0.006901280
  74   O   :    0.001755564    0.052761585   -0.012582563
  75   H   :    0.002010906   -0.052974414   -0.036393532
  76   H   :   -0.004310521   -0.012505495    0.051001390
  77   O   :   -0.014672015    0.011826246   -0.047001985
  78   H   :   -0.004843476   -0.009639114    0.021577494
  79   H   :    0.008043088    0.006087197    0.008806342
  80   O   :   -0.003867092    0.002444582   -0.017748738
  81   H   :    0.010567160   -0.013752336    0.003925723
  82   H   :   -0.000780881    0.002673511   -0.000358844
  83   O   :    0.024394830   -0.013657553   -0.012140693
  84   H   :    0.005364459    0.008198865    0.001059704
  85   H   :   -0.013826047    0.005262485    0.011718726
  86   O   :    0.056075303    0.003597915   -0.047184826
  87   H   :   -0.007285637    0.024345716   -0.010521047
  88   H   :   -0.040572967   -0.019552125    0.049403311
  89   O   :   -0.014047959   -0.027196205   -0.015536579
  90   H   :   -0.005378352    0.036816889    0.017149316
  91   H   :    0.013369023   -0.010580053   -0.007273219
  92   O   :   -0.015596865   -0.007798718   -0.006823802
  93   H   :    0.002993845    0.000576557   -0.000916164
  94   H   :    0.009001581    0.007552855    0.019791909
  95   O   :    0.001554620   -0.090287424    0.027970760
  96   H   :    0.008334986    0.064128407   -0.020293012
  97   H   :   -0.012719395    0.019287601   -0.008096060
  98   Q   :   -0.181769185   -0.189004493    0.079862279
  99   Q   :    0.309736621   -0.031712692    0.006562294
 100   Q   :   -0.134656699    0.215456443   -0.088136802
 101   Q   :   -0.112594616   -0.166913615    0.197619566
 102   Q   :    0.243821790   -0.058484931   -0.173648479
 103   Q   :   -0.128080365    0.235042774   -0.028047132
 104   Q   :   -0.129346298   -0.131039534   -0.189973041
 105   Q   :    0.301388753   -0.000689455    0.014577464
 106   Q   :   -0.158270742    0.132451564    0.175663584
 107   Q   :   -0.070997277    0.259063617   -0.049649941
 108   Q   :   -0.097699711   -0.231407915   -0.152948400
 109   Q   :    0.178324658   -0.030358902    0.197856091
 110   Q   :   -0.180051238   -0.105603044   -0.197930780
 111   Q   :    0.190903101    0.214234789   -0.110724553
 112   Q   :   -0.019546278   -0.096137531    0.312140837
 113   Q   :   -0.064304208    0.120069418    0.190552878
 114   Q   :    0.228670534   -0.058432142   -0.094394537
 115   Q   :   -0.148184560   -0.045559727   -0.101701527
 116   Q   :    0.092446374    0.037046388   -0.269868719
 117   Q   :    0.029380397   -0.243752623    0.128749880
 118   Q   :   -0.109210206    0.198427854    0.143446047
 119   Q   :   -0.065237413    0.002948477    0.271300079
 120   Q   :    0.194568690    0.102252572   -0.084722391
 121   Q   :   -0.134061926   -0.117161344   -0.190751241
 122   Q   :    0.270082510    0.107423466    0.004091308
 123   Q   :   -0.092812384   -0.184189525    0.153806982
 124   Q   :   -0.174171053    0.077100128   -0.157402772
 125   Q   :    0.044055034    0.224625597   -0.122200427
 126   Q   :    0.153168912   -0.214079522   -0.038683769
 127   Q   :   -0.191024922   -0.006412788    0.165327781
 128   Q   :    0.130500530   -0.217841733   -0.101163099
 129   Q   :    0.156598770    0.185585766    0.185328620
 130   Q   :   -0.277441351    0.033037709   -0.064864069
 131   Q   :    0.228314024   -0.145199670   -0.121640270
 132   Q   :   -0.254470835   -0.060993717   -0.087980502
 133   Q   :    0.018011841    0.207106768    0.212024132
 134   Q   :    0.185210412    0.103171007    0.171719710
 135   Q   :   -0.001054595   -0.068811458   -0.253714133
 136   Q   :   -0.197488115   -0.035621130    0.086015722
 137   Q   :   -0.000313872    0.245303620   -0.023245266
 138   Q   :    0.014912920   -0.167203707    0.202303098
 139   Q   :   -0.018575706   -0.091737436   -0.174459445
 140   Q   :    0.109242952   -0.218663837   -0.116437326
 141   Q   :   -0.211362102   -0.026350106    0.198208828
 142   Q   :    0.094809195    0.245920042   -0.092013832
 143   Q   :    0.225572782   -0.152051512   -0.086453676
 144   Q   :   -0.023097813    0.223301215    0.149173566
 145   Q   :   -0.208955267   -0.072030088   -0.057465777
 146   Q   :   -0.045557136   -0.091517561    0.218361737
 147   Q   :    0.188029757    0.111600354   -0.128607515
 148   Q   :   -0.140799285   -0.011080375   -0.087471371
 149   Q   :   -0.100100971    0.184098287    0.205306861
 150   Q   :    0.112402270    0.061119154   -0.266220702
 151   Q   :   -0.007847526   -0.246179075    0.061005123
 152   Q   :    0.013423472   -0.141675005   -0.281411381
 153   Q   :    0.271556773    0.027613349    0.151124136
 154   Q   :   -0.292019766    0.112691953    0.133285333
 155   Q   :   -0.221725659    0.111824677    0.100842707
 156   Q   :    0.123078740    0.080491135   -0.226336529
 157   Q   :    0.097381124   -0.180477300    0.119148782
 158   Q   :    0.060075542    0.190589456    0.036489495
 159   Q   :   -0.226198424   -0.125785450    0.006766058
 160   Q   :    0.165107755   -0.073310683   -0.035446567
 161   Q   :    0.188702672   -0.127950661   -0.128291040
 162   Q   :   -0.265061271   -0.069059924    0.051801391
 163   Q   :    0.065599213    0.189909276    0.075619271
 164   Q   :    0.046383159   -0.048851159   -0.266558533
 165   Q   :   -0.167594544   -0.160413939    0.117347045
 166   Q   :    0.133549969    0.202925410    0.152489803
 167   Q   :    0.125442612    0.055792873    0.241679225
 168   Q   :   -0.231763452   -0.109660006   -0.064154922
 169   Q   :    0.093724843    0.054815993   -0.162129016
 170   Q   :    0.184588815    0.234260067    0.109389546
 171   Q   :   -0.204419560    0.065936945   -0.212473440
 172   Q   :    0.019703153   -0.293105866    0.093603554
 173   Q   :   -0.022673775    0.232379665   -0.148255921
 174   Q   :    0.287224754   -0.153675438    0.040586329
 175   Q   :   -0.258658300   -0.084367514    0.111461347
 176   Q   :   -0.206337414   -0.064059569    0.156627721
 177   Q   :   -0.001358358    0.095829567   -0.257050087
 178   Q   :    0.202653854   -0.027274278    0.103188777
 179   Q   :    0.101038787   -0.185444174   -0.175118628
 180   Q   :   -0.156680181    0.214509308   -0.071376047
 181   Q   :    0.043813498   -0.016188114    0.245827966
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 461   Q   :   -0.016824976   -0.030303501   -0.288040103
 462   Q   :    0.207665520    0.004138919    0.172459645
 463   Q   :   -0.188848890    0.025506312    0.113853896
 464   Q   :    0.155681823   -0.182312058    0.130140909
 465   Q   :   -0.020126871    0.267968426    0.015384535
 466   Q   :   -0.127016714   -0.096088174   -0.142105261
 467   Q   :    0.162112187   -0.228989561    0.096497794
 468   Q   :    0.105557222    0.274089236    0.001255801
 469   Q   :   -0.268181556   -0.047555234   -0.094914725
 470   Q   :    0.152810700   -0.183614547    0.191434311
 471   Q   :    0.015233574   -0.033064394   -0.268941500
 472   Q   :   -0.164844156    0.216891930    0.086892915
 473   Q   :    0.133251865    0.224950334    0.161874192
 474   Q   :    0.109032171   -0.307553886    0.030505929
 475   Q   :   -0.246923959    0.080684441   -0.193409915
 476   Q   :    0.149500108   -0.064657385    0.265159963
 477   Q   :    0.062606672   -0.097571431   -0.250894040
 478   Q   :   -0.209565954    0.153284538   -0.008883506
 479   Q   :    0.070435637   -0.071620543    0.260128571
 480   Q   :   -0.249746554    0.102381880   -0.083822579
 481   Q   :    0.186863105   -0.031293903   -0.181971718
 482   Q   :    0.115418455   -0.220738241   -0.043243258
 483   Q   :   -0.271420764    0.066622611   -0.109822132
 484   Q   :    0.150560993    0.162822830    0.170209739
 485   Q   :    0.045850355   -0.139446162    0.231642595
 486   Q   :   -0.298570550    0.035161324   -0.123116700
 487   Q   :    0.245781533    0.111801509   -0.110764596
 488   Q   :    0.127664139   -0.013430252   -0.241789113
 489   Q   :   -0.161749213   -0.260536891    0.095165006
 490   Q   :    0.037364546    0.270475307    0.144852501
 491   Q   :    0.152473369    0.002407112    0.203556521
 492   Q   :   -0.098416946   -0.198211552   -0.178957511
 493   Q   :   -0.043543611    0.184688346   -0.032964632
 494   Q   :    0.273697318   -0.020838310    0.119191956
 495   Q   :   -0.051333910    0.179738273   -0.219388134
 496   Q   :   -0.216506061   -0.145611645    0.104412338
 497   Q   :    0.274507960    0.084607413   -0.099904952
 498   Q   :   -0.174585613    0.182207907    0.079204183
 499   Q   :   -0.085055649   -0.264599013    0.006140668
 500   Q   :   -0.004100846    0.279758109    0.092977183
 501   Q   :   -0.202725698   -0.129851140   -0.193367470
 502   Q   :    0.204936821   -0.152136153    0.097648750
 503   Q   :   -0.186317975    0.111291108    0.179386272
 504   Q   :   -0.021555732   -0.027917735   -0.285001570
 505   Q   :    0.213103222   -0.077788060    0.101224333
 506   Q   :    0.028046875   -0.165090784    0.194132227
 507   Q   :    0.128241670    0.026375803   -0.230001945
 508   Q   :   -0.149555446    0.132553209    0.043609560
 509   Q   :    0.000394585   -0.255499330    0.069394954
 510   Q   :   -0.100718010    0.086738782   -0.250003050
 511   Q   :    0.114939626    0.173193720    0.190207014
 512   Q   :    0.185527132   -0.181685846    0.013446999
 513   Q   :   -0.037254517    0.175707514   -0.221923015
 514   Q   :   -0.151578245    0.008674182    0.202852139
 515   Q   :   -0.131618358    0.223210858   -0.163034850
 516   Q   :   -0.151840231   -0.189580111    0.150778424
 517   Q   :    0.280266203   -0.043500424    0.006152329
 518   Q   :    0.263740181    0.100330046    0.054829823
 519   Q   :   -0.244574614    0.159733185   -0.013298947
 520   Q   :   -0.023988696   -0.262997933   -0.039685934
 521   Q   :    0.131791361   -0.056095472   -0.233149172
 522   Q   :   -0.285227223   -0.022244239    0.025891431
 523   Q   :    0.159532136    0.063345463    0.208333110
 524   Q   :    0.229281126   -0.179221702    0.072377237
 525   Q   :   -0.088021642    0.237173354    0.115961286
 526   Q   :   -0.150115721   -0.056095651   -0.189311573
 527   Q   :   -0.018676625    0.212635226   -0.196980095
 528   Q   :   -0.187762382   -0.210494460    0.022307488
 529   Q   :    0.198218550   -0.011200866    0.189599798
 530   Q   :   -0.272455632    0.010432288   -0.145345686
 531   Q   :    0.225515336    0.026068221   -0.140489316
 532   Q   :    0.042694307   -0.035121311    0.289693490
 533   Q   :   -0.266001716    0.089085217    0.087839924
 534   Q   :    0.228799608    0.148861701   -0.077869708
 535   Q   :    0.034554169   -0.229059129   -0.016726165
 536   Q   :   -0.275166831    0.108744466   -0.113100329
 537   Q   :    0.035986618   -0.303573462    0.048447127
 538   Q   :    0.244895723    0.183251201    0.052095651
 539   Q   :   -0.226969519   -0.075322268   -0.118747708
 540   Q   :    0.147233677    0.258897431   -0.045198413
 541   Q   :    0.065665645   -0.185687112    0.168532816
 542   Q   :   -0.181826300    0.147279739   -0.197334496
 543   Q   :    0.230328131   -0.070570543   -0.089456271
 544   Q   :   -0.059681293   -0.070138457    0.296831775
 545   Q   :   -0.212751640   -0.207356292   -0.014869165
 546   Q   :    0.093288230    0.115013776    0.251371078
 547   Q   :    0.107980334    0.099034426   -0.234599737
 548   Q   :    0.065260562   -0.250749295   -0.093488488
 549   Q   :    0.116459798    0.245896651   -0.102046658
 550   Q   :   -0.189032805    0.003435053    0.188844910
 551   Q   :   -0.283453930   -0.007138398   -0.116762215
 552   Q   :    0.166756101    0.224990116   -0.055935409
 553   Q   :    0.104064413   -0.212517848    0.173830883
 554   Q   :    0.009980998    0.180033134    0.227566903
 555   Q   :   -0.024457315    0.079585376   -0.268261005
 556   Q   :    0.020693617   -0.268799697    0.043560683
 557   Q   :    0.187945084    0.044409680   -0.221089882
 558   Q   :    0.009072270   -0.276654588    0.165660427
 559   Q   :   -0.198508652    0.229655042    0.054502220
 560   Q   :   -0.257382037   -0.129512101   -0.035047558
 561   Q   :    0.104301792    0.141306084   -0.234191279
 562   Q   :    0.152827217   -0.010565846    0.277887162
 563   Q   :    0.088452734    0.185010191    0.153121864
 564   Q   :   -0.167132956   -0.197415548    0.056433849
 565   Q   :    0.081913564   -0.000151227   -0.215953580
 566   Q   :    0.113249128    0.263793445   -0.130658676
 567   Q   :    0.203812644   -0.259670591    0.030471436
 568   Q   :   -0.324585748   -0.014103493    0.105341546
 569   Q   :    0.251822113    0.119994093    0.039761132
 570   Q   :   -0.237958337    0.115842642   -0.048829229
 571   Q   :   -0.016584881   -0.234784775    0.011249628
 572   Q   :    0.277609245    0.117674151   -0.006063395
 573   Q   :   -0.086626439   -0.222768358   -0.104314143
 574   Q   :   -0.180421246    0.111108242    0.112741173
 575   Q   :   -0.044602379   -0.037874071   -0.244141504
 576   Q   :    0.220017464   -0.110262163    0.175956677
 577   Q   :   -0.160946419    0.150447097    0.079497399
 578   Q   :    0.045388998   -0.229436815   -0.141438939
 579   Q   :   -0.218891943    0.191117764   -0.032346276
 580   Q   :    0.179531063    0.035345981    0.165839563
 581   Q   :   -0.011055697    0.258822828   -0.015307055
 582   Q   :    0.171821536   -0.158951292    0.161286083
 583   Q   :   -0.157661503   -0.104667581   -0.154682029
 584   Q   :    0.154918280    0.268579114   -0.013883775
 585   Q   :    0.040749927   -0.190075520    0.210432537
 586   Q   :   -0.206547026   -0.076163720   -0.194809149
 587   Q   :   -0.012845877    0.191760000   -0.205997007
 588   Q   :    0.146403811   -0.016444820    0.190688434
 589   Q   :   -0.130985999   -0.167301955    0.011590766
 590   Q   :    0.183456825    0.196095355   -0.049987815
 591   Q   :   -0.022601546   -0.229850785   -0.116037434
 592   Q   :   -0.158495672    0.044290361    0.172243150
 593   Q   :   -0.056070632   -0.262038782    0.004108439
 594   Q   :    0.164430687    0.156404359    0.162532245
 595   Q   :   -0.104653499    0.113827910   -0.170071341
 596   Q   :    0.109517160    0.032753407    0.278006517
 597   Q   :    0.158195284   -0.104439917   -0.241784620
 598   Q   :   -0.269415337    0.074071836   -0.046562091
 599   Q   :    0.035582733   -0.208629997   -0.151252932
 600   Q   :    0.076020398    0.069289471    0.217229105
 601   Q   :   -0.113906671    0.133486224   -0.072334452
 602   Q   :    0.056131199    0.230980460   -0.028255302
 603   Q   :   -0.250196571   -0.151392288   -0.040070166
 604   Q   :    0.176863449   -0.075520220    0.066756540
 605   Q   :    0.149393703    0.185163900    0.156831287
 606   Q   :   -0.110195469    0.028776673   -0.230387095
 607   Q   :   -0.041813837   -0.201039168    0.079378683
 608   Q   :    0.014638022    0.180097403    0.233729287
 609   Q   :    0.110111170    0.080493920   -0.264933425
 610   Q   :   -0.121731060   -0.263086948    0.022500725
 611   Q   :   -0.058890890    0.277567801    0.077706861
 612   Q   :   -0.140626932   -0.224404474    0.077535214
 613   Q   :    0.202287908   -0.054865143   -0.146445572
 614   Q   :   -0.055971879   -0.210216147   -0.119795362
 615   Q   :    0.000234899    0.250242755   -0.098934330
 616   Q   :    0.053287670   -0.021317248    0.218043519
 617   Q   :    0.008572145    0.053311347   -0.258438731
 618   Q   :    0.182915276    0.113539974    0.184455484
 619   Q   :   -0.184972925   -0.167912167    0.081451745
 620   Q   :   -0.117640657   -0.036870090   -0.257308534
 621   Q   :   -0.026079393   -0.150595767    0.226820379
 622   Q   :    0.146389784    0.183380133    0.026900705
 623   Q   :   -0.182113908   -0.126855835   -0.133368276
 624   Q   :    0.266947706   -0.068100070    0.015368645
 625   Q   :   -0.082277274    0.197934542    0.109893638
 626   Q   :    0.213086819   -0.148282056   -0.011608559
 627   Q   :   -0.210820696   -0.006377768   -0.165909558
 628   Q   :   -0.006864795    0.156892625    0.166466109
 629   Q   :    0.141644917   -0.236710776   -0.071073973
 630   Q   :    0.082810663    0.274718221   -0.021593723
 631   Q   :   -0.225696719   -0.038412951    0.092689878
 632   Q   :    0.142396681   -0.221159871    0.092958564
 633   Q   :   -0.300187420    0.017590468    0.039173805
 634   Q   :    0.144374994    0.203535680   -0.124341006

Difference to translation invariance:
           :    0.0002202105    0.0002949172   -0.0003662788

Difference to rotation invariance:
           :   -0.0114787213    0.0132579104   -0.0006067855

Norm of the cartesian gradient     ...    6.3549983555
RMS gradient                       ...    0.1457169882
MAX gradient                       ...    0.3245857479

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

Total SCF gradient time            ...      171.116 sec

One electron gradient       ....      24.406 sec  ( 14.3%)
RI-J Coulomb gradient       ....       9.178 sec  (  5.4%)
COSX gradient               ....     103.736 sec  ( 60.6%)
XC gradient                 ....      14.766 sec  (  8.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 691.9 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                                         ... final009.orca.gbw
Electron density                                ... final009.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (18.300297, 19.983310 20.490695)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.53880      -0.62257      -0.27967
Nuclear contribution   :     13.33815      -4.44121     -14.18482
                        -----------------------------------------
Total Dipole Moment    :     12.79936      -5.06378     -14.46448
                        -----------------------------------------
Magnitude (a.u.)       :     19.96714
Magnitude (Debye)      :     50.75244



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002336     0.001796     0.001432 
Rotational constants in MHz :    70.042565    53.844864    42.925894 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     3.362016    19.092469     4.781337 
x,y,z [Debye]:     8.545565    48.529200    12.153192 

 

Timings for individual modules:

Sum of individual times         ...      734.832 sec (=  12.247 min)
GTO integral calculation        ...       12.545 sec (=   0.209 min)   1.7 %
SCF iterations                  ...      546.720 sec (=   9.112 min)  74.4 %
SCF Gradient evaluation         ...      175.567 sec (=   2.926 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 22 seconds 471 msec
