
                                 *****************
                                 * 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 = final052.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.2  11.79  11.19  #1
| 28>   H  8.46  12.51  10.89  #2
| 29>   H  10.13  12.29  11.57  #3
| 30>   C  9.56  10.87  10.04  #4
| 31>   H  8.56  10.39  9.89  #5
| 32>   H  9.74  11.56  9.23  #6
| 33>   C  10.84  10.02  10.1  #7
| 34>   H  10.86  9.37  9.19  #8
| 35>   H  10.8  9.26  10.93  #9
| 36>   C  12.18  10.76  10.37  #10
| 37>   H  12.41  10.63  11.41  #11
| 38>   H  12.24  11.84  10.14  #12
| 39>   O  13.32  10.03  9.75  #13
| 40>   H  13.48  10.36  8.83  #14
| 41>   O  8.62  11  12.24  #15
| 42>   H  8.3  11.57  12.94  #16
| 43>   O  8.23  7.41  10.06  #17
| 44>   H  7.65  6.77  9.61  #18
| 45>   H  7.77  8.28  9.89  #19
| 46>   O  6.5  11.69  7.27  #20
| 47>   H  7.35  11.9  7.72  #21
| 48>   H  6.34  10.75  7.51  #22
| 49>   O  10.76  14.95  8.96  #23
| 50>   H  10.59  15.39  8.12  #24
| 51>   H  11.31  14.2  8.76  #25
| 52>   O  13.97  11.67  7.62  #26
| 53>   H  14.45  12.36  8.09  #27
| 54>   H  14.63  11.02  7.43  #28
| 55>   O  11.39  12.46  7.37  #29
| 56>   H  11.2  12.93  6.51  #30
| 57>   H  12.39  12.36  7.25  #31
| 58>   O  11.35  9.91  6.53  #32
| 59>   H  11.28  10.65  7.15  #33
| 60>   H  10.61  9.35  6.59  #34
| 61>   O  10.14  16.52  6.8  #35
| 62>   H  9.24  16.4  6.95  #36
| 63>   H  10.26  16.47  5.83  #37
| 64>   O  8.12  8.14  12.75  #38
| 65>   H  8.09  9.05  12.37  #39
| 66>   H  8.39  7.58  12.01  #40
| 67>   O  8.21  13.41  8.64  #41
| 68>   H  7.74  14.27  8.46  #42
| 69>   H  9.04  13.86  8.87  #43
| 70>   O  16.12  9.92  7.21  #44
| 71>   H  16.23  9.09  7.67  #45
| 72>   H  15.84  9.73  6.29  #46
| 73>   O  4.92  13.21  9.41  #47
| 74>   H  5.5  12.74  8.78  #48
| 75>   H  4.12  13.37  8.82  #49
| 76>   O  8.38  12.86  14.36  #50
| 77>   H  7.62  13.09  13.82  #51
| 78>   H  8.21  12.08  14.93  #52
| 79>   O  11.32  12.76  14.4  #53
| 80>   H  10.47  12.96  14.01  #54
| 81>   H  11.61  11.85  14.18  #55
| 82>   O  6.08  9.41  9.1  #56
| 83>   H  5.37  8.83  8.66  #57
| 84>   H  5.57  9.88  9.8  #58
| 85>   O  14.92  13.66  9.31  #59
| 86>   H  14.74  14.47  8.87  #60
| 87>   H  14.89  14  10.24  #61
| 88>   O  9.78  17.29  10.44  #62
| 89>   H  10.21  16.67  9.81  #63
| 90>   H  9.21  16.65  10.93  #64
| 91>   O  14.16  7.89  11.14  #65
| 92>   H  15.12  7.98  11.1  #66
| 93>   H  13.75  8.68  10.78  #67
| 94>   O  6.93  5.97  7.65  #68
| 95>   H  6.21  6.14  8.27  #69
| 96>   H  6.6  5.99  6.72  #70
| 97>   O  9.46  7.88  7.45  #71
| 98>   H  9.99  7.54  8.2  #72
| 99>   H  8.52  7.63  7.66  #73
|100>   O  12.34  7.37  8.06  #74
|101>   H  12.68  7.93  8.74  #75
|102>   H  12.33  7.96  7.36  #76
|103>   O  12.34  11.44  4.33  #77
|104>   H  13  10.97  3.82  #78
|105>   H  12.41  11.08  5.18  #79
|106>   O  11.1  10.04  14.02  #80
|107>   H  10.3  10  13.5  #81
|108>   H  11.66  9.22  13.87  #82
|109>   O  5.69  6.09  10.17  #83
|110>   H  4.93  5.51  10.08  #84
|111>   H  5.29  6.74  10.75  #85
|112>   O  7.93  4.94  11.55  #86
|113>   H  7.29  5.54  11.16  #87
|114>   H  8.79  4.85  10.98  #88
|115>   O  4.84  13.54  5.7  #89
|116>   H  5.04  12.65  6.06  #90
|117>   H  5.67  13.93  5.34  #91
|118>   O  8.02  12.22  4.84  #92
|119>   H  7.77  11.83  3.98  #93
|120>   H  7.34  11.87  5.43  #94
|121>   O  10.53  13.42  4.83  #95
|122>   H  9.68  12.87  4.73  #96
|123>   H  11.19  13.11  4.26  #97
|124>   Q  0.6645  2$  15.36$  8.68$
|125>   Q  0.6645  0.75$  16.08$  9.28$
|126>   Q  -1.3290  1.19$  15.4$  8.99$
|127>   Q  0.6645  5.1$  12.32$  14.02$
|128>   Q  0.6645  5.08$  10.75$  14.46$
|129>   Q  -1.3290  4.84$  11.49$  14.04$
|130>   Q  0.6645  9.69$  7.32$  15.62$
|131>   Q  0.6645  8.97$  8.14$  14.51$
|132>   Q  -1.3290  9.18$  7.95$  15.3$
|133>   Q  0.6645  9.16$  0.66$  11.17$
|134>   Q  0.6645  7.75$  0.82$  10.57$
|135>   Q  -1.3290  8.46$  0.4$  10.77$
|136>   Q  0.6645  8.72$  18.7$  10.4$
|137>   Q  0.6645  8.16$  20.1$  10.63$
|138>   Q  -1.3290  8.14$  19.29$  10.35$
|139>   Q  0.6645  14.08$  5.04$  9.02$
|140>   Q  0.6645  13.27$  5.7$  7.89$
|141>   Q  -1.3290  13.79$  5.14$  8.23$
|142>   Q  0.6645  17.49$  10.31$  17.2$
|143>   Q  0.6645  16.17$  9.65$  17.02$
|144>   Q  -1.3290  16.86$  9.88$  17.48$
|145>   Q  0.6645  1.82$  7.87$  10.97$
|146>   Q  0.6645  1.3$  7.32$  12.33$
|147>   Q  -1.3290  1.4$  7.91$  11.74$
|148>   Q  0.6645  6.39$  9.43$  4.38$
|149>   Q  0.6645  6.77$  7.83$  4.44$
|150>   Q  -1.3290  6.63$  8.66$  4.75$
|151>   Q  0.6645  3.57$  4.21$  12.52$
|152>   Q  0.6645  2.97$  2.87$  12.17$
|153>   Q  -1.3290  3.54$  3.48$  12.14$
|154>   Q  0.6645  9.35$  19.28$  5.29$
|155>   Q  0.6645  8.32$  18.24$  5.87$
|156>   Q  -1.3290  8.57$  18.97$  5.46$
|157>   Q  0.6645  12.3$  16.4$  18.35$
|158>   Q  0.6645  13.47$  15.56$  17.79$
|159>   Q  -1.3290  12.69$  15.72$  17.97$
|160>   Q  0.6645  8.67$  9.05$  4.69$
|161>   Q  0.6645  9.64$  10.14$  4.54$
|162>   Q  -1.3290  9.34$  9.41$  4.38$
|163>   Q  0.6645  4.29$  13.63$  17.3$
|164>   Q  0.6645  3.77$  14.66$  16.32$
|165>   Q  -1.3290  3.79$  13.89$  16.68$
|166>   Q  0.6645  1.12$  10.61$  16.43$
|167>   Q  0.6645  0.39$  11.74$  15.91$
|168>   Q  -1.3290  0.42$  11.03$  16.31$
|169>   Q  0.6645  15.94$  2.7$  9.39$
|170>   Q  0.6645  16.44$  1.41$  8.91$
|171>   Q  -1.3290  16.27$  2.23$  8.81$
|172>   Q  0.6645  7.11$  16.11$  5.97$
|173>   Q  0.6645  6.68$  16.6$  7.39$
|174>   Q  -1.3290  7.18$  16.57$  6.7$
|175>   Q  0.6645  4.93$  11.21$  11.94$
|176>   Q  0.6645  4.65$  11.73$  10.6$
|177>   Q  -1.3290  4.64$  11.13$  11.17$
|178>   Q  0.6645  1.25$  5.47$  14.02$
|179>   Q  0.6645  1.14$  4.89$  12.53$
|180>   Q  -1.3290  1.46$  5.39$  13.18$
|181>   Q  0.6645  13.42$  6.39$  11.03$
|182>   Q  0.6645  13.26$  4.97$  11.67$
|183>   Q  -1.3290  13.05$  5.61$  11.13$
|184>   Q  0.6645  18.81$  13.88$  6.94$
|185>   Q  0.6645  18.52$  13.68$  8.53$
|186>   Q  -1.3290  18.93$  13.6$  7.8$
|187>   Q  0.6645  6.32$  18.01$  10.72$
|188>   Q  0.6645  5.65$  17.33$  11.93$
|189>   Q  -1.3290  5.75$  17.52$  11.12$
|190>   Q  0.6645  19.44$  9.76$  2.95$
|191>   Q  0.6645  19.78$  10.61$  1.77$
|192>   Q  -1.3290  19.51$  9.91$  2.16$
|193>   Q  0.6645  20.63$  12.69$  9.83$
|194>   Q  0.6645  21.14$  14.11$  10.24$
|195>   Q  -1.3290  21.03$  13.26$  10.31$
|196>   Q  0.6645  12.55$  4.61$  4.68$
|197>   Q  0.6645  11.33$  5.27$  5.39$
|198>   Q  -1.3290  12.17$  5.15$  5.22$
|199>   Q  0.6645  1.36$  13.19$  9.03$
|200>   Q  0.6645  2.26$  12.03$  9.38$
|201>   Q  -1.3290  2$  12.66$  8.9$
|202>   Q  0.6645  10.19$  3.95$  9.17$
|203>   Q  0.6645  11.15$  4.95$  9.89$
|204>   Q  -1.3290  10.46$  4.47$  9.79$
|205>   Q  0.6645  11.76$  4.54$  13.39$
|206>   Q  0.6645  11.27$  5.66$  12.5$
|207>   Q  -1.3290  11.28$  5.21$  13.19$
|208>   Q  0.6645  20.02$  10.57$  16.04$
|209>   Q  0.6645  18.82$  10.73$  15.08$
|210>   Q  -1.3290  19.22$  10.78$  15.83$
|211>   Q  0.6645  11.29$  14.64$  17.22$
|212>   Q  0.6645  10.84$  13.6$  16.02$
|213>   Q  -1.3290  10.7$  14.19$  16.69$
|214>   Q  0.6645  3.36$  3.79$  10.11$
|215>   Q  0.6645  3.5$  3.74$  8.61$
|216>   Q  -1.3290  3.48$  4.15$  9.35$
|217>   Q  0.6645  15.07$  14.94$  6.32$
|218>   Q  0.6645  14.38$  15.08$  4.91$
|219>   Q  -1.3290  14.77$  14.67$  5.56$
|220>   Q  0.6645  4.62$  13.39$  2.89$
|221>   Q  0.6645  6.09$  13.87$  3.23$
|222>   Q  -1.3290  5.43$  13.6$  2.73$
|223>   Q  0.6645  17.25$  8.37$  13.41$
|224>   Q  0.6645  16.19$  8.54$  14.46$
|225>   Q  -1.3290  16.62$  8.14$  13.88$
|226>   Q  0.6645  9.1$  4.2$  17.08$
|227>   Q  0.6645  8.03$  4.65$  16.01$
|228>   Q  -1.3290  8.38$  4.11$  16.59$
|229>   Q  0.6645  10.53$  22.32$  8.62$
|230>   Q  0.6645  9.51$  21.5$  9.33$
|231>   Q  -1.3290  10.22$  21.62$  8.91$
|232>   Q  0.6645  9.64$  5.76$  1.62$
|233>   Q  0.6645  8.76$  6.17$  2.79$
|234>   Q  -1.3290  9$  5.67$  2.16$
|235>   Q  0.6645  9.14$  3.77$  14.31$
|236>   Q  0.6645  8.06$  3.52$  13.39$
|237>   Q  -1.3290  8.73$  3.28$  13.81$
|238>   Q  0.6645  18.05$  14.09$  4.58$
|239>   Q  0.6645  17.72$  15.44$  5.22$
|240>   Q  -1.3290  18.2$  14.72$  5.16$
|241>   Q  0.6645  14.83$  10.79$  15.33$
|242>   Q  0.6645  14.25$  9.35$  15.54$
|243>   Q  -1.3290  14.84$  9.95$  15.6$
|244>   Q  0.6645  19.86$  9.9$  8.24$
|245>   Q  0.6645  20.4$  9.2$  9.57$
|246>   Q  -1.3290  20.37$  9.35$  8.71$
|247>   Q  0.6645  1.35$  9.02$  6.53$
|248>   Q  0.6645  0.19$  8.8$  7.44$
|249>   Q  -1.3290  0.93$  8.63$  7.11$
|250>   Q  0.6645  10.4$  7.93$  19.1$
|251>   Q  0.6645  11.69$  8.43$  19.88$
|252>   Q  -1.3290  11.09$  8.4$  19.26$
|253>   Q  0.6645  15.8$  15.23$  17.75$
|254>   Q  0.6645  15.78$  16.14$  16.4$
|255>   Q  -1.3290  15.5$  15.79$  17.14$
|256>   Q  0.6645  9.37$  4.28$  6.12$
|257>   Q  0.6645  9.5$  5.81$  6.67$
|258>   Q  -1.3290  9.51$  5.15$  6.06$
|259>   Q  0.6645  15.05$  2.06$  11.86$
|260>   Q  0.6645  16.55$  1.62$  12.37$
|261>   Q  -1.3290  15.83$  2.11$  12.3$
|262>   Q  0.6645  16.39$  2.91$  14.25$
|263>   Q  0.6645  15.78$  2.7$  15.65$
|264>   Q  -1.3290  16.38$  2.64$  15.07$
|265>   Q  0.6645  16.05$  6.32$  14.16$
|266>   Q  0.6645  14.83$  5.36$  14.43$
|267>   Q  -1.3290  15.61$  5.59$  14.15$
|268>   Q  0.6645  5.95$  8.4$  13.75$
|269>   Q  0.6645  6.48$  9.04$  15.08$
|270>   Q  -1.3290  5.88$  8.8$  14.53$
|271>   Q  0.6645  2.75$  15.71$  12.69$
|272>   Q  0.6645  2.81$  16.55$  13.98$
|273>   Q  -1.3290  2.54$  16.35$  13.21$
|274>   Q  0.6645  0.71$  16.07$  13.77$
|275>   Q  0.6645  0.3$  14.66$  14.32$
|276>   Q  -1.3290  0.16$  15.42$  13.96$
|277>   Q  0.6645  8.47$  17.32$  19.18$
|278>   Q  0.6645  7.5$  16.83$  20.37$
|279>   Q  -1.3290  8.16$  17.23$  19.98$
|280>   Q  0.6645  17.53$  7.41$  10.62$
|281>   Q  0.6645  16.67$  6.55$  11.63$
|282>   Q  -1.3290  16.83$  7.2$  11.08$
|283>   Q  0.6645  7.74$  17.23$  1.93$
|284>   Q  0.6645  6.36$  16.55$  2.31$
|285>   Q  -1.3290  7.22$  16.59$  2.23$
|286>   Q  0.6645  4$  7.05$  3.82$
|287>   Q  0.6645  3.07$  6.81$  2.56$
|288>   Q  -1.3290  3.6$  7.24$  3.08$
|289>   Q  0.6645  15.5$  15.36$  11.91$
|290>   Q  0.6645  14.24$  14.69$  12.52$
|291>   Q  -1.3290  14.7$  15.02$  11.88$
|292>   Q  0.6645  3.69$  14.04$  10.84$
|293>   Q  0.6645  2.6$  13.7$  11.89$
|294>   Q  -1.3290  3.3$  14.09$  11.59$
|295>   Q  0.6645  18$  13.97$  10.7$
|296>   Q  0.6645  16.87$  14.08$  9.71$
|297>   Q  -1.3290  17.56$  14.36$  10.05$
|298>   Q  0.6645  6.33$  18.04$  14.34$
|299>   Q  0.6645  6.38$  16.45$  14.36$
|300>   Q  -1.3290  6.37$  17.23$  14.02$
|301>   Q  0.6645  9.74$  11.49$  1.57$
|302>   Q  0.6645  9.63$  13.03$  1.43$
|303>   Q  -1.3290  9.38$  12.27$  1.66$
|304>   Q  0.6645  15.42$  11.72$  3.72$
|305>   Q  0.6645  14.81$  13.02$  4.43$
|306>   Q  -1.3290  15.01$  12.49$  3.76$
|307>   Q  0.6645  6.62$  3.3$  11.23$
|308>   Q  0.6645  5.31$  2.6$  11.17$
|309>   Q  -1.3290  6.1$  2.71$  10.99$
|310>   Q  0.6645  10.79$  14.09$  20.13$
|311>   Q  0.6645  9.86$  15.41$  20.14$
|312>   Q  -1.3290  10.53$  14.91$  20.38$
|313>   Q  0.6645  6.31$  6.33$  1.8$
|314>   Q  0.6645  5.52$  7.48$  2.46$
|315>   Q  -1.3290  6.21$  7.06$  2.22$
|316>   Q  0.6645  6.25$  11.71$  2.49$
|317>   Q  0.6645  7.55$  11.05$  1.93$
|318>   Q  -1.3290  6.83$  11.12$  2.38$
|319>   Q  0.6645  14.22$  2.16$  8.01$
|320>   Q  0.6645  13.77$  3.29$  7.02$
|321>   Q  -1.3290  13.8$  2.5$  7.34$
|322>   Q  0.6645  6.76$  20.37$  8.83$
|323>   Q  0.6645  7.2$  21.6$  7.84$
|324>   Q  -1.3290  6.69$  21.08$  8.34$
|325>   Q  0.6645  9.68$  5.12$  19.17$
|326>   Q  0.6645  11.11$  4.57$  18.88$
|327>   Q  -1.3290  10.37$  4.96$  18.71$
|328>   Q  0.6645  11.87$  2.15$  7.63$
|329>   Q  0.6645  10.45$  2.1$  7.09$
|330>   Q  -1.3290  11.04$  2.03$  7.68$
|331>   Q  0.6645  13.95$  16.68$  11.6$
|332>   Q  0.6645  13.94$  17.94$  10.83$
|333>   Q  -1.3290  13.86$  17.49$  11.54$
|334>   Q  0.6645  7.65$  8.11$  -0.47$
|335>   Q  0.6645  7.7$  7.86$  1.01$
|336>   Q  -1.3290  8.07$  7.97$  0.24$
|337>   Q  0.6645  4.48$  7.52$  12.38$
|338>   Q  0.6645  4.47$  9.02$  11.73$
|339>   Q  -1.3290  4.74$  8.21$  11.92$
|340>   Q  0.6645  17.65$  16.04$  11.95$
|341>   Q  0.6645  16.96$  16.66$  13.15$
|342>   Q  -1.3290  16.99$  16.36$  12.38$
|343>   Q  0.6645  4.05$  18.43$  8.19$
|344>   Q  0.6645  4.75$  17.29$  9.2$
|345>   Q  -1.3290  4.14$  17.69$  8.7$
|346>   Q  0.6645  16.7$  3.13$  7.2$
|347>   Q  0.6645  17.75$  4.14$  6.71$
|348>   Q  -1.3290  17.15$  3.57$  6.61$
|349>   Q  0.6645  14.84$  10$  1.89$
|350>   Q  0.6645  13.99$  9.18$  0.77$
|351>   Q  -1.3290  14.19$  9.53$  1.57$
|352>   Q  0.6645  5.55$  20.2$  16$
|353>   Q  0.6645  5.17$  20.02$  14.49$
|354>   Q  -1.3290  5.62$  19.88$  15.21$
|355>   Q  0.6645  10.87$  10.32$  16.24$
|356>   Q  0.6645  10.89$  10.12$  17.81$
|357>   Q  -1.3290  10.96$  10.54$  17.05$
|358>   Q  0.6645  19.51$  5.69$  6.66$
|359>   Q  0.6645  18.18$  6.18$  7.36$
|360>   Q  -1.3290  18.76$  5.58$  7.04$
|361>   Q  0.6645  11.22$  6.32$  17.52$
|362>   Q  0.6645  12.06$  7.62$  17.41$
|363>   Q  -1.3290  11.75$  6.88$  17.13$
|364>   Q  0.6645  3.83$  15.95$  7.68$
|365>   Q  0.6645  3.99$  14.56$  6.88$
|366>   Q  -1.3290  3.8$  15.08$  7.56$
|367>   Q  0.6645  16.9$  5.93$  0.5$
|368>   Q  0.6645  15.95$  6.73$  1.27$
|369>   Q  -1.3290  16.71$  6.57$  0.96$
|370>   Q  0.6645  10.01$  19.65$  16.01$
|371>   Q  0.6645  10.63$  18.29$  15.49$
|372>   Q  -1.3290  10.41$  18.89$  16.07$
|373>   Q  0.6645  15.96$  13.97$  13.78$
|374>   Q  0.6645  17.03$  14.95$  14.21$
|375>   Q  -1.3290  16.69$  14.17$  14.11$
|376>   Q  0.6645  16.8$  6.64$  4.32$
|377>   Q  0.6645  17.22$  7.18$  3.01$
|378>   Q  -1.3290  17.05$  7.24$  3.82$
|379>   Q  0.6645  17.28$  16.09$  9.22$
|380>   Q  0.6645  17.04$  17.61$  9.3$
|381>   Q  -1.3290  17.09$  16.86$  8.9$
|382>   Q  0.6645  19.73$  6.58$  9.91$
|383>   Q  0.6645  19.28$  7.79$  9.25$
|384>   Q  -1.3290  19.29$  7.3$  9.88$
|385>   Q  0.6645  11.74$  10.23$  21.7$
|386>   Q  0.6645  12.6$  11.46$  21.95$
|387>   Q  -1.3290  12.24$  10.85$  21.48$
|388>   Q  0.6645  2.68$  9.32$  15.44$
|389>   Q  0.6645  3.22$  9.3$  16.88$
|390>   Q  -1.3290  2.63$  9.16$  16.27$
|391>   Q  0.6645  14.2$  18.95$  8.26$
|392>   Q  0.6645  13.45$  19.79$  9.34$
|393>   Q  -1.3290  14.05$  19.26$  9.04$
|394>   Q  0.6645  11.93$  17.5$  13.21$
|395>   Q  0.6645  11.12$  17.43$  11.98$
|396>   Q  -1.3290  11.25$  17.6$  12.79$
|397>   Q  0.6645  13.48$  13.76$  0.56$
|398>   Q  0.6645  13.84$  12.82$  1.81$
|399>   Q  -1.3290  13.39$  13.1$  1.09$
|400>   Q  0.6645  14.12$  4.42$  16.37$
|401>   Q  0.6645  13.21$  5.6$  16.45$
|402>   Q  -1.3290  13.63$  5$  16.04$
|403>   Q  0.6645  6.84$  14.77$  12.78$
|404>   Q  0.6645  5.22$  14.43$  12.62$
|405>   Q  -1.3290  6.05$  14.32$  12.86$
|406>   Q  0.6645  6.94$  17.11$  17.04$
|407>   Q  0.6645  6.06$  18.34$  16.58$
|408>   Q  -1.3290  6.22$  17.6$  16.96$
|409>   Q  0.6645  2.71$  17.95$  12.16$
|410>   Q  0.6645  3.28$  18.37$  10.82$
|411>   Q  -1.3290  2.87$  18.5$  11.54$
|412>   Q  0.6645  12.66$  16.03$  4.13$
|413>   Q  0.6645  13.57$  16.5$  3.05$
|414>   Q  -1.3290  13.37$  16.31$  3.85$
|415>   Q  0.6645  7.76$  6.62$  14.44$
|416>   Q  0.6645  7.99$  5.79$  13.3$
|417>   Q  -1.3290  7.78$  5.89$  14.07$
|418>   Q  0.6645  8.42$  12.52$  19.15$
|419>   Q  0.6645  9.4$  12.8$  17.97$
|420>   Q  -1.3290  8.7$  12.45$  18.34$
|421>   Q  0.6645  10.27$  19.53$  12.76$
|422>   Q  0.6645  9.41$  20.68$  13.46$
|423>   Q  -1.3290  10.09$  20.33$  13.05$
|424>   Q  0.6645  3.68$  7.33$  16.63$
|425>   Q  0.6645  4.77$  7.56$  15.58$
|426>   Q  -1.3290  4.37$  7.12$  16.18$
|427>   Q  0.6645  16.43$  6.9$  9.08$
|428>   Q  0.6645  16.13$  6.76$  7.59$
|429>   Q  -1.3290  16.55$  7.02$  8.24$
|430>   Q  0.6645  8.25$  6.13$  21.11$
|431>   Q  0.6645  7.61$  6.09$  19.83$
|432>   Q  -1.3290  8.08$  5.76$  20.4$
|433>   Q  0.6645  5.37$  2.92$  4.38$
|434>   Q  0.6645  5.14$  3.06$  5.89$
|435>   Q  -1.3290  5.3$  3.35$  5.12$
|436>   Q  0.6645  9.94$  15.75$  3.51$
|437>   Q  0.6645  10.22$  17.29$  3.73$
|438>   Q  -1.3290  10.05$  16.45$  3.95$
|439>   Q  0.6645  1.13$  9.72$  4.12$
|440>   Q  0.6645  1.75$  10.6$  5.23$
|441>   Q  -1.3290  1.14$  10.24$  4.78$
|442>   Q  0.6645  16.19$  13.55$  19$
|443>   Q  0.6645  17.63$  13.69$  18.25$
|444>   Q  -1.3290  16.81$  13.83$  18.43$
|445>   Q  0.6645  15.99$  15.73$  1.26$
|446>   Q  0.6645  16.45$  15.61$  2.84$
|447>   Q  -1.3290  16.15$  15.98$  2.12$
|448>   Q  0.6645  8.52$  1.98$  5.99$
|449>   Q  0.6645  7.98$  2.84$  7.05$
|450>   Q  -1.3290  8.52$  2.63$  6.45$
|451>   Q  0.6645  5.37$  5.66$  13.82$
|452>   Q  0.6645  3.89$  6.12$  14.08$
|453>   Q  -1.3290  4.57$  5.92$  13.62$
|454>   Q  0.6645  17.22$  17.85$  15.3$
|455>   Q  0.6645  18.06$  16.71$  15.34$
|456>   Q  -1.3290  17.36$  17.06$  15.13$
|457>   Q  0.6645  3.85$  8.55$  18.69$
|458>   Q  0.6645  4.12$  9.99$  19.06$
|459>   Q  -1.3290  4.27$  9.26$  18.63$
|460>   Q  0.6645  1.55$  13.25$  18.81$
|461>   Q  0.6645  1.04$  11.98$  17.97$
|462>   Q  -1.3290  1.42$  12.42$  18.62$
|463>   Q  0.6645  17.84$  3.91$  10.36$
|464>   Q  0.6645  16.88$  3.75$  11.6$
|465>   Q  -1.3290  17.35$  4.17$  11$
|466>   Q  0.6645  4.57$  16.69$  15.98$
|467>   Q  0.6645  3.35$  17.15$  16.49$
|468>   Q  -1.3290  3.77$  16.73$  15.96$
|469>   Q  0.6645  14.45$  12.88$  16.78$
|470>   Q  0.6645  15.82$  13.15$  16.05$
|471>   Q  -1.3290  14.98$  12.93$  16.11$
|472>   Q  0.6645  6.37$  2.74$  9.04$
|473>   Q  0.6645  6.53$  3.8$  7.93$
|474>   Q  -1.3290  6.52$  3.03$  8.24$
|475>   Q  0.6645  5.22$  6.09$  17.76$
|476>   Q  0.6645  5.32$  4.62$  18.25$
|477>   Q  -1.3290  5.46$  5.47$  18.28$
|478>   Q  0.6645  1.52$  12.98$  14.23$
|479>   Q  0.6645  1.86$  13.58$  15.62$
|480>   Q  -1.3290  1.37$  13.22$  15.03$
|481>   Q  0.6645  19.96$  7.5$  4.65$
|482>   Q  0.6645  20.89$  6.28$  4.66$
|483>   Q  -1.3290  20.23$  6.73$  4.9$
|484>   Q  0.6645  11.74$  11.77$  19.91$
|485>   Q  0.6645  11.42$  12.27$  18.49$
|486>   Q  -1.3290  11.49$  12.34$  19.32$
|487>   Q  0.6645  6.8$  13.27$  18.08$
|488>   Q  0.6645  5.93$  14.12$  18.96$
|489>   Q  -1.3290  6.11$  13.67$  18.27$
|490>   Q  0.6645  5.76$  1.89$  15.68$
|491>   Q  0.6645  7.21$  2.48$  15.27$
|492>   Q  -1.3290  6.56$  1.88$  15.36$
|493>   Q  0.6645  14.14$  18.62$  13.05$
|494>   Q  0.6645  13.94$  18.87$  14.55$
|495>   Q  -1.3290  14.17$  19.09$  13.76$
|496>   Q  0.6645  13.54$  1.45$  10.3$
|497>   Q  0.6645  13.45$  2.82$  9.66$
|498>   Q  -1.3290  13.83$  2.21$  10.07$
|499>   Q  0.6645  17.44$  13.44$  2.39$
|500>   Q  0.6645  16.32$  13.42$  3.23$
|501>   Q  -1.3290  17.09$  13.62$  3.08$
|502>   Q  0.6645  9.69$  17.4$  17.2$
|503>   Q  0.6645  9.32$  15.9$  17.3$
|504>   Q  -1.3290  9.24$  16.75$  17.49$
|505>   Q  0.6645  19.98$  16.32$  11.1$
|506>   Q  0.6645  20.49$  15.79$  12.45$
|507>   Q  -1.3290  19.94$  15.86$  11.83$
|508>   Q  0.6645  14.23$  6.93$  2.94$
|509>   Q  0.6645  13.73$  6.86$  1.55$
|510>   Q  -1.3290  14.14$  6.57$  2.19$
|511>   Q  0.6645  7.27$  13.01$  21.13$
|512>   Q  0.6645  6.12$  12.45$  20.14$
|513>   Q  -1.3290  6.9$  12.49$  20.51$
|514>   Q  0.6645  13.77$  17.45$  5.69$
|515>   Q  0.6645  12.8$  18.38$  6.49$
|516>   Q  -1.3290  13.51$  17.96$  6.33$
|517>   Q  0.6645  14.58$  5.78$  6.05$
|518>   Q  0.6645  15.91$  4.93$  5.92$
|519>   Q  -1.3290  15.4$  5.62$  5.83$
|520>   Q  0.6645  3.39$  12.02$  19.39$
|521>   Q  0.6645  3.49$  11.72$  20.96$
|522>   Q  -1.3290  3.7$  11.68$  20.09$
|523>   Q  0.6645  8.68$  10.01$  16.21$
|524>   Q  0.6645  8.02$  11.15$  16.99$
|525>   Q  -1.3290  8.07$  10.58$  16.37$
|526>   Q  0.6645  12.25$  8.74$  5.24$
|527>   Q  0.6645  12.73$  7.26$  5.09$
|528>   Q  -1.3290  12.74$  8.1$  4.99$
|529>   Q  0.6645  7.85$  14.29$  4.91$
|530>   Q  0.6645  7.45$  15.54$  3.94$
|531>   Q  -1.3290  7.33$  14.85$  4.53$
|532>   Q  0.6645  11.03$  14.99$  0.56$
|533>   Q  0.6645  11.42$  14.04$  1.71$
|534>   Q  -1.3290  10.95$  14.61$  1.32$
|535>   Q  0.6645  2.45$  5.99$  9.03$
|536>   Q  0.6645  1.39$  7.03$  8.4$
|537>   Q  -1.3290  1.94$  6.69$  9.03$
|538>   Q  0.6645  5.2$  8.16$  6.22$
|539>   Q  0.6645  4.05$  7.53$  6.63$
|540>   Q  -1.3290  4.6$  8.06$  6.76$
|541>   Q  0.6645  10.83$  18.35$  7.03$
|542>   Q  0.6645  10.63$  19.78$  7.44$
|543>   Q  -1.3290  10.93$  19.17$  6.95$
|544>   Q  0.6645  5.96$  16.06$  9.86$
|545>   Q  0.6645  5.29$  15.19$  8.84$
|546>   Q  -1.3290  5.91$  15.62$  9.14$
|547>   Q  0.6645  18.42$  4.88$  12.62$
|548>   Q  0.6645  17.66$  4.78$  13.96$
|549>   Q  -1.3290  18.35$  4.86$  13.45$
|550>   Q  0.6645  3.73$  17.59$  5.32$
|551>   Q  0.6645  2.75$  16.38$  5.68$
|552>   Q  -1.3290  2.97$  17.18$  5.5$
|553>   Q  0.6645  2.18$  9.45$  12.97$
|554>   Q  0.6645  3.04$  10.62$  13.53$
|555>   Q  -1.3290  2.38$  10.09$  13.47$
|556>   Q  0.6645  11.79$  0.67$  5.03$
|557>   Q  0.6645  12.9$  1.27$  6.02$
|558>   Q  -1.3290  12.57$  0.91$  5.3$
|559>   Q  0.6645  5.83$  9.13$  19.64$
|560>   Q  0.6645  6.97$  10.18$  19.94$
|561>   Q  -1.3290  6.54$  9.45$  20$
|562>   Q  0.6645  1.02$  14.91$  6.64$
|563>   Q  0.6645  0.21$  14.37$  5.48$
|564>   Q  -1.3290  0.8$  14.87$  5.85$
|565>   Q  0.6645  18.05$  10.66$  7.12$
|566>   Q  0.6645  19.13$  11.73$  7.27$
|567>   Q  -1.3290  18.85$  10.95$  7.15$
|568>   Q  0.6645  18.25$  13.29$  12.99$
|569>   Q  0.6645  19.5$  13.49$  12.19$
|570>   Q  -1.3290  18.77$  13.13$  12.35$
|571>   Q  0.6645  5.19$  18.35$  3.96$
|572>   Q  0.6645  6.36$  18.11$  5.01$
|573>   Q  -1.3290  5.53$  18.28$  4.73$
|574>   Q  0.6645  12.92$  2.27$  4.13$
|575>   Q  0.6645  13.53$  3.01$  3$
|576>   Q  -1.3290  13.03$  2.96$  3.66$
|577>   Q  0.6645  11.9$  6.9$  2.52$
|578>   Q  0.6645  11.06$  8.08$  2.08$
|579>   Q  -1.3290  11.4$  7.31$  2$
|580>   Q  0.6645  13.34$  12.73$  18.89$
|581>   Q  0.6645  14.62$  11.78$  18.88$
|582>   Q  -1.3290  14.18$  12.52$  18.81$
|583>   Q  0.6645  18.02$  17.67$  5.57$
|584>   Q  0.6645  16.96$  17.75$  4.42$
|585>   Q  -1.3290  17.58$  17.41$  4.89$
|586>   Q  0.6645  13.87$  3.47$  14.15$
|587>   Q  0.6645  12.79$  2.44$  13.77$
|588>   Q  -1.3290  13.23$  3.13$  13.68$
|589>   Q  0.6645  15.67$  9.01$  4.02$
|590>   Q  0.6645  14.37$  9.39$  4.62$
|591>   Q  -1.3290  15.16$  9.51$  4.42$
|592>   Q  0.6645  15.85$  19.38$  9.92$
|593>   Q  0.6645  16.8$  19.24$  11.16$
|594>   Q  -1.3290  16.6$  19.36$  10.34$
|595>   Q  0.6645  1.27$  11.77$  12.92$
|596>   Q  0.6645  0.57$  12.8$  12.07$
|597>   Q  -1.3290  1.19$  12.51$  12.56$
|598>   Q  0.6645  6.82$  14.43$  16.64$
|599>   Q  0.6645  7.89$  14.33$  15.55$
|600>   Q  -1.3290  7.33$  14.7$  16.04$
|601>   Q  0.6645  21.45$  8.76$  11.69$
|602>   Q  0.6645  20.07$  8.17$  11.4$
|603>   Q  -1.3290  20.6$  8.78$  11.65$
|604>   Q  0.6645  18.43$  17.84$  7.62$
|605>   Q  0.6645  19.54$  18.85$  7.4$
|606>   Q  -1.3290  18.78$  18.46$  7.2$
|607>   Q  0.6645  3.37$  13.11$  4.5$
|608>   Q  0.6645  2.06$  12.98$  3.55$
|609>   Q  -1.3290  2.9$  13.03$  3.76$
|610>   Q  0.6645  4.01$  4.97$  5.46$
|611>   Q  0.6645  2.57$  5.77$  5.23$
|612>   Q  -1.3290  3.45$  5.65$  5.41$
|613>   Q  0.6645  0.17$  8.3$  13.96$
|614>   Q  0.6645  0.58$  8.18$  15.53$
|615>   Q  -1.3290  0.22$  7.93$  14.74$
|616>   Q  0.6645  14.05$  13.97$  15.11$
|617>   Q  0.6645  12.75$  14.14$  14.17$
|618>   Q  -1.3290  13.51$  14.35$  14.48$
|619>   Q  0.6645  9.92$  9.66$  2.35$
|620>   Q  0.6645  9.59$  8.92$  0.92$
|621>   Q  -1.3290  9.97$  9.47$  1.49$
|622>   Q  0.6645  20.38$  8.06$  15.91$
|623>   Q  0.6645  19.02$  8.18$  16.68$
|624>   Q  -1.3290  19.86$  8.07$  16.58$
|625>   Q  0.6645  3.79$  10.17$  7.16$
|626>   Q  0.6645  2.77$  11.35$  7.42$
|627>   Q  -1.3290  3.31$  10.84$  6.96$
|628>   Q  0.6645  12.85$  7.07$  14.2$
|629>   Q  0.6645  13.48$  7.88$  13$
|630>   Q  -1.3290  13.13$  7.77$  13.77$
|631>   Q  0.6645  19.38$  9.55$  5.22$
|632>   Q  0.6645  20.82$  9.72$  4.78$
|633>   Q  -1.3290  20.03$  9.52$  4.7$
|634>   Q  0.6645  8.14$  8.45$  18.64$
|635>   Q  0.6645  8.69$  8.02$  17.38$
|636>   Q  -1.3290  8.54$  7.89$  18.16$
|637>   Q  0.6645  13.35$  16.13$  15.04$
|638>   Q  0.6645  13.09$  17.12$  16.16$
|639>   Q  -1.3290  13.19$  16.88$  15.38$
|640>   Q  0.6645  18.96$  4.11$  8.58$
|641>   Q  0.6645  18.35$  2.8$  8.88$
|642>   Q  -1.3290  18.93$  3.39$  9$
|643>   Q  0.6645  18.58$  11.12$  12.75$
|644>   Q  0.6645  19.33$  9.85$  12.9$
|645>   Q  -1.3290  18.76$  10.4$  13.1$
|646>   Q  0.6645  11.13$  2.3$  11.52$
|647>   Q  0.6645  10.03$  2.2$  12.62$
|648>   Q  -1.3290  10.58$  1.9$  12.02$
|649>   Q  0.6645  6.74$  5.12$  4.5$
|650>   Q  0.6645  8.05$  5.46$  5.2$
|651>   Q  -1.3290  7.29$  5.65$  4.85$
|652>   Q  0.6645  5.51$  15.45$  20.98$
|653>   Q  0.6645  5.41$  16.35$  19.78$
|654>   Q  -1.3290  5.59$  15.63$  20.17$
|655>   Q  0.6645  8.13$  16.62$  13.15$
|656>   Q  0.6645  9.37$  15.76$  12.91$
|657>   Q  -1.3290  8.56$  15.95$  12.86$
|658>   Q  0.6645  17.37$  9.89$  1.51$
|659>   Q  0.6645  16.34$  10.31$  0.43$
|660>   Q  -1.3290  16.68$  10.28$  1.19$
|661>   Q  0.6645  2.23$  15.47$  19.24$
|662>   Q  0.6645  2.48$  14.72$  17.8$
|663>   Q  -1.3290  2.05$  15.01$  18.51$
|664>   Q  0.6645  15.52$  16.55$  8.23$
|665>   Q  0.6645  14.15$  16.58$  7.55$
|666>   Q  -1.3290  14.78$  16.21$  7.98$
|667> *
|668> 
|669>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.200000   11.790000   11.190000
  H      8.460000   12.510000   10.890000
  H     10.130000   12.290000   11.570000
  C      9.560000   10.870000   10.040000
  H      8.560000   10.390000    9.890000
  H      9.740000   11.560000    9.230000
  C     10.840000   10.020000   10.100000
  H     10.860000    9.370000    9.190000
  H     10.800000    9.260000   10.930000
  C     12.180000   10.760000   10.370000
  H     12.410000   10.630000   11.410000
  H     12.240000   11.840000   10.140000
  O     13.320000   10.030000    9.750000
  H     13.480000   10.360000    8.830000
  O      8.620000   11.000000   12.240000
  H      8.300000   11.570000   12.940000
  O      8.230000    7.410000   10.060000
  H      7.650000    6.770000    9.610000
  H      7.770000    8.280000    9.890000
  O      6.500000   11.690000    7.270000
  H      7.350000   11.900000    7.720000
  H      6.340000   10.750000    7.510000
  O     10.760000   14.950000    8.960000
  H     10.590000   15.390000    8.120000
  H     11.310000   14.200000    8.760000
  O     13.970000   11.670000    7.620000
  H     14.450000   12.360000    8.090000
  H     14.630000   11.020000    7.430000
  O     11.390000   12.460000    7.370000
  H     11.200000   12.930000    6.510000
  H     12.390000   12.360000    7.250000
  O     11.350000    9.910000    6.530000
  H     11.280000   10.650000    7.150000
  H     10.610000    9.350000    6.590000
  O     10.140000   16.520000    6.800000
  H      9.240000   16.400000    6.950000
  H     10.260000   16.470000    5.830000
  O      8.120000    8.140000   12.750000
  H      8.090000    9.050000   12.370000
  H      8.390000    7.580000   12.010000
  O      8.210000   13.410000    8.640000
  H      7.740000   14.270000    8.460000
  H      9.040000   13.860000    8.870000
  O     16.120000    9.920000    7.210000
  H     16.230000    9.090000    7.670000
  H     15.840000    9.730000    6.290000
  O      4.920000   13.210000    9.410000
  H      5.500000   12.740000    8.780000
  H      4.120000   13.370000    8.820000
  O      8.380000   12.860000   14.360000
  H      7.620000   13.090000   13.820000
  H      8.210000   12.080000   14.930000
  O     11.320000   12.760000   14.400000
  H     10.470000   12.960000   14.010000
  H     11.610000   11.850000   14.180000
  O      6.080000    9.410000    9.100000
  H      5.370000    8.830000    8.660000
  H      5.570000    9.880000    9.800000
  O     14.920000   13.660000    9.310000
  H     14.740000   14.470000    8.870000
  H     14.890000   14.000000   10.240000
  O      9.780000   17.290000   10.440000
  H     10.210000   16.670000    9.810000
  H      9.210000   16.650000   10.930000
  O     14.160000    7.890000   11.140000
  H     15.120000    7.980000   11.100000
  H     13.750000    8.680000   10.780000
  O      6.930000    5.970000    7.650000
  H      6.210000    6.140000    8.270000
  H      6.600000    5.990000    6.720000
  O      9.460000    7.880000    7.450000
  H      9.990000    7.540000    8.200000
  H      8.520000    7.630000    7.660000
  O     12.340000    7.370000    8.060000
  H     12.680000    7.930000    8.740000
  H     12.330000    7.960000    7.360000
  O     12.340000   11.440000    4.330000
  H     13.000000   10.970000    3.820000
  H     12.410000   11.080000    5.180000
  O     11.100000   10.040000   14.020000
  H     10.300000   10.000000   13.500000
  H     11.660000    9.220000   13.870000
  O      5.690000    6.090000   10.170000
  H      4.930000    5.510000   10.080000
  H      5.290000    6.740000   10.750000
  O      7.930000    4.940000   11.550000
  H      7.290000    5.540000   11.160000
  H      8.790000    4.850000   10.980000
  O      4.840000   13.540000    5.700000
  H      5.040000   12.650000    6.060000
  H      5.670000   13.930000    5.340000
  O      8.020000   12.220000    4.840000
  H      7.770000   11.830000    3.980000
  H      7.340000   11.870000    5.430000
  O     10.530000   13.420000    4.830000
  H      9.680000   12.870000    4.730000
  H     11.190000   13.110000    4.260000
  Q      2.000000   15.360000    8.680000
  Q      0.750000   16.080000    9.280000
  Q      1.190000   15.400000    8.990000
  Q      5.100000   12.320000   14.020000
  Q      5.080000   10.750000   14.460000
  Q      4.840000   11.490000   14.040000
  Q      9.690000    7.320000   15.620000
  Q      8.970000    8.140000   14.510000
  Q      9.180000    7.950000   15.300000
  Q      9.160000    0.660000   11.170000
  Q      7.750000    0.820000   10.570000
  Q      8.460000    0.400000   10.770000
  Q      8.720000   18.700000   10.400000
  Q      8.160000   20.100000   10.630000
  Q      8.140000   19.290000   10.350000
  Q     14.080000    5.040000    9.020000
  Q     13.270000    5.700000    7.890000
  Q     13.790000    5.140000    8.230000
  Q     17.490000   10.310000   17.200000
  Q     16.170000    9.650000   17.020000
  Q     16.860000    9.880000   17.480000
  Q      1.820000    7.870000   10.970000
  Q      1.300000    7.320000   12.330000
  Q      1.400000    7.910000   11.740000
  Q      6.390000    9.430000    4.380000
  Q      6.770000    7.830000    4.440000
  Q      6.630000    8.660000    4.750000
  Q      3.570000    4.210000   12.520000
  Q      2.970000    2.870000   12.170000
  Q      3.540000    3.480000   12.140000
  Q      9.350000   19.280000    5.290000
  Q      8.320000   18.240000    5.870000
  Q      8.570000   18.970000    5.460000
  Q     12.300000   16.400000   18.350000
  Q     13.470000   15.560000   17.790000
  Q     12.690000   15.720000   17.970000
  Q      8.670000    9.050000    4.690000
  Q      9.640000   10.140000    4.540000
  Q      9.340000    9.410000    4.380000
  Q      4.290000   13.630000   17.300000
  Q      3.770000   14.660000   16.320000
  Q      3.790000   13.890000   16.680000
  Q      1.120000   10.610000   16.430000
  Q      0.390000   11.740000   15.910000
  Q      0.420000   11.030000   16.310000
  Q     15.940000    2.700000    9.390000
  Q     16.440000    1.410000    8.910000
  Q     16.270000    2.230000    8.810000
  Q      7.110000   16.110000    5.970000
  Q      6.680000   16.600000    7.390000
  Q      7.180000   16.570000    6.700000
  Q      4.930000   11.210000   11.940000
  Q      4.650000   11.730000   10.600000
  Q      4.640000   11.130000   11.170000
  Q      1.250000    5.470000   14.020000
  Q      1.140000    4.890000   12.530000
  Q      1.460000    5.390000   13.180000
  Q     13.420000    6.390000   11.030000
  Q     13.260000    4.970000   11.670000
  Q     13.050000    5.610000   11.130000
  Q     18.810000   13.880000    6.940000
  Q     18.520000   13.680000    8.530000
  Q     18.930000   13.600000    7.800000
  Q      6.320000   18.010000   10.720000
  Q      5.650000   17.330000   11.930000
  Q      5.750000   17.520000   11.120000
  Q     19.440000    9.760000    2.950000
  Q     19.780000   10.610000    1.770000
  Q     19.510000    9.910000    2.160000
  Q     20.630000   12.690000    9.830000
  Q     21.140000   14.110000   10.240000
  Q     21.030000   13.260000   10.310000
  Q     12.550000    4.610000    4.680000
  Q     11.330000    5.270000    5.390000
  Q     12.170000    5.150000    5.220000
  Q      1.360000   13.190000    9.030000
  Q      2.260000   12.030000    9.380000
  Q      2.000000   12.660000    8.900000
  Q     10.190000    3.950000    9.170000
  Q     11.150000    4.950000    9.890000
  Q     10.460000    4.470000    9.790000
  Q     11.760000    4.540000   13.390000
  Q     11.270000    5.660000   12.500000
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  Q      6.090000   13.870000    3.230000
  Q      5.430000   13.600000    2.730000
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  Q     16.190000    8.540000   14.460000
  Q     16.620000    8.140000   13.880000
  Q      9.100000    4.200000   17.080000
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  Q      9.000000    5.670000    2.160000
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  Q      8.730000    3.280000   13.810000
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  Q      0.710000   16.070000   13.770000
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  Q     17.530000    7.410000   10.620000
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  Q      6.380000   16.450000   14.360000
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  Q      9.740000   11.490000    1.570000
  Q      9.630000   13.030000    1.430000
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  Q      6.760000   20.370000    8.830000
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  Q      8.690000    8.020000   17.380000
  Q      8.540000    7.890000   18.160000
  Q     13.350000   16.130000   15.040000
  Q     13.090000   17.120000   16.160000
  Q     13.190000   16.880000   15.380000
  Q     18.960000    4.110000    8.580000
  Q     18.350000    2.800000    8.880000
  Q     18.930000    3.390000    9.000000
  Q     18.580000   11.120000   12.750000
  Q     19.330000    9.850000   12.900000
  Q     18.760000   10.400000   13.100000
  Q     11.130000    2.300000   11.520000
  Q     10.030000    2.200000   12.620000
  Q     10.580000    1.900000   12.020000
  Q      6.740000    5.120000    4.500000
  Q      8.050000    5.460000    5.200000
  Q      7.290000    5.650000    4.850000
  Q      5.510000   15.450000   20.980000
  Q      5.410000   16.350000   19.780000
  Q      5.590000   15.630000   20.170000
  Q      8.130000   16.620000   13.150000
  Q      9.370000   15.760000   12.910000
  Q      8.560000   15.950000   12.860000
  Q     17.370000    9.890000    1.510000
  Q     16.340000   10.310000    0.430000
  Q     16.680000   10.280000    1.190000
  Q      2.230000   15.470000   19.240000
  Q      2.480000   14.720000   17.800000
  Q      2.050000   15.010000   18.510000
  Q     15.520000   16.550000    8.230000
  Q     14.150000   16.580000    7.550000
  Q     14.780000   16.210000    7.980000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.385480   22.279871   21.146035
   1 H     1.0000    0     1.008   15.987083   23.640474   20.579118
   2 H     1.0000    0     1.008   19.142926   23.224734   21.864131
   3 C     6.0000    0    12.011   18.065782   20.541323   18.972850
   4 H     1.0000    0     1.008   16.176056   19.634255   18.689391
   5 H     1.0000    0     1.008   18.405933   21.845234   17.442172
   6 C     6.0000    0    12.011   20.484631   18.935056   19.086234
   7 H     1.0000    0     1.008   20.522426   17.706734   17.366583
   8 H     1.0000    0     1.008   20.409042   17.498864   20.654707
   9 C     6.0000    0    12.011   23.016864   20.333453   19.596460
  10 H     1.0000    0     1.008   23.451501   20.087789   21.561775
  11 H     1.0000    0     1.008   23.130248   22.374357   19.161823
  12 O     8.0000    0    15.999   25.171152   18.953953   18.424830
  13 H     1.0000    0     1.008   25.473508   19.577563   16.686282
  14 O     8.0000    0    15.999   16.289439   20.786987   23.130248
  15 H     1.0000    0     1.008   15.684727   21.864131   24.453056
  16 O     8.0000    0    15.999   15.552446   14.002871   19.010645
  17 H     1.0000    0     1.008   14.456405   12.793446   18.160268
  18 H     1.0000    0     1.008   14.683172   15.646932   18.689391
  19 O     8.0000    0    15.999   12.283220   22.090899   13.738309
  20 H     1.0000    0     1.008   13.889487   22.487741   14.588686
  21 H     1.0000    0     1.008   11.980864   20.314556   14.191843
  22 O     8.0000    0    15.999   20.333453   28.251406   16.931946
  23 H     1.0000    0     1.008   20.012200   29.082885   15.344576
  24 H     1.0000    0     1.008   21.372803   26.834111   16.554001
  25 O     8.0000    0    15.999   26.399474   22.053104   14.399713
  26 H     1.0000    0     1.008   27.306543   23.357015   15.287884
  27 H     1.0000    0     1.008   27.646693   20.824782   14.040665
  28 O     8.0000    0    15.999   21.523981   23.545988   13.927282
  29 H     1.0000    0     1.008   21.164933   24.434159   12.302117
  30 H     1.0000    0     1.008   23.413707   23.357015   13.700514
  31 O     8.0000    0    15.999   21.448392   18.727186   12.339912
  32 H     1.0000    0     1.008   21.316111   20.125583   13.511542
  33 H     1.0000    0     1.008   20.049994   17.668939   12.453295
  34 O     8.0000    0    15.999   19.161823   31.218276   12.850138
  35 H     1.0000    0     1.008   17.461069   30.991509   13.133597
  36 H     1.0000    0     1.008   19.388590   31.123789   11.017103
  37 O     8.0000    0    15.999   15.344576   15.382371   24.094008
  38 H     1.0000    0     1.008   15.287884   17.102022   23.375912
  39 H     1.0000    0     1.008   15.854802   14.324124   22.695611
  40 O     8.0000    0    15.999   15.514652   25.341227   16.327234
  41 H     1.0000    0     1.008   14.626480   26.966392   15.987083
  42 H     1.0000    0     1.008   17.083124   26.191604   16.761871
  43 O     8.0000    0    15.999   30.462385   18.746083   13.624925
  44 H     1.0000    0     1.008   30.670255   17.177611   14.494199
  45 H     1.0000    0     1.008   29.933262   18.387035   11.886377
  46 O     8.0000    0    15.999    9.297453   24.963282   17.782323
  47 H     1.0000    0     1.008   10.393494   24.075111   16.591795
  48 H     1.0000    0     1.008    7.785672   25.265638   16.667385
  49 O     8.0000    0    15.999   15.835905   24.301878   27.136467
  50 H     1.0000    0     1.008   14.399713   24.736515   26.116015
  51 H     1.0000    0     1.008   15.514652   22.827892   28.213611
  52 O     8.0000    0    15.999   21.391700   24.112905   27.212056
  53 H     1.0000    0     1.008   19.785433   24.490851   26.475063
  54 H     1.0000    0     1.008   21.939720   22.393255   26.796317
  55 O     8.0000    0    15.999   11.489535   17.782323   17.196508
  56 H     1.0000    0     1.008   10.147829   16.686282   16.365028
  57 H     1.0000    0     1.008   10.525775   18.670494   18.519316
  58 O     8.0000    0    15.999   28.194714   25.813659   17.593350
  59 H     1.0000    0     1.008   27.854563   27.344337   16.761871
  60 H     1.0000    0     1.008   28.138022   26.456166   19.350796
  61 O     8.0000    0    15.999   18.481522   32.673365   19.728741
  62 H     1.0000    0     1.008   19.294104   31.501735   18.538213
  63 H     1.0000    0     1.008   17.404378   31.463940   20.654707
  64 O     8.0000    0    15.999   26.758522   14.909939   21.051549
  65 H     1.0000    0     1.008   28.572659   15.080015   20.975960
  66 H     1.0000    0     1.008   25.983734   16.402823   20.371248
  67 O     8.0000    0    15.999   13.095802   11.281665   14.456405
  68 H     1.0000    0     1.008   11.735199   11.602918   15.628035
  69 H     1.0000    0     1.008   12.472192   11.319460   12.698960
  70 O     8.0000    0    15.999   17.876809   14.891042   14.078460
  71 H     1.0000    0     1.008   18.878364   14.248535   15.495754
  72 H     1.0000    0     1.008   16.100467   14.418610   14.475302
  73 O     8.0000    0    15.999   23.319220   13.927282   15.231193
  74 H     1.0000    0     1.008   23.961727   14.985528   16.516206
  75 H     1.0000    0     1.008   23.300323   15.042220   13.908384
  76 O     8.0000    0    15.999   23.319220   21.618467    8.182514
  77 H     1.0000    0     1.008   24.566440   20.730296    7.218754
  78 H     1.0000    0     1.008   23.451501   20.938166    9.788781
  79 O     8.0000    0    15.999   20.975960   18.972850   26.493960
  80 H     1.0000    0     1.008   19.464179   18.897261   25.511303
  81 H     1.0000    0     1.008   22.034207   17.423275   26.210501
  82 O     8.0000    0    15.999   10.752542   11.508432   19.218515
  83 H     1.0000    0     1.008    9.316350   10.412391   19.048439
  84 H     1.0000    0     1.008    9.996651   12.736754   20.314556
  85 O     8.0000    0    15.999   14.985528    9.335247   21.826337
  86 H     1.0000    0     1.008   13.776104   10.469083   21.089344
  87 H     1.0000    0     1.008   16.610693    9.165172   20.749193
  88 O     8.0000    0    15.999    9.146274   25.586892   10.771439
  89 H     1.0000    0     1.008    9.524220   23.905036   11.451740
  90 H     1.0000    0     1.008   10.714747   26.323885   10.091138
  91 O     8.0000    0    15.999   15.155604   23.092453    9.146274
  92 H     1.0000    0     1.008   14.683172   22.355460    7.521110
  93 H     1.0000    0     1.008   13.870590   22.431049   10.261213
  94 O     8.0000    0    15.999   19.898816   25.360125    9.127377
  95 H     1.0000    0     1.008   18.292549   24.320775    8.938405
  96 H     1.0000    0     1.008   21.146035   24.774310    8.050233
  97 Q     0.6645    0     0.000    3.779452   29.026193   16.402823
  98 Q     0.6645    0     0.000    1.417295   30.386796   17.536659
  99 Q    -1.3290    0     0.000    2.248774   29.101782   16.988638
 100 Q     0.6645    0     0.000    9.637603   23.281426   26.493960
 101 Q     0.6645    0     0.000    9.599809   20.314556   27.325440
 102 Q    -1.3290    0     0.000    9.146274   21.712953   26.531755
 103 Q     0.6645    0     0.000   18.311446   13.832795   29.517522
 104 Q     0.6645    0     0.000   16.950843   15.382371   27.419926
 105 Q    -1.3290    0     0.000   17.347686   15.023323   28.912810
 106 Q     0.6645    0     0.000   17.309891    1.247219   21.108241
 107 Q     0.6645    0     0.000   14.645378    1.549575   19.974405
 108 Q    -1.3290    0     0.000   15.987083    0.755890   20.352350
 109 Q     0.6645    0     0.000   16.478412   35.337879   19.653152
 110 Q     0.6645    0     0.000   15.420165   37.983495   20.087789
 111 Q    -1.3290    0     0.000   15.382371   36.452817   19.558665
 112 Q     0.6645    0     0.000   26.607344    9.524220   17.045330
 113 Q     0.6645    0     0.000   25.076666   10.771439   14.909939
 114 Q    -1.3290    0     0.000   26.059323    9.713192   15.552446
 115 Q     0.6645    0     0.000   33.051310   19.483076   32.503290
 116 Q     0.6645    0     0.000   30.556872   18.235857   32.163139
 117 Q    -1.3290    0     0.000   31.860783   18.670494   33.032413
 118 Q     0.6645    0     0.000    3.439302   14.872145   20.730296
 119 Q     0.6645    0     0.000    2.456644   13.832795   23.300323
 120 Q    -1.3290    0     0.000    2.645617   14.947734   22.185385
 121 Q     0.6645    0     0.000   12.075350   17.820117    8.277000
 122 Q     0.6645    0     0.000   12.793446   14.796556    8.390384
 123 Q    -1.3290    0     0.000   12.528884   16.365028    8.976199
 124 Q     0.6645    0     0.000    6.746322    7.955747   23.659371
 125 Q     0.6645    0     0.000    5.612487    5.423514   22.997967
 126 Q    -1.3290    0     0.000    6.689631    6.576247   22.941275
 127 Q     0.6645    0     0.000   17.668939   36.433920    9.996651
 128 Q     0.6645    0     0.000   15.722521   34.468605   11.092692
 129 Q    -1.3290    0     0.000   16.194953   35.848105   10.317905
 130 Q     0.6645    0     0.000   23.243631   30.991509   34.676475
 131 Q     0.6645    0     0.000   25.454611   29.404139   33.618228
 132 Q    -1.3290    0     0.000   23.980625   29.706495   33.958379
 133 Q     0.6645    0     0.000   16.383926   17.102022    8.862816
 134 Q     0.6645    0     0.000   18.216960   19.161823    8.579357
 135 Q    -1.3290    0     0.000   17.650042   17.782323    8.277000
 136 Q     0.6645    0     0.000    8.106925   25.756967   32.692262
 137 Q     0.6645    0     0.000    7.124268   27.703385   30.840331
 138 Q    -1.3290    0     0.000    7.162062   26.248296   31.520632
 139 Q     0.6645    0     0.000    2.116493   20.049994   31.048200
 140 Q     0.6645    0     0.000    0.736993   22.185385   30.065543
 141 Q    -1.3290    0     0.000    0.793685   20.843679   30.821433
 142 Q     0.6645    0     0.000   30.122235    5.102261   17.744528
 143 Q     0.6645    0     0.000   31.067098    2.664514   16.837460
 144 Q    -1.3290    0     0.000   30.745844    4.214089   16.648487
 145 Q     0.6645    0     0.000   13.435953   30.443488   11.281665
 146 Q     0.6645    0     0.000   12.623371   31.369454   13.965076
 147 Q    -1.3290    0     0.000   13.568234   31.312762   12.661165
 148 Q     0.6645    0     0.000    9.316350   21.183830   22.563330
 149 Q     0.6645    0     0.000    8.787227   22.166488   20.031097
 150 Q    -1.3290    0     0.000    8.768329   21.032652   21.108241
 151 Q     0.6645    0     0.000    2.362158   10.336802   26.493960
 152 Q     0.6645    0     0.000    2.154288    9.240761   23.678268
 153 Q    -1.3290    0     0.000    2.759000   10.185624   24.906590
 154 Q     0.6645    0     0.000   25.360125   12.075350   20.843679
 155 Q     0.6645    0     0.000   25.057769    9.391939   22.053104
 156 Q    -1.3290    0     0.000   24.660926   10.601364   21.032652
 157 Q     0.6645    0     0.000   35.545749   26.229399   13.114699
 158 Q     0.6645    0     0.000   34.997728   25.851454   16.119364
 159 Q    -1.3290    0     0.000   35.772516   25.700275   14.739864
 160 Q     0.6645    0     0.000   11.943069   34.033968   20.257864
 161 Q     0.6645    0     0.000   10.676953   32.748954   22.544433
 162 Q    -1.3290    0     0.000   10.865925   33.108002   21.013755
 163 Q     0.6645    0     0.000   36.736276   18.443727    5.574692
 164 Q     0.6645    0     0.000   37.378783   20.049994    3.344815
 165 Q    -1.3290    0     0.000   36.868557   18.727186    4.081808
 166 Q     0.6645    0     0.000   38.985050   23.980625   18.576008
 167 Q     0.6645    0     0.000   39.948810   26.664036   19.350796
 168 Q    -1.3290    0     0.000   39.740941   25.057769   19.483076
 169 Q     0.6645    0     0.000   23.716063    8.711637    8.843918
 170 Q     0.6645    0     0.000   21.410597    9.958857   10.185624
 171 Q    -1.3290    0     0.000   22.997967    9.732090    9.864370
 172 Q     0.6645    0     0.000    2.570028   24.925488   17.064227
 173 Q     0.6645    0     0.000    4.270781   22.733405   17.725631
 174 Q    -1.3290    0     0.000    3.779452   23.923933   16.818563
 175 Q     0.6645    0     0.000   19.256309    7.464418   17.328789
 176 Q     0.6645    0     0.000   21.070446    9.354144   18.689391
 177 Q    -1.3290    0     0.000   19.766535    8.447076   18.500419
 178 Q     0.6645    0     0.000   22.223179    8.579357   25.303433
 179 Q     0.6645    0     0.000   21.297214   10.695850   23.621577
 180 Q    -1.3290    0     0.000   21.316111    9.845473   24.925488
 181 Q     0.6645    0     0.000   37.832317   19.974405   30.311207
 182 Q     0.6645    0     0.000   35.564646   20.276761   28.497070
 183 Q    -1.3290    0     0.000   36.320536   20.371248   29.914365
 184 Q     0.6645    0     0.000   21.335008   27.665591   32.541084
 185 Q     0.6645    0     0.000   20.484631   25.700275   30.273413
 186 Q    -1.3290    0     0.000   20.220070   26.815214   31.539529
 187 Q     0.6645    0     0.000    6.349480    7.162062   19.105131
 188 Q     0.6645    0     0.000    6.614041    7.067576   16.270542
 189 Q    -1.3290    0     0.000    6.576247    7.842363   17.668939
 190 Q     0.6645    0     0.000   28.478173   28.232508   11.943069
 191 Q     0.6645    0     0.000   27.174262   28.497070    9.278555
 192 Q    -1.3290    0     0.000   27.911255   27.722282   10.506877
 193 Q     0.6645    0     0.000    8.730535   25.303433    5.461309
 194 Q     0.6645    0     0.000   11.508432   26.210501    6.103815
 195 Q    -1.3290    0     0.000   10.261213   25.700275    5.158952
 196 Q     0.6645    0     0.000   32.597776   15.817008   25.341227
 197 Q     0.6645    0     0.000   30.594666   16.138261   27.325440
 198 Q    -1.3290    0     0.000   31.407248   15.382371   26.229399
 199 Q     0.6645    0     0.000   17.196508    7.936850   32.276522
 200 Q     0.6645    0     0.000   15.174501    8.787227   30.254515
 201 Q    -1.3290    0     0.000   15.835905    7.766774   31.350557
 202 Q     0.6645    0     0.000   19.898816   42.178687   16.289439
 203 Q     0.6645    0     0.000   17.971296   40.629112   17.631145
 204 Q    -1.3290    0     0.000   19.313001   40.855879   16.837460
 205 Q     0.6645    0     0.000   18.216960   10.884823    3.061356
 206 Q     0.6645    0     0.000   16.554001   11.659610    5.272336
 207 Q    -1.3290    0     0.000   17.007535   10.714747    4.081808
 208 Q     0.6645    0     0.000   17.272097    7.124268   27.041981
 209 Q     0.6645    0     0.000   15.231193    6.651836   25.303433
 210 Q    -1.3290    0     0.000   16.497309    6.198302   26.097118
 211 Q     0.6645    0     0.000   34.109557   26.626241    8.654946
 212 Q     0.6645    0     0.000   33.485947   29.177372    9.864370
 213 Q    -1.3290    0     0.000   34.393016   27.816769    9.750987
 214 Q     0.6645    0     0.000   28.024639   20.390145   28.969502
 215 Q     0.6645    0     0.000   26.928597   17.668939   29.366344
 216 Q    -1.3290    0     0.000   28.043536   18.802775   29.479728
 217 Q     0.6645    0     0.000   37.529961   18.708289   15.571343
 218 Q     0.6645    0     0.000   38.550413   17.385480   18.084679
 219 Q    -1.3290    0     0.000   38.493721   17.668939   16.459515
 220 Q     0.6645    0     0.000    2.551130   17.045330   12.339912
 221 Q     0.6645    0     0.000    0.359048   16.629590   14.059562
 222 Q    -1.3290    0     0.000    1.757445   16.308337   13.435953
 223 Q     0.6645    0     0.000   19.653152   14.985528   36.093769
 224 Q     0.6645    0     0.000   22.090899   15.930391   37.567756
 225 Q    -1.3290    0     0.000   20.957063   15.873700   36.396125
 226 Q     0.6645    0     0.000   29.857673   28.780529   33.542639
 227 Q     0.6645    0     0.000   29.819878   30.500180   30.991509
 228 Q    -1.3290    0     0.000   29.290755   29.838776   32.389906
 229 Q     0.6645    0     0.000   17.706734    8.088028   11.565124
 230 Q     0.6645    0     0.000   17.952398   10.979309   12.604473
 231 Q    -1.3290    0     0.000   17.971296    9.732090   11.451740
 232 Q     0.6645    0     0.000   28.440378    3.892836   22.412152
 233 Q     0.6645    0     0.000   31.274968    3.061356   23.375912
 234 Q    -1.3290    0     0.000   29.914365    3.987322   23.243631
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 473 Q     0.6645    0     0.000   30.840331   25.360125    6.103815
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 475 Q     0.6645    0     0.000   18.311446   32.881235   32.503290
 476 Q     0.6645    0     0.000   17.612248   30.046646   32.692262
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 478 Q     0.6645    0     0.000   37.756728   30.840331   20.975960
 479 Q     0.6645    0     0.000   38.720488   29.838776   23.527090
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 481 Q     0.6645    0     0.000   26.890803   13.095802    5.555795
 482 Q     0.6645    0     0.000   25.945940   12.963521    2.929076
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 484 Q     0.6645    0     0.000   13.738309   24.585337   39.929913
 485 Q     0.6645    0     0.000   11.565124   23.527090   38.059084
 486 Q    -1.3290    0     0.000   13.039110   23.602679   38.758283
 487 Q     0.6645    0     0.000   26.021529   32.975721   10.752542
 488 Q     0.6645    0     0.000   24.188495   34.733166   12.264323
 489 Q    -1.3290    0     0.000   25.530200   33.939481   11.961966
 490 Q     0.6645    0     0.000   27.552207   10.922617   11.432843
 491 Q     0.6645    0     0.000   30.065543    9.316350   11.187179
 492 Q    -1.3290    0     0.000   29.101782   10.620261   11.017103
 493 Q     0.6645    0     0.000    6.406172   22.714508   36.641790
 494 Q     0.6645    0     0.000    6.595144   22.147590   39.608660
 495 Q    -1.3290    0     0.000    6.991987   22.072001   37.964598
 496 Q     0.6645    0     0.000   16.402823   18.916159   30.632461
 497 Q     0.6645    0     0.000   15.155604   21.070446   32.106447
 498 Q    -1.3290    0     0.000   15.250090   19.993302   30.934817
 499 Q     0.6645    0     0.000   23.149145   16.516206    9.902165
 500 Q     0.6645    0     0.000   24.056214   13.719412    9.618706
 501 Q    -1.3290    0     0.000   24.075111   15.306782    9.429733
 502 Q     0.6645    0     0.000   14.834350   27.004186    9.278555
 503 Q     0.6645    0     0.000   14.078460   29.366344    7.445521
 504 Q    -1.3290    0     0.000   13.851693   28.062433    8.560459
 505 Q     0.6645    0     0.000   20.843679   28.326995    1.058247
 506 Q     0.6645    0     0.000   21.580672   26.531755    3.231432
 507 Q    -1.3290    0     0.000   20.692501   27.608899    2.494438
 508 Q     0.6645    0     0.000    4.629829   11.319460   17.064227
 509 Q     0.6645    0     0.000    2.626719   13.284775   15.873700
 510 Q    -1.3290    0     0.000    3.666069   12.642268   17.064227
 511 Q     0.6645    0     0.000    9.826576   15.420165   11.754097
 512 Q     0.6645    0     0.000    7.653391   14.229638   12.528884
 513 Q    -1.3290    0     0.000    8.692740   15.231193   12.774549
 514 Q     0.6645    0     0.000   20.465734   34.676475   13.284775
 515 Q     0.6645    0     0.000   20.087789   37.378783   14.059562
 516 Q    -1.3290    0     0.000   20.654707   36.226050   13.133597
 517 Q     0.6645    0     0.000   11.262768   30.349002   18.632700
 518 Q     0.6645    0     0.000    9.996651   28.704940   16.705179
 519 Q    -1.3290    0     0.000   11.168281   29.517522   17.272097
 520 Q     0.6645    0     0.000   34.808755    9.221864   23.848344
 521 Q     0.6645    0     0.000   33.372564    9.032891   26.380577
 522 Q    -1.3290    0     0.000   34.676475    9.184069   25.416817
 523 Q     0.6645    0     0.000    7.048678   33.240283   10.053343
 524 Q     0.6645    0     0.000    5.196747   30.953714   10.733644
 525 Q    -1.3290    0     0.000    5.612487   32.465495   10.393494
 526 Q     0.6645    0     0.000    4.119603   17.857912   24.509748
 527 Q     0.6645    0     0.000    5.744767   20.068892   25.567995
 528 Q    -1.3290    0     0.000    4.497548   19.067337   25.454611
 529 Q     0.6645    0     0.000   22.279871    1.266117    9.505322
 530 Q     0.6645    0     0.000   24.377467    2.399952   11.376151
 531 Q    -1.3290    0     0.000   23.753858    1.719651   10.015549
 532 Q     0.6645    0     0.000   11.017103   17.253200   37.114221
 533 Q     0.6645    0     0.000   13.171391   19.237412   37.681139
 534 Q    -1.3290    0     0.000   12.358809   17.857912   37.794523
 535 Q     0.6645    0     0.000    1.927521   28.175817   12.547782
 536 Q     0.6645    0     0.000    0.396842   27.155365   10.355699
 537 Q    -1.3290    0     0.000    1.511781   28.100228   11.054898
 538 Q     0.6645    0     0.000   34.109557   20.144481   13.454850
 539 Q     0.6645    0     0.000   36.150461   22.166488   13.738309
 540 Q    -1.3290    0     0.000   35.621338   20.692501   13.511542
 541 Q     0.6645    0     0.000   34.487502   25.114460   24.547542
 542 Q     0.6645    0     0.000   36.849660   25.492406   23.035762
 543 Q    -1.3290    0     0.000   35.470160   24.812104   23.338118
 544 Q     0.6645    0     0.000    9.807679   34.676475    7.483315
 545 Q     0.6645    0     0.000   12.018658   34.222940    9.467528
 546 Q    -1.3290    0     0.000   10.450186   34.544194    8.938405
 547 Q     0.6645    0     0.000   24.415262    4.289678    7.804569
 548 Q     0.6645    0     0.000   25.567995    5.688076    5.669178
 549 Q    -1.3290    0     0.000   24.623132    5.593589    6.916398
 550 Q     0.6645    0     0.000   22.487741   13.039110    4.762110
 551 Q     0.6645    0     0.000   20.900371   15.268987    3.930630
 552 Q    -1.3290    0     0.000   21.542878   13.813898    3.779452
 553 Q     0.6645    0     0.000   25.208947   24.056214   35.696927
 554 Q     0.6645    0     0.000   27.627796   22.260974   35.678029
 555 Q    -1.3290    0     0.000   26.796317   23.659371   35.545749
 556 Q     0.6645    0     0.000   34.052865   33.391461   10.525775
 557 Q     0.6645    0     0.000   32.049755   33.542639    8.352590
 558 Q    -1.3290    0     0.000   33.221385   32.900132    9.240761
 559 Q     0.6645    0     0.000   26.210501    6.557350   26.739625
 560 Q     0.6645    0     0.000   24.169597    4.610932   26.021529
 561 Q    -1.3290    0     0.000   25.001077    5.914843   25.851454
 562 Q     0.6645    0     0.000   29.612009   17.026432    7.596699
 563 Q     0.6645    0     0.000   27.155365   17.744528    8.730535
 564 Q    -1.3290    0     0.000   28.648248   17.971296    8.352590
 565 Q     0.6645    0     0.000   29.952159   36.622892   18.746083
 566 Q     0.6645    0     0.000   31.747399   36.358331   21.089344
 567 Q    -1.3290    0     0.000   31.369454   36.585098   19.539768
 568 Q     0.6645    0     0.000    2.399952   22.242077   24.415262
 569 Q     0.6645    0     0.000    1.077144   24.188495   22.808994
 570 Q    -1.3290    0     0.000    2.248774   23.640474   23.734960
 571 Q     0.6645    0     0.000   12.887932   27.268748   31.445043
 572 Q     0.6645    0     0.000   14.909939   27.079775   29.385241
 573 Q    -1.3290    0     0.000   13.851693   27.778974   30.311207
 574 Q     0.6645    0     0.000   40.534626   16.554001   22.090899
 575 Q     0.6645    0     0.000   37.926804   15.439063   21.542878
 576 Q    -1.3290    0     0.000   38.928358   16.591795   22.015309
 577 Q     0.6645    0     0.000   34.827653   33.712714   14.399713
 578 Q     0.6645    0     0.000   36.925249   35.621338   13.983973
 579 Q    -1.3290    0     0.000   35.489057   34.884344   13.606028
 580 Q     0.6645    0     0.000    6.368377   24.774310    8.503768
 581 Q     0.6645    0     0.000    3.892836   24.528645    6.708528
 582 Q    -1.3290    0     0.000    5.480206   24.623132    7.105370
 583 Q     0.6645    0     0.000    7.577802    9.391939   10.317905
 584 Q     0.6645    0     0.000    4.856596   10.903720    9.883268
 585 Q    -1.3290    0     0.000    6.519555   10.676953   10.223418
 586 Q     0.6645    0     0.000    0.321253   15.684727   26.380577
 587 Q     0.6645    0     0.000    1.096041   15.457960   29.347447
 588 Q    -1.3290    0     0.000    0.415740   14.985528   27.854563
 589 Q     0.6645    0     0.000   26.550652   26.399474   28.553762
 590 Q     0.6645    0     0.000   24.094008   26.720728   26.777419
 591 Q    -1.3290    0     0.000   25.530200   27.117570   27.363234
 592 Q     0.6645    0     0.000   18.746083   18.254754    4.440856
 593 Q     0.6645    0     0.000   18.122474   16.856357    1.738548
 594 Q    -1.3290    0     0.000   18.840570   17.895706    2.815692
 595 Q     0.6645    0     0.000   38.512619   15.231193   30.065543
 596 Q     0.6645    0     0.000   35.942591   15.457960   31.520632
 597 Q    -1.3290    0     0.000   37.529961   15.250090   31.331659
 598 Q     0.6645    0     0.000    7.162062   19.218515   13.530439
 599 Q     0.6645    0     0.000    5.234541   21.448392   14.021768
 600 Q    -1.3290    0     0.000    6.254994   20.484631   13.152494
 601 Q     0.6645    0     0.000   24.282981   13.360364   26.834111
 602 Q     0.6645    0     0.000   25.473508   14.891042   24.566440
 603 Q    -1.3290    0     0.000   24.812104   14.683172   26.021529
 604 Q     0.6645    0     0.000   36.622892   18.046885    9.864370
 605 Q     0.6645    0     0.000   39.344098   18.368138    9.032891
 606 Q    -1.3290    0     0.000   37.851214   17.990193    8.881713
 607 Q     0.6645    0     0.000   15.382371   15.968186   35.224495
 608 Q     0.6645    0     0.000   16.421720   15.155604   32.843440
 609 Q    -1.3290    0     0.000   16.138261   14.909939   34.317427
 610 Q     0.6645    0     0.000   25.227844   30.481283   28.421481
 611 Q     0.6645    0     0.000   24.736515   32.352111   30.537974
 612 Q    -1.3290    0     0.000   24.925488   31.898577   29.063988
 613 Q     0.6645    0     0.000   35.829207    7.766774   16.213850
 614 Q     0.6645    0     0.000   34.676475    5.291233   16.780768
 615 Q    -1.3290    0     0.000   35.772516    6.406172   17.007535
 616 Q     0.6645    0     0.000   35.111112   21.013755   24.094008
 617 Q     0.6645    0     0.000   36.528406   18.613802   24.377467
 618 Q    -1.3290    0     0.000   35.451262   19.653152   24.755412
 619 Q     0.6645    0     0.000   21.032652    4.346370   21.769645
 620 Q     0.6645    0     0.000   18.953953    4.157397   23.848344
 621 Q    -1.3290    0     0.000   19.993302    3.590480   22.714508
 622 Q     0.6645    0     0.000   12.736754    9.675398    8.503768
 623 Q     0.6645    0     0.000   15.212295   10.317905    9.826576
 624 Q    -1.3290    0     0.000   13.776104   10.676953    9.165172
 625 Q     0.6645    0     0.000   10.412391   29.196269   39.646454
 626 Q     0.6645    0     0.000   10.223418   30.897022   37.378783
 627 Q    -1.3290    0     0.000   10.563569   29.536419   38.115776
 628 Q     0.6645    0     0.000   15.363473   31.407248   24.849899
 629 Q     0.6645    0     0.000   17.706734   29.782084   24.396364
 630 Q    -1.3290    0     0.000   16.176056   30.141132   24.301878
 631 Q     0.6645    0     0.000   32.824543   18.689391    2.853486
 632 Q     0.6645    0     0.000   30.878125   19.483076    0.812582
 633 Q    -1.3290    0     0.000   31.520632   19.426385    2.248774
 634 Q     0.6645    0     0.000    4.214089   29.234063   36.358331
 635 Q     0.6645    0     0.000    4.686521   27.816769   33.637125
 636 Q    -1.3290    0     0.000    3.873939   28.364789   34.978831
 637 Q     0.6645    0     0.000   29.328550   31.274968   15.552446
 638 Q     0.6645    0     0.000   26.739625   31.331659   14.267432
 639 Q    -1.3290    0     0.000   27.930152   30.632461   15.080015

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.075174404457     0.00000000     0.00000000
 H      1   2   0     1.122185367932   111.49998893     0.00000000
 C      1   2   3     1.516080472798   110.98652155   237.89334705
 H      4   1   2     1.119330156835    98.61158731   296.97496656
 H      4   1   2     1.079166344916   102.76494624    48.62099251
 C      4   1   2     1.537693077308   120.23203845   163.54707880
 H      7   4   1     1.118481112938   107.72096236   175.80362054
 H      7   4   1     1.126099462747   111.85493367    64.48576172
 C      7   4   1     1.554380905698   117.46613159   305.77649167
 H     10   7   4     1.073033084299   107.18518180    99.98233811
 H     10   7   4     1.105848090833   118.39792316   337.70445554
 O     10   7   4     1.488925787271   110.75115871   208.56936703
 H     13  10   7     0.990403957989   110.31224252    90.88511737
 O      1   2   3     1.436314728742   107.12006245   119.66323520
 H     15   1   2     0.957757798193   109.99126200   305.78844470
 O      5   4   1     3.003031801363   121.07279375   237.43241319
 H     17   5   4     0.973909646733   133.74035861   213.00953262
 H     17   5   4     0.998699153900    34.56597610   181.60005839
 O      5   4   1     3.577429244583   117.17798806    98.49201865
 H     20   5   4     0.984428768373    41.02179410   352.99847684
 H     20   5   4     0.983259884263    64.37615727   153.87505963
 O      6   4   1     3.550408427209   135.68365885    26.15269336
 H     23   6   4     0.963379468330   116.85298636   197.67847795
 H     23   6   4     0.951314879522    55.20242203   106.03532509
 O     14  13  10     1.849405309823   152.44580036    65.52236386
 H     26  14  13     0.963016095400   108.67914757    17.45613679
 H     26  14  13     0.945621488758    80.18233648   119.07977523
 O     25  23   6     2.228474814756   140.12630962    61.67270816
 H     29  25  23     0.998298552538    99.37523963    47.77202392
 H     29  25  23     1.012126474310   100.75246525   147.44166750
 O     29  25  23     2.685088452919   159.40940468   247.18023971
 H     32  29  25     0.967935948294    22.27757373     4.98087716
 H     32  29  25     0.929946235005   124.30228535    64.25786722
 O     24  23   6     1.794937324811   166.65305286   134.94941431
 H     35  24  23     0.920271699011    92.47736969   287.97105502
 H     35  24  23     0.978672570373   131.75765230   173.93225899
 O     17   5   4     2.789462313780    78.41814236    82.97623531
 H     38  17   5     0.986610358754    82.59706004     8.96464095
 H     38  17   5     0.966488489326    25.70923759   221.14206488
 O     21  20   5     1.966240066726   139.05717874   233.73325202
 H     41  21  20     0.996443676281   111.83775329   344.69590903
 H     41  21  20     0.971750996912   147.13545399   209.33709253
 O     28  26  14     1.865073725084   170.64551323   255.78845758
 H     44  28  26     0.955300999685   123.20395406   107.32360542
 H     44  28  26     0.980255068847    89.81823249   219.41466433
 O     20   5   4     3.063723225097    88.03403800   258.97361522
 H     47  20   5     0.976831612920     5.49274649    34.79328359
 H     47  20   5     1.006826698097    94.54811061   198.06031505
 O     16  15   1     1.920130203918   157.88308095   297.32945145
 H     50  16  15     0.960260381355    73.26568867   136.77495187
 H     50  16  15     0.980917937444    83.58624446   252.44408492
 O     50  16  15     2.941972127672    91.65348892   350.25737881
 H     53  50  16     0.956347217280    25.72921291    66.63120168
 H     53  50  16     0.980102035504   108.91692657   326.31219091
 O     22  20   5     2.095542889086   144.75674972    45.69478473
 H     56  22  20     1.016907075401    97.06772202   142.24585997
 H     56  22  20     0.985393322486   107.35058956    36.64506136
 O     27  26  14     1.843719067537   162.78620336   307.80996780
 H     59  27  26     0.939201788755   104.43288460   258.79678294
 H     59  27  26     0.990656348084   148.81114537    33.24944443
 O     23   6   4     2.937073373275   128.79502605   313.20250491
 H     62  23   6     0.982954729375    13.72278923   192.05184516
 H     62  23   6     0.987218314255    85.77139943     2.68101437
 O     13  10   7     2.686503303553   114.48780665   281.29402687
 H     65  13  10     0.965038859321   102.43352445   223.56538984
 H     65  13  10     0.960104161016    10.58885480   355.91531975
 O     18  17   5     2.236067977500   146.29194296    54.23101991
 H     68  18  17     0.965246082613    67.30352680   226.46130537
 H     68  18  17     0.987015704029   157.86687573   315.61082712
 O     34  32  29     2.054993917266   154.56477144   262.25331263
 H     71  34  32     0.979285453788   105.42622716   354.92289442
 H     71  34  32     0.995087935813   142.81280389   139.41735396
 O     72  71  34     2.360296591533   121.22696194   324.17650240
 H     74  72  71     0.944245730729   105.84726947   119.00988436
 H     74  72  71     0.915532631860    89.31591156    18.88528732
 O     32  29  25     2.856746401065    74.16473383   192.70791067
 H     77  32  29     0.957392291592   112.71899785   145.11998473
 H     77  32  29     0.925742944883    27.23135771    68.45172583
 O     55  53  50     1.887273165178   146.05057350   343.88319269
 H     80  55  53     0.954986910905   108.22249485    49.26489426
 H     80  55  53     1.004241006930   130.17146203   188.93822594
 O     69  68  18     1.970507548831   144.26372981   324.36447539
 H     83  69  68     0.960260381355    97.68995640   237.00850456
 H     83  69  68     0.958592718520   132.55630980   128.93142931
 O     18  17   5     2.681585351989    92.98062963   201.62357540
 H     86  18  17     0.960052081921    37.81538379   110.56592584
 H     86  18  17     1.035664038190    75.39472230   280.13222768
 O     20   5   4     2.939897957413   160.89518255   295.51881618
 H     89  20   5     0.980663041008    28.07953884   220.23012327
 H     89  20   5     0.985190336940    88.19756238    82.28154752
 O     20   5   4     2.914824179946   112.10766476    42.87140681
 H     92  20   5     0.976831612920   121.86401554   124.73945714
 H     92  20   5     0.965919251283    19.57258695   125.66634045
 O     30  29  25     1.873872994629   164.47151699   225.46625789
 H     95  30  29     1.017349497469   104.21085051    17.61165772
 H     95  30  29     0.925526876973   102.09845835   262.27389766
 Q     49  47  20     2.911030745286   135.68247190   206.28881086
 Q     98  49  47     1.562337991601   151.55093252   295.85980641
 Q     99  98  49     0.860290648560    25.45372664   300.11044427
 Q     51  50  16     2.642593423136   129.96983789    90.42512900
 Q    101  51  50     1.630613381522   108.22006960   321.98256484
 Q    101  51  50     0.870000000000   124.38215348   305.54241338
 Q     82  80  55     3.248599698332    93.37924421   147.18950873
 Q    104  82  80     1.556566734837    65.68494510    52.22099701
 Q    105 104  82     0.839225833730    25.00205960   252.69073089
 Q     88  86  18     4.210593782354    97.73604245   218.07261325
 Q    107  88  86     1.540681667315    78.38493879    57.07683013
 Q    107  88  86     0.847112743382   102.21046322    63.76675411
 Q     62  23   6     1.764454589951   145.65850529   260.20242683
 Q    110  62  23     1.525286858266   161.91903123   214.18030966
 Q    110  62  23     0.828854631404   172.12950708    51.86312481
 Q     74  72  71     3.062368364518   127.00716917   222.96442527
 Q    113  74  72     1.539025665803    31.18558991    90.49704784
 Q    114 113  74     0.836420946653    24.10730956   171.53071656
 Q     55  53  50     6.787223290861   111.53861738   210.20121506
 Q    116  55  53     1.486741403204    43.75380491   133.38113285
 Q    116  55  53     0.812526922631    66.52743648   112.81403943
 Q     85  83  69     3.655981400390   129.94428601    76.31834204
 Q    119  85  83     1.556438241627   105.09738003   110.66829510
 Q    120 119  85     0.840357066966    25.66727178   135.16710663
 Q     93  92  20     2.797212898583   110.05495097   333.42559816
 Q    122  93  92     1.645600194458   136.51145689   265.72470921
 Q    122  93  92     0.887355622059   132.12237076   297.32912163
 Q     84  83  69     3.081103698352   122.00338218   167.30910063
 Q    125  84  83     1.509337603056   111.49487925   210.70743096
 Q    125  84  83     0.823528991597    91.41369533   225.48033632
 Q     37  35  24     3.002632178606    95.35209596   188.11624941
 Q    128  37  35     1.574452285717    60.91180375   294.89351719
 Q    128  37  35     0.856387762640    84.35133338   286.46071272
 Q     53  50  16     5.460082416960    99.58670663   179.31775539
 Q    131  53  50     1.545347857280    60.74885186   171.81147535
 Q    132 131  53     0.816333265278    24.51459601   334.19178734
 Q    124 122  93     2.077811348511    95.19985937   344.08001595
 Q    134 124 122     1.466799236433   142.34498716    17.45784980
 Q    135 134 124     0.805294977012    25.88479303   226.93501949
 Q    101  51  50     3.623616977552   100.15611769    61.60093598
 Q    137 101  51     1.513836186646    74.73889400    97.66916086
 Q    137 101  51     0.837854402626    64.89784012   123.92361904
 Q    139 137 101     4.236720429766   100.34094935    82.50060837
 Q    140 139 137     1.442289846043    74.55527256   155.05405927
 Q    141 140 139     0.815475321515    28.64487063   212.84402831
 Q    113  74  72     3.011992695874   168.66126242   117.84761930
 Q    143 113 115     1.464411144454   148.75396705   339.57507756
 Q    143 113 115     0.816210757096   127.57077851     9.33323220
 Q     36  35  24     2.362498677248   146.11117774   221.38907534
 Q    146  36  35     1.562497999999    80.36552451   200.38039707
 Q    147 146  36     0.852642949892    24.78863531    34.50579220
 Q    103 101  51     2.120495225177    95.19370737   278.96443913
 Q    149 103 101     1.464377000639   148.34418610   316.59516334
 Q    149 103 101     0.826680107418   156.97337044   256.27329706
 Q    120 119  85     2.506212281512   148.95132705   321.88499447
 Q    152 120 119     1.602685246703    68.99764076   317.40903094
 Q    152 120 119     0.869540108333    53.96204107   338.57754825
 Q     65  13  10     1.676215976538   122.74100716    82.78613880
 Q    155  65  13     1.565758602084   146.08401821   195.09483836
 Q    156 155  65     0.863307592924    25.42633050   168.20696038
 Q     60  59  27     4.542895552398    85.14242715   277.33530702
 Q    158  60  59     1.628557644052    56.05709869   314.21665625
 Q    159 158  60     0.841070746133    22.70326463   160.98447765
 Q    112 110 111     2.255593048402    98.67237731   218.40963382
 Q    161 112 110     1.541233272415   136.87992219    75.66648172
 Q    162 161 112     0.837973746605    24.38494006   184.61897743
 Q     46  44  28     4.910855322650   115.32430361   137.23833958
 Q    164  46  44     1.493485855306   135.05053006   245.63353419
 Q    164  46  44     0.807155499269   136.91830924   207.95165119
 Q    159 158  60     2.668745023415   112.35566188   173.25966302
 Q    167 159 158     1.563521665984    92.79267887    94.21339998
 Q    167 159 158     0.845754101379   113.60197730   106.08685292
 Q    114 113  74     3.465631255630   130.88453768   183.25616738
 Q    170 114 113     1.558236182355    66.88416378   137.92499098
 Q    170 114 113     0.852994724485    46.13792403   155.16107785
 Q    100  99  98     2.216889713089   145.19627760   158.07872057
 Q    173 100  99     1.509337603056   144.69333479   240.14693285
 Q    174 173 100     0.833606621855    25.79743799   282.15777666
 Q     88  86  18     2.458881859708   155.46827509   269.13114436
 Q    176  88  86     1.562049935181    77.07368469   181.56828041
 Q    177 176  88     0.846463230152    23.29848646    13.36489954
 Q    156 155  65     2.322347949813   122.45613740    84.74626946
 Q    179 156 155     1.512150786132    68.66924584    29.51892450
 Q    180 179 156     0.823832507249    25.64955389   196.94608106
 Q    116  55  53     2.795371173923   125.33411600   265.29364841
 Q    182 116  55     1.545056633266    64.18476428   349.03267906
 Q    183 182 116     0.851469318296    25.03190795    30.12600813
 Q    133 132 131     1.920650931325   120.01073439   167.19499377
 Q    185 133 132     1.650484777270   146.82155554   338.83903614
 Q    186 185 133     0.903659227807    24.73839609   199.07710961
 Q    127 125  84     2.061407286297   108.92170915   329.25564677
 Q    188 127 125     1.507348665704   165.20930166   135.30502839
 Q    189 188 127     0.846226919922    27.31798779   231.57609531
 Q     60  59  27     2.613866867306   126.00916030   323.91638644
 Q    191  60  59     1.576007614195   146.46043142   101.56812113
 Q    191  60  59     0.860523096727   139.56767880    63.07872762
 Q     91  89  20     2.719669097519    85.71709900   125.00640146
 Q    194  91  89     1.583319298183    52.25961868   189.39296058
 Q    194  91  89     0.851938964950    75.71007362   190.94474530
 Q     66  65  13     3.166243831419   130.57599737   118.12581838
 Q    197  66  65     1.501665741768    92.82095615   352.79533110
 Q    197  66  65     0.818962758616    82.33413485    14.59653394
 Q    104  82  80     3.494867665592   148.16272897   187.28645158
 Q    200 104  82     1.578701998478    64.96372715   240.03636014
 Q    201 200 104     0.866314030823    25.13974086   178.98101901
 Q    111 110  62     3.819083659728   103.08193649    68.35124832
 Q    203 111 110     1.488925787271     4.97611990   120.92140587
 Q    203 111 110     0.818657437516    23.29731832     3.56478376
 Q    171 170 114     4.160420651809    87.42286533   161.05535800
 Q    206 171 170     1.520328911782    64.50273124   175.32949612
 Q    207 206 171     0.839344982710    25.34011112   254.26078957
 Q    201 200 104     2.212803651479    93.86216176    88.59953153
 Q    209 201 200     1.440590156845   100.57824688   153.68460353
 Q    209 201 200     0.811295260679   117.39756510   128.96791115
 Q    158  60  59     2.488232304267    96.79636375   126.29594843
 Q    212 158  60     1.530032679390    75.14397923    61.68875147
 Q    213 212 158     0.867409937688    28.27624292    29.31145691
 Q    117 116  55     2.439528642996   111.35268307    13.17442561
 Q    215 117 116     1.566556733732    71.39452733   161.42789024
 Q    216 215 117     0.843623138611    25.42354249   343.06178526
 Q    167 159 158     3.302287086248    83.94512072   288.03207067
 Q    218 167 159     1.597028490666    83.71335558   213.52023610
 Q    219 218 167     0.873498712077    24.93202727   235.44326083
 Q    174 173 100     4.243901506868   105.15970588   213.51807671
 Q    221 174 173     1.490670989857    82.04339774   280.41646683
 Q    221 174 173     0.815414005276    88.39542613   256.04254275
 Q    104  82  80     3.603692550704   107.56133839   281.53868643
 Q    224 104  82     1.588238017427   133.43776082   333.50392000
 Q    224 104  82     0.850058821494   115.80279486   350.09599257
 Q    132 131  53     2.353592997950   146.29384257   171.15437846
 Q    227 132 131     1.628189178198    85.61641383   264.71701429
 Q    228 227 132     0.865158944934    21.35812773    15.80984861
 Q    171 170 114     2.314000864304   128.73309614   248.41159569
 Q    230 171 170     1.631042611338    68.74879420   169.71716927
 Q    230 171 170     0.883232698670    54.75240460   191.95019872
 Q    143 113 115     2.702332325973    95.33010533   216.36991782
 Q    233 143 113     1.644293161209    92.66109269   215.96376381
 Q    234 233 143     0.873727646352    22.07992419   106.77516316
 Q    235 234 233     2.180848458743    85.55432793   155.70901233
 Q    236 235 234     1.541492782987   131.33702014   252.25690948
 Q    237 236 235     0.836660026534    25.36231514   114.78307163
 Q    199 197  66     1.927615106809   125.16971461    80.59326470
 Q    239 199 197     1.575722056709   146.00314347   212.02908996
 Q    239 199 197     0.852408352845   163.64162389   250.14900465
 Q     38  17   5     2.403435041768   117.71991885    97.20784446
 Q    242  38  17     1.568247429457    95.27158307   189.81848001
 Q    243 242  38     0.848587060943    25.30484172   171.70996417
 Q    162 161 112     3.407638478477   139.00816690   170.41167240
 Q    245 162 161     1.540551849176    83.93785089   222.66902886
 Q    246 245 162     0.840119039184    24.52289798   102.05310927
 Q    247 246 245     1.934140636045    94.19627492   117.82725687
 Q    248 247 246     1.568024234507   118.62869128   273.82786673
 Q    249 248 247     0.852525659438    24.93246513   203.80381124
 Q    131  53  50     4.025444074882    97.51322916     0.35012024
 Q    251 131  53     1.611552046941   130.95327116   100.60196780
 Q    251 131  53     0.862670273048   120.61508747   123.44497055
 Q     66  65  13     2.522578046364   159.58609490   238.40056802
 Q    254  66  65     1.580917455151    58.77791552   296.38541380
 Q    254  66  65     0.863539228987    34.82977748   294.25712319
 Q    195 194  91     3.962587538465   124.97389180   240.68429443
 Q    257 195 194     1.584676623163    36.37640794    28.86587055
 Q    258 257 195     0.864638652849    24.74130374     4.39617448
 Q    123 122  93     2.943756104028    91.87145842   201.99954757
 Q    260 123 122     1.584329511181   139.46328022    86.28587245
 Q    261 260 123     0.858020978765    23.00250385   304.02440677
 Q     61  59  27     2.238436954663   154.24298534   169.21127779
 Q    263  61  59     1.551966494484    79.02967795   167.68448627
 Q    264 263  61     0.854458893101    26.07708809   323.83083408
 Q     47  20   5     2.060752289820   172.90280754   262.60470004
 Q    266  47  48     1.551193089206   143.21084242   332.55423707
 Q    266  47  48     0.846817571854   155.95878020    15.42348367
 Q    159 158  60     2.250199991112   165.20599722   296.22659641
 Q    269 159 160     1.506353212231    63.19039258   165.36824738
 Q    270 269 159     0.818596359630    28.32081479   290.34440553
 Q    162 161 112     2.602806177955   119.53820023    15.31503897
 Q    272 162 161     1.590911688310    75.35820962   228.13519860
 Q    273 272 162     0.850940655980    22.85367494    18.70413964
 Q     93  92  20     3.131229790354   124.05210838   201.57152391
 Q    275  93  92     1.550258043037    85.23897049   287.80458470
 Q    276 275  93     0.832466215531    24.41841038   336.58102964
 Q     78  77  32     2.535527558517   122.25987105   246.30973273
 Q    278  78  77     1.601936328323    81.90151176   348.99195298
 Q    278  78  77     0.873269717785    79.09986885   324.97397942
 Q     86  18  17     2.123228673506   110.71128458   172.57235343
 Q    281  86  18     1.486505970388   155.99888618   288.85223706
 Q    282 281  86     0.817679643870    25.05617083   158.92063236
 Q    185 133 132     3.003431370949    81.13974491   118.92719299
 Q    284 185 133     1.614744561843    87.25926230    87.11716527
 Q    285 284 185     0.869770084563    24.23312285   240.67720147
 Q    207 206 171     2.647300511842   105.31877892   196.27555903
 Q    287 207 206     1.543437721452   111.02747190   215.65489848
 Q    288 287 207     0.842674314311    24.18036922    22.16584301
 Q    196 194  91     2.074150428489    99.96230541   100.57918364
 Q    290 196 194     1.561793840428   139.08087172   165.24675032
 Q    290 196 194     0.834625664595   159.08720350   186.04149078
 Q    145 143 113     2.201681175829    84.26414883   312.61753653
 Q    293 145 143     1.568279311857   118.27067981    87.71070499
 Q    294 293 145     0.852877482409    23.88524395   145.37244528
 Q    111 110  62     2.296279599700   102.33121482   155.08486133
 Q    296 111 110     1.639085110664   113.45500890   242.47708575
 Q    296 111 110     0.865505632564   126.12518920   223.60789817
 Q    200 104  82     2.356034804497    88.87823218   102.79821389
 Q    299 200 104     1.559326777812    85.58674389   265.34694075
 Q    299 200 104     0.844570896965    69.14471565   282.56780762
 Q    295 294 293     1.982801049021   100.61111236   124.97917332
 Q    302 295 294     1.520032894381   149.67335043    53.58325431
 Q    303 302 295     0.837317144217    25.06414135   181.53391199
 Q    265 264 263     1.842959576334   104.03891000   256.47775867
 Q    305 265 264     1.476685477683   148.26963114   181.02186505
 Q    305 265 264     0.817190308313   161.58150975   118.94818089
 Q    287 207 206     3.180707468473    84.88371086   310.08717664
 Q    308 287 207     1.501798921294    38.51443669   320.58758972
 Q    308 287 207     0.836719785830    60.80667374   343.92150717
 Q     85  83  69     1.980252509151   159.35883682   175.11282074
 Q    311  85  83     1.634808857329    92.09950523   173.28640946
 Q    311  85  83     0.869079973305    75.79908895   160.85547933
 Q    263  61  59     2.255327027285   117.14238217   325.74310033
 Q    314 263  61     1.516739924971    72.75864579   180.47570203
 Q    315 314 263     0.826922003577    25.64241127   330.16289236
 Q    147 146  36     3.302393071698   127.81419869   146.85305913
 Q    317 147 146     1.676215976538    55.70265600   149.94071708
 Q    318 317 147     0.884364178379    20.55611892   242.17699434
 Q    145 143 113     1.893937696969   114.97524330    34.67859945
 Q    320 145 143     1.537107673522   137.58888151    72.15051575
 Q    321 320 145     0.833606621855    25.48144928   164.89487952
 Q    278  78  77     2.577537584595    67.40883503   194.54800174
 Q    323 278  78     1.627667042119   160.42923670    33.34805422
 Q    323 278  78     0.863597128295   142.71327907     1.59724664
 Q    272 162 161     2.833654883715   132.72182410    81.79566794
 Q    326 272 162     1.567450158697    54.18656722   351.80007223
 Q    326 272 162     0.855219270129    31.90871507   338.01389238
 Q     80  55  53     2.249377691718    79.89677971   293.79741717
 Q    329  80  55     1.582813949901   164.13927486   221.20829727
 Q    329  80  55     0.844156383616   165.59133812   320.93155140
 Q    321 320 145     2.345762136279   162.45742126   352.45099532
 Q    332 321 320     1.580822570689    64.15946827   290.86195332
 Q    332 321 320     0.847938677028    40.63265728   303.62604499
 Q    301 299 200     1.997047821160   122.90629748    92.59458916
 Q    335 301 299     1.551676512679   147.48011618    72.47372201
 Q    336 335 301     0.849764673307    25.34947071   155.86751298
 Q    319 318 317     2.040612653102    90.09842214   128.15018164
 Q    338 319 318     1.611738192139   165.55764841   316.05816825
 Q    339 338 319     0.876869431558    23.38446719   106.72633285
 Q    324 323 278     4.370755083507    93.98097187   193.58009216
 Q    341 324 323     1.461300790392    29.25406454    60.73533621
 Q    341 324 323     0.810740402348    38.91652099    12.54635528
 Q    251 131  53     4.224855027099    67.94622590   273.78314359
 Q    344 251 131     1.582529620576    85.14725207    43.60900233
 Q    344 251 131     0.860929730001    68.29798418    26.85255397
 Q    264 263  61     2.250422182614    74.79178279   113.75978617
 Q    347 264 263     1.513340675459   119.49178580    43.15228018
 Q    347 264 263     0.825711814134   145.28331000    35.10239915
 Q    342 341 324     3.167506906070   108.50389209   205.80662464
 Q    350 342 341     1.477870089013    38.03392999    69.79266472
 Q    350 342 341     0.820060973343    58.25950226    93.41546604
 Q    271 270 269     1.939123513343    90.32485697   194.26834232
 Q    353 271 270     1.540908822741   151.68069830   117.99848175
 Q    354 353 271     0.851469318296    25.52280488   190.19446409
 Q    254  66  65     2.456216602826   170.77721648    16.48603622
 Q    356 254 256     1.449896548034    64.63293595   169.53954761
 Q    357 356 254     0.798185442112    28.89622151    28.26722565
 Q    225 224 104     2.560253893660   125.89545044   133.67352879
 Q    359 225 224     1.521512405470   134.12255220   228.39899343
 Q    359 225 224     0.826317130405   110.49154845   238.92484775
 Q    140 139 137     2.253397434986    91.88178783   286.03370004
 Q    362 140 139     1.538050714378    80.74510812    74.64814062
 Q    362 140 139     0.846758525201    68.69399472    98.49738033
 Q    306 305 265     2.773553677144   142.49056430    40.34828741
 Q    365 306 305     1.560288434874    60.63354111   157.62441553
 Q    365 306 305     0.852642949892    42.96597474   178.59082343
 Q    307 305 265     2.552234315262    92.24222866   236.39501168
 Q    368 307 305     1.474415138284    82.49503908   265.37937578
 Q    368 307 305     0.805481222624   107.31937312   255.26252205
 Q    280 278  78     3.767465991884   116.67922598   281.13783353
 Q    371 280 278     1.604898750700    18.17912724    55.10002246
 Q    371 280 278     0.851234397801    41.64534819    62.95570390
 Q    240 239 199     2.269647549731   129.86580326   259.76253242
 Q    374 240 239     1.492280134559    84.78416857    94.34016927
 Q    374 240 239     0.827888881433    63.53109754   111.23193992
 Q     51  50  16     2.124241040937   139.05675671   233.70717829
 Q    377  51  50     1.663009320479   104.06986169   201.23652171
 Q    378 377  51     0.870976463517    21.72081150     1.48582312
 Q    251 131  53     2.639052860403   111.48275946   329.10258232
 Q    380 251 131     1.580790941270   119.78779141   234.79682834
 Q    381 380 251     0.847112743382    23.73948699   261.60496814
 Q    247 246 245     1.921301642117   105.91463014   231.33597207
 Q    383 247 246     1.515552704461   138.35367365   130.92418324
 Q    384 383 247     0.838689453850    25.84919789   176.36933720
 Q    192 191  60     2.114071900386   136.57005677    45.27789323
 Q    386 192 191     1.488421983175    84.96247330   133.72198911
 Q    386 192 191     0.812957563468    64.61438049   115.53267576
 Q    105 104  82     1.944067900049    84.35800731   148.69454109
 Q    389 105 104     1.428775699681   112.50322293   255.76227609
 Q    390 389 105     0.804363102088    28.59227596   146.07836485
 Q    284 185 133     3.007025107976    84.89706617   175.91621317
 Q    392 284 185     1.559230579485    69.97153354    15.62388217
 Q    392 284 185     0.859883713068    95.32799872    17.90021006
 Q    370 368 307     2.164763266503   120.00614379   256.86370008
 Q    395 370 368     1.597529342454   151.57337182   287.56912625
 Q    396 395 370     0.867755725997    23.18587065   122.46108654
 Q    363 362 140     2.038381711064    88.68040076   140.34447662
 Q    398 363 362     1.530849437404    95.71618575    66.80237815
 Q    399 398 363     0.844748483278    25.50079361   158.77347478
 Q    254  66  65     1.960025510038    70.86037402    42.56180485
 Q    401 254  66     1.526335480817   154.31268182   140.10333108
 Q    402 401 254     0.816394512475    24.83003781   350.05677821
 Q    299 200 104     2.613159007791   132.43689566    95.49710103
 Q    404 299 200     1.431642413454    64.53713842   339.46144359
 Q    405 404 299     0.809135340966    28.58438035    40.18005174
 Q     70  68  18     4.051345455525   129.07767060   185.30704547
 Q    407  70  68     1.533818763740    53.68269358    36.58236198
 Q    408 407  70     0.838212383588    25.65721477    22.03254970
 Q     37  35  24     2.450142852978   159.63451745    71.98914987
 Q    410  37  35     1.580632784678    63.81736650   142.46462458
 Q    410  37  35     0.834086326467    40.23981363   137.62499642
 Q    221 174 173     2.519226071634   117.65105766    44.59373418
 Q    413 221 174     1.546253536778    55.69355580    13.94079133
 Q    414 413 221     0.839166252896    22.99025244   281.00308002
 Q    227 132 131     2.130023474049   106.37216513   103.04706589
 Q    416 227 132     1.629631860268    79.86017696   166.97824692
 Q    417 416 227     0.851116913238    20.84764007   351.58478242
 Q    387 386 192     3.106992114570   144.68411942    36.84111634
 Q    419 387 386     1.649969696691    71.54765630   301.81390978
 Q    420 419 387     0.863307592924    22.07608651   302.14814221
 Q    303 302 295     2.224702227265   171.06661585    25.01080364
 Q    422 303 304     1.467923703739    86.01412689    62.96181848
 Q    422 303 304     0.796303962065    70.75205207    85.08991475
 Q    391 390 389     2.433824151413    98.53659898   103.16527927
 Q    425 391 390     1.571496102445   152.61082202   227.24414642
 Q    426 425 391     0.844985206971    23.47355955   121.53495998
 Q    315 314 263     2.471072641587   146.86227261   167.20444724
 Q    428 315 314     1.416615685357    72.50753002   308.51522213
 Q    429 428 315     0.810308583195    29.87066673   320.97479973
 Q    363 362 140     2.058033041523   159.32990795   122.00205722
 Q    431 363 362     1.511092320145    85.57019049   178.78989867
 Q    431 363 362     0.827103379270    77.22144137   152.79034749
 Q    137 101  51     3.151523441131   125.76433839   183.25341804
 Q    434 137 101     1.605801980320    96.94129419    19.54775774
 Q    434 137 101     0.861336171306    98.14734621    41.97831779
 Q    143 113 115     2.452549693686    98.26184348   124.98382220
 Q    437 143 113     1.576324839619    77.83312615    79.86024600
 Q    437 143 113     0.846935652810    90.12136890    59.43401543
 Q    382 381 380     2.123911485915    91.17835824   231.20335947
 Q    440 382 381     1.400035713830   111.59922337   288.55246188
 Q    441 440 382     0.796052762070    28.87948699   173.00186793
 Q    215 117 116     2.571964229922    94.03315050   290.37259141
 Q    443 215 117     1.575658592462    75.49816530    86.50034956
 Q    443 215 117     0.855745289207    60.95951061   107.59571797
 Q    283 282 281     1.968832141144   110.64484480   234.28594344
 Q    446 283 282     1.543146136955   137.48624451    98.27737404
 Q    447 446 283     0.830120473184    24.90221419   173.89131160
 Q    400 399 398     2.068767749169   127.38997272   224.97402513
 Q    449 400 399     1.552739514536   137.63152289   243.59464696
 Q    449 400 399     0.844037913840   162.38006729   243.63463501
 Q    249 248 247     2.078196333362   123.93383871   350.57470841
 Q    452 249 248     1.551676512679    77.12938289    92.37771143
 Q    453 452 249     0.847230783199    23.81421931    64.46934206
 Q    332 321 320     2.742024799304   125.09441369   200.28087210
 Q    455 332 321     1.534079528577    64.51717355   256.16835070
 Q    456 455 332     0.834086326467    24.92258853     9.81626888
 Q    361 359 225     1.887140694278   115.27513488    61.56759115
 Q    458 361 359     1.539090640606   168.82387184   288.38581702
 Q    459 458 361     0.835882766900    24.99624528   184.08878258
 Q    392 284 185     2.081297672127   126.36110362   298.42326374
 Q    461 392 284     1.501266132303   110.71644685   288.55026455
 Q    461 392 284     0.819878039711   135.37568663   279.04318002
 Q    202 201 200     3.552590604052    85.41540725   182.75233184
 Q    464 202 201     1.618239784457    34.53789798    79.73333073
 Q    464 202 201     0.861684396981    54.38622796    96.17361017
 Q    307 305 265     1.906672494164   120.87189285   299.39302038
 Q    467 307 305     1.533786165018   148.42565915   317.82093216
 Q    468 467 307     0.851704173995    25.81161604   189.08412659
 Q    233 143 113     2.255171833808    69.65391644    74.08333864
 Q    470 233 143     1.514793715329    95.01457216   306.10677722
 Q    471 470 233     0.827405583738    25.38872040    29.45600822
 Q    212 158  60     2.364466113100   159.07971375   255.70873830
 Q    473 212 158     1.400142849855    69.79522140    89.43705587
 Q    473 212 158     0.794355084329    41.13535313    98.16164562
 Q    346 344 251     2.003846301491   121.92165876    12.92086897
 Q    476 346 344     1.548192494492   147.42833905   131.56348808
 Q    476 346 344     0.842080756222   163.77568157    77.68482592
 Q    314 263  61     2.495956730394   156.59172026     7.89816177
 Q    479 314 263     1.537367880502    88.39314392   230.31178554
 Q    480 479 314     0.831745153277    25.45148173    27.99335666
 Q    342 341 324     2.405680776828   151.17670381   141.21472904
 Q    482 342 341     1.478850905264    65.50054144   261.88496043
 Q    483 482 342     0.813510909577    26.75089395    58.47706979
 Q    392 284 185     2.341580662715    90.12856830   209.96242837
 Q    485 392 284     1.617467155772    76.06488371   165.85738530
 Q    486 485 392     0.864233764672    23.10946612    39.70983535
 Q    388 386 192     2.201181500922    92.81875140   282.96519055
 Q    488 388 386     1.563905367981   128.52618446   314.09198688
 Q    489 488 388     0.840297566342    23.26387722   174.85615510
 Q    114 113  74     2.260110616762   107.93116926   129.07955804
 Q    491 114 113     1.583761345658   122.31512589    15.06087490
 Q    492 491 114     0.862728230673    23.49265753   219.25599933
 Q    436 434 137     2.152626302915    87.82400261    52.91472001
 Q    494 436 434     1.601530517973   116.27059281    88.18650192
 Q    494 436 434     0.837675354777   135.48029992   104.71762983
 Q    329  80  55     2.212035261925    94.03708371   115.02646185
 Q    497 329  80     1.530882098661   108.39459887   229.28615896
 Q    498 497 329     0.843682404700    25.43392724   144.30114633
 Q     32  29  25     1.960357110325   139.98048181   218.88579478
 Q    500  32  29     1.563105882530   140.28450867   144.74953286
 Q    500  32  29     0.843919427434   156.08063585   113.55261166
 Q     92  20   5     2.078148214156    96.33703236   248.13975704
 Q    503  92  20     1.631992647042   139.72594671   228.85405645
 Q    503  92  20     0.853463531734   133.50525536   262.28422011
 Q    276 275  93     2.560956852428   138.77819357   152.92410151
 Q    506 276 275     1.541784680168    54.07775570   298.68100881
 Q    507 506 276     0.835404093837    24.36472175   298.85082591
 Q    190 189 188     2.132815041207   107.34935905   218.92790847
 Q    509 190 189     1.613102600581   158.77179045    32.46777897
 Q    509 190 189     0.866083136887   169.00699812   128.29080857
 Q    124 122  93     2.110876595161   108.22144700   127.33822690
 Q    512 124 122     1.373863166403   152.06752917    92.53667936
 Q    513 512 124     0.774790294209    30.92851916   195.68543974
 Q     35  24  23     1.969238431475   114.28642755    48.50020137
 Q    515  35  24     1.500999666889   150.52283178   260.47230586
 Q    515  35  24     0.829939756850   161.64505503   198.42825432
 Q    318 317 147     1.847322386591   160.32888292    10.48029355
 Q    518 318 317     1.498732798066    81.40439377   280.60191931
 Q    519 518 318     0.811972905952    25.81355191   109.67945504
 Q    439 437 143     2.067220355937   113.46321675   163.49990672
 Q    521 439 437     1.543761639632   113.77582182   205.07567705
 Q    521 439 437     0.833186653758   136.79702199   216.65696399
 Q    338 319 318     2.875621671917    85.94061542   221.58774691
 Q    524 338 319     1.598155186457    53.46309368   223.22454617
 Q    525 524 338     0.848999411072    23.06165212   119.42391638
 Q    121 120 119     2.119646196892    98.42237706   232.74454071
 Q    527 121 120     1.556309737809   163.40368209   135.22460442
 Q    527 121 120     0.836420946653   172.22070309   269.63759388
 Q    303 302 295     2.843255176730    80.42484745    48.12483968
 Q    530 303 302     1.603807968555    71.98848466   352.43720878
 Q    530 303 302     0.859592926914    93.42002604   346.85929090
 Q    433 431 363     1.862954642497   109.02542013   205.71095002
 Q    533 433 431     1.578638654031   131.40069177   182.78290523
 Q    534 533 433     0.849352694703    22.50637222   173.50934397
 Q     98  49  47     2.307487811452   102.62093556   168.55886323
 Q    536  98  49     1.514364553204   166.88265282    82.16470753
 Q    536  98  49     0.821035931004   166.89638681   271.21694245
 Q     44  28  26     2.068961091949   122.64425262   329.79538723
 Q    539  44  28     1.527677976538   154.91979277    12.50961173
 Q    540 539  44     0.837376856618    25.46097600   169.04276797
 Q    349 347 264     2.112439348242   109.88209663   256.90876064
 Q    542 349 347     1.497497913187   147.56875977   122.33804871
 Q    543 542 349     0.829517932296    26.41600995   219.33078439
 Q    524 338 319     2.135134656175   134.58549292    86.82769874
 Q    545 524 338     1.590282993684    91.65052410   341.15401273
 Q    545 524 338     0.844630096551    70.43213758   328.85346643
 Q    532 530 303     1.827840255602   100.39512758   260.08664036
 Q    548 532 530     1.482093114484   159.77519291   252.17603116
 Q    549 548 532     0.829517932296    27.77241136   183.98968926
 Q    483 482 342     2.071569453337    81.81605682   176.72199880
 Q    551 483 482     1.513803157613   111.66251030   121.19404217
 Q    551 483 482     0.829759001156   104.38369209   147.06974911
 Q    460 459 458     1.938943011024    82.90799789    84.48194988
 Q    554 460 459     1.594051442081   130.36610627   263.08197974
 Q    555 554 460     0.863770802933    23.20559138   183.87608899
 Q    213 212 158     2.277147338228   154.15056587   107.59126788
 Q    557 213 212     1.566045976337    81.25633745    92.75306066
 Q    558 557 213     0.849058301885    22.89638770   335.85638905
 Q    240 239 199     2.138246945514   149.73291801   145.49221020
 Q    560 240 239     1.540032467190   159.77335545   235.88441155
 Q    561 560 240     0.823286098510    24.72010715    37.89848117
 Q    352 350 342     2.253286488665   109.50595059    95.32946497
 Q    563 352 350     1.481350734971   140.79747171   349.36409402
 Q    563 352 350     0.818596359630   154.78668483    31.31142265
 Q    367 365 306     2.007187086447   105.36956763    80.67716208
 Q    566 367 365     1.568343074713   152.19127018   218.95107683
 Q    567 566 367     0.852525659438    23.77336499   171.08666328
 Q    452 249 248     1.800749843815   119.55098290   261.23070533
 Q    569 452 249     1.507779824775    90.89055605    21.72574687
 Q    569 452 249     0.826801064344    74.26348782    41.43814532
 Q    461 392 284     1.849216050114   128.16759323    44.87953008
 Q    572 461 392     1.530686120666   121.40583661    38.71639686
 Q    573 572 461     0.831023465373    23.07083752   209.08961333
 Q    219 218 167     2.406345777315   164.02536840   346.65952686
 Q    575 219 218     1.528594125332    60.62688762   137.73235921
 Q    576 575 219     0.845872330792    25.83135082   275.98040399
 Q    355 354 353     2.096282423721    84.98601665   234.20948845
 Q    578 355 354     1.516772890053   150.18791140    36.21211907
 Q    578 355 354     0.826619622317   158.67627157   330.63148155
 Q     89  20   5     1.945713236836   128.08895761   209.81130440
 Q    581  89  20     1.623422311045   171.20817298   153.99041632
 Q    582 581  89     0.867294644282    21.89781453   113.95488063
 Q    409 408 407     2.098594767934    90.05211467   138.23407144
 Q    584 409 408     1.663279892261   151.77103730   254.37784578
 Q    584 409 408     0.882326470191   167.39261335   205.71175897
 Q    120 119  85     2.212283887750   131.14132390   132.87248250
 Q    587 120 119     1.627083279983   123.33721804   227.69984018
 Q    587 120 119     0.864754300365   116.45606790   201.59037080
 Q    445 443 215     1.716537211947    98.97277153   111.72519127
 Q    590 445 443     1.613226580490   147.12878417   288.23075613
 Q    591 590 445     0.847230783199    24.50126514   196.98334266
 Q    552 551 483     1.966951956709   155.21017135   228.80456374
 Q    593 552 551     1.643593623740    68.60950015   208.07891590
 Q    594 593 552     0.878521485224    21.05826873   269.84671173
 Q    182 116  55     2.539015557258    93.30355661   249.06321169
 Q    596 182 116     1.567450158697    77.06435016   354.87631834
 Q    596 182 116     0.848174510346    82.00841488   332.08052057
 Q    514 513 512     2.295255977010   114.05231698   125.94002432
 Q    599 514 513     1.581265316131   160.44185694     6.21344817
 Q    599 514 513     0.848115558164   152.23392443   307.94208337
 Q     82  80  55     2.479415253643   162.90327529   109.25572473
 Q    602  82  80     1.578923684033    69.23718456   201.38618152
 Q    603 602  82     0.852936105462    23.65148195    39.44392130
 Q    455 332 321     2.205402457603   112.39349498   104.72990334
 Q    605 455 332     1.515288751361    77.25055269   125.75552557
 Q    606 605 455     0.818840643837    23.66963491    59.16841699
 Q    535 534 533     2.325854681617    88.85138029   102.24392072
 Q    608 535 534     1.440486029089   154.48464353   267.39658079
 Q    609 608 535     0.804860236314    29.46803266   220.85121450
 Q    592 591 590     1.872858777378   105.56600657   233.26386610
 Q    611 592 591     1.517267280343   148.81454183    95.58387438
 Q    612 611 592     0.822192191644    24.27344552   191.78502820
 Q    437 143 113     2.112534023395    97.13353428   262.24550572
 Q    614 437 143     1.475872623230    61.67760213   315.10761523
 Q    614 437 143     0.834086326467    58.32674271   282.95971657
 Q    544 543 542     2.058203099794   122.85721784   242.14889850
 Q    617 544 543     1.482531618550   144.05130584     0.49588300
 Q    618 617 544     0.816945530620    25.18656324   138.49238586
 Q    107  88  86     2.587083299780    56.09622913   225.36177033
 Q    620 107  88     1.558845726812    61.14886791    71.09881212
 Q    620 107  88     0.844097150807    44.23962551    94.10101300
 Q    409 408 407     2.364508405568   128.03241679   216.47977556
 Q    623 409 408     1.523712571320   124.76157298    34.70170611
 Q    623 409 408     0.840178552452   139.60983335     4.62806165
 Q    462 461 392     2.454730127733   152.65816248    17.87645786
 Q    626 462 461     1.503329637837    71.26964086   116.61288332
 Q    626 462 461     0.833606621855    45.65118303   111.05557407
 Q    274 273 272     2.055869645673    83.51451389   123.68772724
 Q    629 274 273     1.528005235593   158.15454570   345.43584521
 Q    630 629 274     0.833486652563    24.83429404    78.23858711
 Q    166 164  46     2.236626924635   101.52526113   346.12111231
 Q    632 166 164     1.550387048450   146.68565092   160.58502530
 Q    633 632 166     0.833126641034    23.60411084   239.83855291
 Q    434 137 101     2.361292019213    73.94954481   219.47355671
 Q    635 434 137     1.642741610845    56.97271134    36.46808441
 Q    636 635 434     0.879261053385    21.11728083    50.49962083
 Q    355 354 353     1.734906337529   106.59901117   119.35718809
 Q    638 355 354     1.529771224726   168.12384894    44.52847970
 Q    639 638 355     0.847761758987    25.90201082   180.57163669

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.031785170626     0.00000000     0.00000000
 H      1   2   0     2.120623016885   111.49998893     0.00000000
 C      1   2   3     2.864976890574   110.98652155   237.89334705
 H      4   1   2     2.115227449857    98.61158731   296.97496656
 H      4   1   2     2.039328844837   102.76494624    48.62099251
 C      4   1   2     2.905818794138   120.23203845   163.54707880
 H      7   4   1     2.113622989417   107.72096236   175.80362054
 H      7   4   1     2.128019584148   111.85493367    64.48576172
 C      7   4   1     2.937354219567   117.46613159   305.77649167
 H     10   7   4     2.027738661962   107.18518180    99.98233811
 H     10   7   4     2.089750037395   118.39792316   337.70445554
 O     10   7   4     2.813661971675   110.75115871   208.56936703
 H     13  10   7     1.871592242551   110.31224252    90.88511737
 O      1   2   3     2.714241479439   107.12006245   119.66323520
 H     15   1   2     1.809899941213   109.99126200   305.78844470
 O      5   4   1     5.674907676033   121.07279375   237.43241319
 H     17   5   4     1.840422511510   133.74035861   213.00953262
 H     17   5   4     1.887267891049    34.56597610   181.60005839
 O      5   4   1     6.760361535743   117.17798806    98.49201865
 H     20   5   4     1.860300770578    41.02179410   352.99847684
 H     20   5   4     1.858091899727    64.37615727   153.87505963
 O      6   4   1     6.709299590992   135.68365885    26.15269336
 H     23   6   4     1.820523358187   116.85298636   197.67847795
 H     23   6   4     1.797724589421    55.20242203   106.03532509
 O     14  13  10     3.494869546184   152.44580036    65.52236386
 H     26  14  13     1.819836682865   108.67914757    17.45613679
 H     26  14  13     1.786965640103    80.18233648   119.07977523
 O     25  23   6     4.211207096229   140.12630962    61.67270816
 H     29  25  23     1.886510864187    99.37523963    47.77202392
 H     29  25  23     1.912641849338   100.75246525   147.44166750
 O     29  25  23     5.074081821372   159.40940468   247.18023971
 H     32  29  25     1.829133857453    22.27757373     4.98087716
 H     32  29  25     1.757343703431   124.30228535    64.25786722
 O     24  23   6     3.391939971446   166.65305286   134.94941431
 H     35  24  23     1.739061479929    92.47736969   287.97105502
 H     35  24  23     1.849423132785   131.75765230   173.93225899
 O     17   5   4     5.271319833939    78.41814236    82.97623531
 H     38  17   5     1.864423378934    82.59706004     8.96464095
 H     38  17   5     1.826398556414    25.70923759   221.14206488
 O     21  20   5     3.715655239656   139.05717874   233.73325202
 H     41  21  20     1.883005656048   111.83775329   344.69590903
 H     41  21  20     1.836343254529   147.13545399   209.33709253
 O     28  26  14     3.524478559982   170.64551323   255.78845758
 H     44  28  26     1.805257264867   123.20395406   107.32360542
 H     44  28  26     1.852413621509    89.81823249   219.41466433
 O     20   5   4     5.789597845568    88.03403800   258.97361522
 H     47  20   5     1.845944227375     5.49274649    34.79328359
 H     47  20   5     1.902626723723    94.54811061   198.06031505
 O     16  15   1     3.628520226876   157.88308095   297.32945145
 H     50  16  15     1.814629138016    73.26568867   136.77495187
 H     50  16  15     1.853666261621    83.58624446   252.44408492
 O     50  16  15     5.559521614930    91.65348892   350.25737881
 H     53  50  16     1.807234329598    25.72921291    66.63120168
 H     53  50  16     1.852124430402   108.91692657   326.31219091
 O     22  20   5     3.960002162259   144.75674972    45.69478473
 H     56  22  20     1.921675876154    97.06772202   142.24585997
 H     56  22  20     1.862123513693   107.35058956    36.64506136
 O     27  26  14     3.484124105534   162.78620336   307.80996780
 H     59  27  26     1.774834165235   104.43288460   258.79678294
 H     59  27  26     1.872069190710   148.81114537    33.24944443
 O     23   6   4     5.550264310722   128.79502605   313.20250491
 H     62  23   6     1.857515240561    13.72278923   192.05184516
 H     62  23   6     1.865572248333    85.77139943     2.68101437
 O     13  10   7     5.076755501589   114.48780665   281.29402687
 H     65  13  10     1.823659152709   102.43352445   223.56538984
 H     65  13  10     1.814333924358    10.58885480   355.91531975
 O     18  17   5     4.225556094306   146.29194296    54.23101991
 H     68  18  17     1.824050747979    67.30352680   226.46130537
 H     68  18  17     1.865189370494   157.86687573   315.61082712
 O     34  32  29     3.883375710507   154.56477144   262.25331263
 H     71  34  32     1.850581314591   105.42622716   354.92289442
 H     71  34  32     1.880443677855   142.81280389   139.41735396
 O     72  71  34     4.460314152824   121.22696194   324.17650240
 H     74  72  71     1.784365834202   105.84726947   119.00988436
 H     74  72  71     1.730105940883    89.31591156    18.88528732
 O     32  29  25     5.398468332079    74.16473383   192.70791067
 H     77  32  29     1.809209233836   112.71899785   145.11998473
 H     77  32  29     1.749400636238    27.23135771    68.45172583
 O     55  53  50     3.566429422085   146.05057350   343.88319269
 H     80  55  53     1.804663723090   108.22249485    49.26489426
 H     80  55  53     1.897740475551   130.17146203   188.93822594
 O     69  68  18     3.723719612115   144.26372981   324.36447539
 H     83  69  68     1.814629138016    97.68995640   237.00850456
 H     83  69  68     1.811477711974   132.55630980   128.93142931
 O     18  17   5     5.067461919993    92.98062963   201.62357540
 H     86  18  17     1.814235509131    37.81538379   110.56592584
 H     86  18  17     1.957121398930    75.39472230   280.13222768
 O     20   5   4     5.555602001185   160.89518255   295.51881618
 H     89  20   5     1.853184577164    28.07953884   220.23012327
 H     89  20   5     1.861739926602    88.19756238    82.28154752
 O     20   5   4     5.508219428630   112.10766476    42.87140681
 H     92  20   5     1.845944227375   121.86401554   124.73945714
 H     92  20   5     1.825322852408    19.57258695   125.66634045
 O     30  29  25     3.541106769600   164.47151699   225.46625789
 H     95  30  29     1.922511932698   104.21085051    17.61165772
 H     95  30  29     1.748992327063   102.09845835   262.27389766
 Q     49  47  20     5.501050876015   135.68247190   206.28881086
 Q     98  49  47     2.952390932747   151.55093252   295.85980641
 Q     99  98  49     1.625713721352    25.45372664   300.11044427
 Q     51  50  16     4.993777853028   129.96983789    90.42512900
 Q    101  51  50     3.081412721385   108.22006960   321.98256484
 Q    101  51  50     1.644061736511   124.38215348   305.54241338
 Q     82  80  55     6.138963748586    93.37924421   147.18950873
 Q    104  82  80     2.941484838013    65.68494510    52.22099701
 Q    105 104  82     1.585906990262    25.00205960   252.69073089
 Q     88  86  18     7.956869109841    97.73604245   218.07261325
 Q    107  88  86     2.911466410778    78.38493879    57.07683013
 Q    107  88  86     1.600811089546   102.21046322    63.76675411
 Q     62  23   6     3.334335950748   145.65850529   260.20242683
 Q    110  62  23     2.882374437793   161.91903123   214.18030966
 Q    110  62  23     1.566308258186   172.12950708    51.86312481
 Q     74  72  71     5.787037530123   127.00716917   222.96442527
 Q    113  74  72     2.908337021443    31.18558991    90.49704784
 Q    114 113  74     1.580606521849    24.10730956   171.53071656
 Q     55  53  50    12.825993229498   111.53861738   210.20121506
 Q    116  55  53     2.809534084017    43.75380491   133.38113285
 Q    116  55  53     1.535453360210    66.52743648   112.81403943
 Q     85  83  69     6.908803597448   129.94428601    76.31834204
 Q    119  85  83     2.941242021038   105.09738003   110.66829510
 Q    120 119  85     1.588044711271    25.66727178   135.16710663
 Q     93  92  20     5.285966316594   110.05495097   333.42559816
 Q    122  93  92     3.109733693453   136.51145689   265.72470921
 Q    122  93  92     1.676859109087   132.12237076   297.32912163
 Q     84  83  69     5.822442180098   122.00338218   167.30910063
 Q    125  84  83     2.852234713406   111.49487925   210.70743096
 Q    125  84  83     1.556244257462    91.41369533   225.48033632
 Q     37  35  24     5.674152498465    95.35209596   188.11624941
 Q    128  37  35     2.975283630932    60.91180375   294.89351719
 Q    128  37  35     1.618338335832    84.35133338   286.46071272
 Q     53  50  16    10.318060436694    99.58670663   179.31775539
 Q    131  53  50     2.920284231901    60.74885186   171.81147535
 Q    132 131  53     1.542646305386    24.51459601   334.19178734
 Q    124 122  93     3.926494406639    95.19985937   344.08001595
 Q    134 124 122     2.771848850303   142.34498716    17.45784980
 Q    135 134 124     1.521786963574    25.88479303   226.93501949
 Q    101  51  50     6.847643701800   100.15611769    61.60093598
 Q    137 101  51     2.860735804381    74.73889400    97.66916086
 Q    137 101  51     1.583315361064    64.89784012   123.92361904
 Q    139 137 101     8.006241318248   100.34094935    82.50060837
 Q    140 139 137     2.725532814758    74.55527256   155.05405927
 Q    141 140 139     1.541025026635    28.64487063   212.84402831
 Q    113  74  72     5.691841312574   168.66126242   117.84761930
 Q    143 113 115     2.767336010480   148.75396705   339.57507756
 Q    143 113 115     1.542414798473   127.57077851     9.33323220
 Q     36  35  24     4.464475491751   146.11117774   221.38907534
 Q    146  36  35     2.952693304797    80.36552451   200.38039707
 Q    147 146  36     1.611261665314    24.78863531    34.50579220
 Q    103 101  51     4.007155243873    95.19370737   278.96443913
 Q    149 103 101     2.767271488020   148.34418610   316.59516334
 Q    149 103 101     1.562199003380   156.97337044   256.27329706
 Q    120 119  85     4.736054845527   148.95132705   321.88499447
 Q    152 120 119     3.028636195145    68.99764076   317.40903094
 Q    152 120 119     1.643192667210    53.96204107   338.57754825
 Q     65  13  10     3.167589136959   122.74100716    82.78613880
 Q    155  65  13     2.958854949770   146.08401821   195.09483836
 Q    156 155  65     1.631414919961    25.42633050   168.20696038
 Q     60  59  27     8.584828449042    85.14242715   277.33530702
 Q    158  60  59     3.077527940562    56.05709869   314.21665625
 Q    159 158  60     1.589393369443    22.70326463   160.98447765
 Q    112 110 111     4.262453131057    98.67237731   218.40963382
 Q    161 112 110     2.912508793352   136.87992219    75.66648172
 Q    162 161 112     1.583540888500    24.38494006   184.61897743
 Q     46  44  28     9.280171643118   115.32430361   137.23833958
 Q    164  46  44     2.822279251414   135.05053006   245.63353419
 Q    164  46  44     1.525302841107   136.91830924   207.95165119
 Q    159 158  60     5.043197215519   112.35566188   173.25966302
 Q    167 159 158     2.954627753161    92.79267887    94.21339998
 Q    167 159 158     1.598243628248   113.60197730   106.08685292
 Q    114 113  74     6.549093954298   130.88453768   183.25616738
 Q    170 114 113     2.944639636618    66.88416378   137.92499098
 Q    170 114 113     1.611926422957    46.13792403   155.16107785
 Q    100  99  98     4.189314426846   145.19627760   158.07872057
 Q    173 100  99     2.852234713406   144.69333479   240.14693285
 Q    174 173 100     1.575288218729    25.79743799   282.15777666
 Q     88  86  18     4.646613310515   155.46827509   269.13114436
 Q    176  88  86     2.951846585002    77.07368469   181.56828041
 Q    177 176  88     1.599583687422    23.29848646    13.36489954
 Q    156 155  65     4.388601612820   122.45613740    84.74626946
 Q    179 156 155     2.857550858983    68.66924584    29.51892450
 Q    180 179 156     1.556817818922    25.64955389   196.94608106
 Q    116  55  53     5.282485961373   125.33411600   265.29364841
 Q    182 116  55     2.919733898272    64.18476428   349.03267906
 Q    183 182 116     1.609043823017    25.03190795    30.12600813
 Q    133 132 131     3.629504259065   120.01073439   167.19499377
 Q    185 133 132     3.118964217246   146.82155554   338.83903614
 Q    186 185 133     1.707668458945    24.73839609   199.07710961
 Q    127 125  84     3.895495221572   108.92170915   329.25564677
 Q    188 127 125     2.848476166512   165.20930166   135.30502839
 Q    189 188 127     1.599137125804    27.31798779   231.57609531
 Q     60  59  27     4.939492529739   126.00916030   323.91638644
 Q    191  60  59     2.978222775803   146.46043142   101.56812113
 Q    191  60  59     1.626152984727   139.56767880    63.07872762
 Q     91  89  20     5.139429769200    85.71709900   125.00640146
 Q    194  91  89     2.992039856119    52.25961868   189.39296058
 Q    194  91  89     1.609931326572    75.71007362   190.94474530
 Q     66  65  13     5.983333714600   130.57599737   118.12581838
 Q    197  66  65     2.837736996633    92.82095615   352.79533110
 Q    197  66  65     1.547615327665    82.33413485    14.59653394
 Q    104  82  80     6.604342762265   148.16272897   187.28645158
 Q    200 104  82     2.983314424199    64.96372715   240.03636014
 Q    201 200 104     1.637096264228    25.13974086   178.98101901
 Q    111 110  62     7.217022199419   103.08193649    68.35124832
 Q    203 111 110     2.813661971675     4.97611990   120.92140587
 Q    203 111 110     1.547038354403    23.29731832     3.56478376
 Q    171 170 114     7.862055633829    87.42286533   161.05535800
 Q    206 171 170     2.873005276750    64.50273124   175.32949612
 Q    207 206 171     1.586132149202    25.34011112   254.26078957
 Q    201 200 104     4.181592889437    93.86216176    88.59953153
 Q    209 201 200     2.722320867661   100.57824688   153.68460353
 Q    209 201 200     1.533125856431   117.39756510   128.96791115
 Q    158  60  59     4.702077612641    96.79636375   126.29594843
 Q    212 158  60     2.891342739996    75.14397923    61.68875147
 Q    213 212 158     1.639167228072    28.27624292    29.31145691
 Q    117 116  55     4.610041031120   111.35268307    13.17442561
 Q    215 117 116     2.960363200003    71.39452733   161.42789024
 Q    216 215 117     1.594216692214    25.42354249   343.06178526
 Q    167 159 158     6.240418208593    83.94512072   288.03207067
 Q    218 167 159     3.017946475429    83.71335558   213.52023610
 Q    219 218 167     1.650673344158    24.93202727   235.44326083
 Q    174 173 100     8.019811587317   105.15970588   213.51807671
 Q    221 174 173     2.816959926610    82.04339774   280.41646683
 Q    221 174 173     1.540909155735    88.39542613   256.04254275
 Q    104  82  80     6.809991991683   107.56133839   281.53868643
 Q    224 104  82     3.001334888419   133.43776082   333.50392000
 Q    224 104  82     1.606378370348   115.80279486   350.09599257
 Q    132 131  53     4.447646196840   146.29384257   171.15437846
 Q    227 132 131     3.076831641008    85.61641383   264.71701429
 Q    228 227 132     1.634913468238    21.35812773    15.80984861
 Q    171 170 114     4.372827907192   128.73309614   248.41159569
 Q    230 171 170     3.082223848184    68.74879420   169.71716927
 Q    230 171 170     1.669067913011    54.75240460   191.95019872
 Q    143 113 115     5.106668018932    95.33010533   216.36991782
 Q    233 143 113     3.107263758565    92.66109269   215.96376381
 Q    234 233 143     1.651105967241    22.07992419   106.77516316
 Q    235 234 233     4.121206326608    85.55432793   155.70901233
 Q    236 235 234     2.912999197261   131.33702014   252.25690948
 Q    237 236 235     1.581058317349    25.36231514   114.78307163
 Q    199 197  66     3.642664643479   125.16971461    80.59326470
 Q    239 199 197     2.977683150360   146.00314347   212.02908996
 Q    239 199 197     1.610818341144   163.64162389   250.14900465
 Q     38  17   5     4.541834009612   117.71991885    97.20784446
 Q    242  38  17     2.963558151901    95.27158307   189.81848001
 Q    243 242  38     1.603597145972    25.30484172   171.70996417
 Q    162 161 112     6.439503487734   139.00816690   170.41167240
 Q    245 162 161     2.911221090049    83.93785089   222.66902886
 Q    246 245 162     1.587594903951    24.52289798   102.05310927
 Q    247 246 245     3.654996106613    94.19627492   117.82725687
 Q    248 247 246     2.963136374569   118.62869128   273.82786673
 Q    249 248 247     1.611040018478    24.93246513   203.80381124
 Q    131  53  50     7.606986868942    97.51322916     0.35012024
 Q    251 131  53     3.045392019279   130.95327116   100.60196780
 Q    251 131  53     1.630210559935   120.61508747   123.44497055
 Q     66  65  13     4.766981659071   159.58609490   238.40056802
 Q    254  66  65     2.987501030570    58.77791552   296.38541380
 Q    254  66  65     1.631852648684    34.82977748   294.25712319
 Q    195 194  91     7.488205229388   124.97389180   240.68429443
 Q    257 195 194     2.994604828606    36.37640794    28.86587055
 Q    258 257 195     1.633930258687    24.74130374     4.39617448
 Q    123 122  93     5.562892841671    91.87145842   201.99954757
 Q    260 123 122     2.993948882022   139.46328022    86.28587245
 Q    261 260 123     1.621424667024    23.00250385   304.02440677
 Q     61  59  27     4.230032812361   154.24298534   169.21127779
 Q    263  61  59     2.932791643596    79.02967795   167.68448627
 Q    264 263  61     1.614693300655    26.07708809   323.83083408
 Q     47  20   5     3.894257457612   172.90280754   262.60470004
 Q    266  47  48     2.931330119430   143.21084242   332.55423707
 Q    266  47  48     1.600253296195   155.95878020    15.42348367
 Q    159 158  60     4.252261729754   165.20599722   296.22659641
 Q    269 159 160     2.846595032070    63.19039258   165.36824738
 Q    270 269 159     1.546922933926    28.32081479   290.34440553
 Q    162 161 112     4.918590856013   119.53820023    15.31503897
 Q    272 162 161     3.006387394159    75.35820962   228.13519860
 Q    273 272 162     1.608044796022    22.85367494    18.70413964
 Q     93  92  20     5.917166766145   124.05210838   201.57152391
 Q    275  93  92     2.929563138248    85.23897049   287.80458470
 Q    276 275  93     1.573133163095    24.41841038   336.58102964
 Q     78  77  32     4.791452690607   122.25987105   246.30973273
 Q    278  78  77     3.027220944509    81.90151176   348.99195298
 Q    278  78  77     1.650240607660    79.09986885   324.97397942
 Q     86  18  17     4.012320712616   110.71128458   172.57235343
 Q    281  86  18     2.809089180473   155.99888618   288.85223706
 Q    282 281  86     1.545190592197    25.05617083   158.92063236
 Q    185 133 132     5.675662753121    81.13974491   118.92719299
 Q    284 185 133     3.051424998121    87.25926230    87.11716527
 Q    285 284 185     1.643627259301    24.23312285   240.67720147
 Q    207 206 171     5.002672961571   105.31877892   196.27555903
 Q    287 207 206     2.916674598307   111.02747190   215.65489848
 Q    288 287 207     1.592423674138    24.18036922    22.16584301
 Q    196 194  91     3.919576270399    99.96230541   100.57918364
 Q    290 196 194     2.951362636055   139.08087172   165.24675032
 Q    290 196 194     1.577213930426   159.08720350   186.04149078
 Q    145 143 113     4.160574456527    84.26414883   312.61753653
 Q    293 145 143     2.963618400905   118.27067981    87.71070499
 Q    294 293 145     1.611704867541    23.88524395   145.37244528
 Q    111 110  62     4.339339570344   102.33121482   155.08486133
 Q    296 111 110     3.097421969343   113.45500890   242.47708575
 Q    296 111 110     1.635568612912   126.12518920   223.60789817
 Q    200 104  82     4.452260542486    88.87823218   102.79821389
 Q    299 200 104     2.946700563354    85.58674389   265.34694075
 Q    299 200 104     1.596007695944    69.14471565   282.56780762
 Q    295 294 293     3.746950960702   100.61111236   124.97917332
 Q    302 295 294     2.872445884932   149.67335043    53.58325431
 Q    303 302 295     1.582300089807    25.06414135   181.53391199
 Q    265 264 263     3.482688875158   104.03891000   256.47775867
 Q    305 265 264     2.790531138760   148.26963114   181.02186505
 Q    305 265 264     1.544265882005   161.58150975   118.94818089
 Q    287 207 206     6.010666027532    84.88371086   310.08717664
 Q    308 287 207     2.837988669464    38.51443669   320.58758972
 Q    308 287 207     1.581171246053    60.80667374   343.92150717
 Q     85  83  69     3.742134918306   159.35883682   175.11282074
 Q    311  85  83     3.089341021660    92.09950523   173.28640946
 Q    311  85  83     1.642323138022    75.79908895   160.85547933
 Q    263  61  59     4.261950423998   117.14238217   325.74310033
 Q    314 263  61     2.866223074579    72.75864579   180.47570203
 Q    315 314 263     1.562656120874    25.64241127   330.16289236
 Q    147 146  36     6.240618492068   127.81419869   146.85305913
 Q    317 147 146     3.167589136959    55.70265600   149.94071708
 Q    318 317 147     1.671206099787    20.55611892   242.17699434
 Q    145 143 113     3.579023561981   114.97524330    34.67859945
 Q    320 145 143     2.904712541305   137.58888151    72.15051575
 Q    321 320 145     1.575288218729    25.48144928   164.89487952
 Q    278  78  77     4.870840134773    67.40883503   194.54800174
 Q    323 278  78     3.075844946814   160.42923670    33.34805422
 Q    323 278  78     1.631962062519   142.71327907     1.59724664
 Q    272 162 161     5.354831688269   132.72182410    81.79566794
 Q    326 272 162     2.962051528509    54.18656722   351.80007223
 Q    326 272 162     1.616130204996    31.90871507   338.01389238
 Q     80  55  53     4.250707809100    79.89677971   293.79741717
 Q    329  80  55     2.991084886262   164.13927486   221.20829727
 Q    329  80  55     1.595224379236   165.59133812   320.93155140
 Q    321 320 145     4.432848012889   162.45742126   352.45099532
 Q    332 321 320     2.987321724924    64.15946827   290.86195332
 Q    332 321 320     1.602371877942    40.63265728   303.62604499
 Q    301 299 200     3.773873458337   122.90629748    92.59458916
 Q    335 301 299     2.932243657402   147.48011618    72.47372201
 Q    336 335 301     1.605822510831    25.34947071   155.86751298
 Q    319 318 317     3.856199059777    90.09842214   128.15018164
 Q    338 319 318     3.045743782724   165.55764841   316.05816825
 Q    339 338 319     1.657043080851    23.38446719   106.72633285
 Q    324 323 278     8.259530106272    93.98097187   193.58009216
 Q    341 324 323     2.761458293123    29.25406454    60.73533621
 Q    341 324 323     1.532077326144    38.91652099    12.54635528
 Q    251 131  53     7.983818956737    67.94622590   273.78314359
 Q    344 251 131     2.990547581707    85.14725207    43.60900233
 Q    344 251 131     1.626921410253    68.29798418    26.85255397
 Q    264 263  61     4.252681610841    74.79178279   113.75978617
 Q    347 264 263     2.859799423942   119.49178580    43.15228018
 Q    347 264 263     1.560369194256   145.28331000    35.10239915
 Q    342 341 324     5.985720579776   108.50389209   205.80662464
 Q    350 342 341     2.792769729749    38.03392999    69.79266472
 Q    350 342 341     1.549690652735    58.25950226    93.41546604
 Q    271 270 269     3.664412380066    90.32485697   194.26834232
 Q    353 271 270     2.911895672323   151.68069830   117.99848175
 Q    354 353 271     1.609043823017    25.52280488   190.19446409
 Q    254  66  65     4.641576704932   170.77721648    16.48603622
 Q    356 254 256     2.739907398301    64.63293595   169.53954761
 Q    357 356 254     1.508351889675    28.89622151    28.26722565
 Q    225 224 104     4.838178692323   125.89545044   133.67352879
 Q    359 225 224     2.875241755703   134.12255220   228.39899343
 Q    359 225 224     1.561513076232   110.49154845   238.92484775
 Q    140 139 137     4.258304023004    91.88178783   286.03370004
 Q    362 140 139     2.906494630257    80.74510812    74.64814062
 Q    362 140 139     1.600141714192    68.69399472    98.49738033
 Q    306 305 265     5.241256867533   142.49056430    40.34828741
 Q    365 306 305     2.948517831836    60.63354111   157.62441553
 Q    365 306 305     1.611261665314    42.96597474   178.59082343
 Q    307 305 265     4.823023885441    92.24222866   236.39501168
 Q    368 307 305     2.786240819064    82.49503908   265.37937578
 Q    368 307 305     1.522138916776   107.31937312   255.26252205
 Q    280 278  78     7.119478943522   116.67922598   281.13783353
 Q    371 280 278     3.032819111496    18.17912724    55.10002246
 Q    371 280 278     1.608599887618    41.64534819    62.95570390
 Q    240 239 199     4.289012289517   129.86580326   259.76253242
 Q    374 240 239     2.820000769408    84.78416857    94.34016927
 Q    374 240 239     1.564483255226    63.53109754   111.23193992
 Q     51  50  16     4.014233809806   139.05675671   233.70717829
 Q    377  51  50     3.142632173864   104.06986169   201.23652171
 Q    378 377  51     1.645906985138    21.72081150     1.48582312
 Q    251 131  53     4.987087159103   111.48275946   329.10258232
 Q    380 251 131     2.987261953983   119.78779141   234.79682834
 Q    381 380 251     1.600811089546    23.73948699   261.60496814
 Q    247 246 245     3.630733924254   105.91463014   231.33597207
 Q    383 247 246     2.863979552956   138.35367365   130.92418324
 Q    384 383 247     1.584893379185    25.84919789   176.36933720
 Q    192 191  60     3.995016919147   136.57005677    45.27789323
 Q    386 192 191     2.812709919910    84.96247330   133.72198911
 Q    386 192 191     1.536267153455    64.61438049   115.53267576
 Q    105 104  82     3.673755916840    84.35800731   148.69454109
 Q    389 105 104     2.699994779200   112.50322293   255.76227609
 Q    390 389 105     1.520025975177    28.59227596   146.07836485
 Q    284 185 133     5.682453931900    84.89706617   175.91621317
 Q    392 284 185     2.946518774861    69.97153354    15.62388217
 Q    392 284 185     1.624944724718    95.32799872    17.90021006
 Q    370 368 307     4.090809718463   120.00614379   256.86370008
 Q    395 370 368     3.018892948140   151.57337182   287.56912625
 Q    396 395 370     1.639820673276    23.18587065   122.46108654
 Q    363 362 140     3.851983190305    88.68040076   140.34447662
 Q    398 363 362     2.892886188961    95.71618575    66.80237815
 Q    399 398 363     1.596343285440    25.50079361   158.77347478
 Q    254  66  65     3.703911429471    70.86037402    42.56180485
 Q    401 254  66     2.884356047231   154.31268182   140.10333108
 Q    402 401 254     1.542762045815    24.83003781   350.05677821
 Q    299 200 104     4.938154869115   132.43689566    95.49710103
 Q    404 299 200     2.705412083134    64.53713842   339.46144359
 Q    405 404 299     1.529044199703    28.58438035    40.18005174
 Q     70  68  18     7.655933384848   129.07767060   185.30704547
 Q    407  70  68     2.898497402538    53.68269358    36.58236198
 Q    408 407  70     1.583991847042    25.65721477    22.03254970
 Q     37  35  24     4.630098981113   159.63451745    71.98914987
 Q    410  37  35     2.986963081339    63.81736650   142.46462458
 Q    410  37  35     1.576194729072    40.23981363   137.62499642
 Q    221 174 173     4.760647344822   117.65105766    44.59373418
 Q    413 221 174     2.921995718118    55.69355580    13.94079133
 Q    414 413 221     1.585794398803    22.99025244   281.00308002
 Q    227 132 131     4.025161024776   106.37216513   103.04706589
 Q    416 227 132     3.079557915019    79.86017696   166.97824692
 Q    417 416 227     1.608377873968    20.84764007   351.58478242
 Q    387 386 192     5.871364196790   144.68411942    36.84111634
 Q    419 387 386     3.117990856016    71.54765630   301.81390978
 Q    420 419 387     1.631414919961    22.07608651   302.14814221
 Q    303 302 295     4.204077939056   171.06661585    25.01080364
 Q    422 303 304     2.773973785559    86.01412689    62.96181848
 Q    422 303 304     1.504796407659    70.75205207    85.08991475
 Q    391 390 389     4.599261104293    98.53659898   103.16527927
 Q    425 391 390     2.969697254146   152.61082202   227.24414642
 Q    426 425 391     1.596790628390    23.47355955   121.53495998
 Q    315 314 263     4.669650549625   146.86227261   167.20444724
 Q    428 315 314     2.677015682342    72.50753002   308.51522213
 Q    429 428 315     1.531261306205    29.87066673   320.97479973
 Q    363 362 140     3.889118823039   159.32990795   122.00205722
 Q    431 363 362     2.855550648145    85.57019049   178.78989867
 Q    431 363 362     1.562998871261    77.22144137   152.79034749
 Q    137 101  51     5.955516208371   125.76433839   183.25341804
 Q    434 137 101     3.034525968113    96.94129419    19.54775774
 Q    434 137 101     1.627689473009    98.14734621    41.97831779
 Q    143 113 115     4.634647250899    98.26184348   124.98382220
 Q    437 143 113     2.978822244977    77.83312615    79.86024600
 Q    437 143 113     1.600476436864    90.12136890    59.43401543
 Q    382 381 380     4.013611041068    91.17835824   231.20335947
 Q    440 382 381     2.645684076848   111.59922337   288.55246188
 Q    441 440 382     1.504321708465    28.87948699   173.00186793
 Q    215 117 116     4.860308020795    94.03315050   290.37259141
 Q    443 215 117     2.977563220313    75.49816530    86.50034956
 Q    443 215 117     1.617124236995    60.95951061   107.59571797
 Q    283 282 281     3.720553550423   110.64484480   234.28594344
 Q    446 283 282     2.916123583464   137.48624451    98.27737404
 Q    447 446 283     1.568700352480    24.90221419   173.89131160
 Q    400 399 398     3.909404480617   127.38997272   224.97402513
 Q    449 400 399     2.934252439790   137.63152289   243.59464696
 Q    449 400 399     1.595000503805   162.38006729   243.63463501
 Q    249 248 247     3.927221922574   123.93383871   350.57470841
 Q    452 249 248     2.932243657401    77.12938289    92.37771143
 Q    453 452 249     1.601034152474    23.81421931    64.46934206
 Q    332 321 320     5.181675923106   125.09441369   200.28087210
 Q    455 332 321     2.898990176666    64.51717355   256.16835070
 Q    456 455 332     1.576194729072    24.92258853     9.81626888
 Q    361 359 225     3.566179088363   115.27513488    61.56759115
 Q    458 361 359     2.908459806026   168.82387184   288.38581702
 Q    459 458 361     1.579589509505    24.99624528   184.08878258
 Q    392 284 185     3.933082603487   126.36110362   298.42326374
 Q    461 392 284     2.836981844184   110.71644685   288.55026455
 Q    461 392 284     1.549344958270   135.37568663   279.04318002
 Q    202 201 200     6.713423307601    85.41540725   182.75233184
 Q    464 202 201     3.058030011640    34.53789798    79.73333073
 Q    464 202 201     1.628347524167    54.38622796    96.17361017
 Q    307 305 265     3.603088841050   120.87189285   299.39302038
 Q    467 307 305     2.898435799881   148.42565915   317.82093216
 Q    468 467 307     1.609487635968    25.81161604   189.08412659
 Q    233 143 113     4.261657150830    69.65391644    74.08333864
 Q    470 233 143     2.862545271357    95.01457216   306.10677722
 Q    471 470 233     1.563569954941    25.38872040    29.45600822
 Q    212 158  60     4.468193406697   159.07971375   255.70873830
 Q    473 212 158     2.645886534594    69.79522140    89.43705587
 Q    473 212 158     1.501113562471    41.13535313    98.16164562
 Q    346 344 251     3.786720724289   121.92165876    12.92086897
 Q    476 346 344     2.925659817181   147.42833905   131.56348808
 Q    476 346 344     1.591302011906   163.77568157    77.68482592
 Q    314 263  61     4.716674662563   156.59172026     7.89816177
 Q    479 314 263     2.905204261236    88.39314392   230.31178554
 Q    480 479 314     1.571770552910    25.45148173    27.99335666
 Q    342 341 324     4.546077833844   151.17670381   141.21472904
 Q    482 342 341     2.794623203850    65.50054144   261.88496043
 Q    483 482 342     1.537312826057    26.75089395    58.47706979
 Q    392 284 185     4.424946173017    90.12856830   209.96242837
 Q    485 392 284     3.056569955021    76.06488371   165.85738530
 Q    486 485 392     1.633165130919    23.10946612    39.70983535
 Q    388 386 192     4.159630207796    92.81875140   282.96519055
 Q    488 388 386     2.955352844854   128.52618446   314.09198688
 Q    489 488 388     1.587932271387    23.26387722   174.85615510
 Q    114 113  74     4.270990098048   107.93116926   129.07955804
 Q    491 114 113     2.992875204784   122.31512589    15.06087490
 Q    492 491 114     1.630320083974    23.49265753   219.25599933
 Q    436 434 137     4.067874181184    87.82400261    52.91472001
 Q    494 436 434     3.026454074087   116.27059281    88.18650192
 Q    494 436 434     1.582977009663   135.48029992   104.71762983
 Q    329  80  55     4.180140843615    94.03708371   115.02646185
 Q    497 329  80     2.892947909791   108.39459887   229.28615896
 Q    498 497 329     1.594328688891    25.43392724   144.30114633
 Q     32  29  25     3.704538063199   139.98048181   218.88579478
 Q    500  32  29     2.953842036303   140.28450867   144.74953286
 Q    500  32  29     1.594776596945   156.08063585   113.55261166
 Q     92  20   5     3.927130990452    96.33703236   248.13975704
 Q    503  92  20     3.084019155483   139.72594671   228.85405645
 Q    503  92  20     1.612812340267   133.50525536   262.28422011
 Q    276 275  93     4.839507091879   138.77819357   152.92410151
 Q    506 276 275     2.913550802992    54.07775570   298.68100881
 Q    507 506 276     1.578684948509    24.36472175   298.85082591
 Q    190 189 188     4.030436322190   107.34935905   218.92790847
 Q    509 190 189     3.048322141014   158.77179045    32.46777897
 Q    509 190 189     1.636659937924   169.00699812   128.29080857
 Q    124 122  93     3.988978667359   108.22144700   127.33822690
 Q    512 124 122     2.596225129984   152.06752917    92.53667936
 Q    513 512 124     1.464141467275    30.92851916   195.68543974
 Q     35  24  23     3.721321327881   114.28642755    48.50020137
 Q    515  35  24     2.836478297527   150.52283178   260.47230586
 Q    515  35  24     1.568358848099   161.64505503   198.42825432
 Q    318 317 147     3.490933391719   160.32888292    10.48029355
 Q    518 318 317     2.832194536271    81.40439377   280.60191931
 Q    519 518 318     1.534406420413    25.81355191   109.67945504
 Q    439 437 143     3.906480331188   113.46321675   163.49990672
 Q    521 439 437     2.917286714958   113.77582182   205.07567705
 Q    521 439 437     1.574494594040   136.79702199   216.65696399
 Q    338 319 318     5.434137424692    85.94061542   221.58774691
 Q    524 338 319     3.020075621910    53.46309368   223.22454617
 Q    525 524 338     1.604376374786    23.06165212   119.42391638
 Q    121 120 119     4.005550812934    98.42237706   232.74454071
 Q    527 121 120     2.940999184014   163.40368209   135.22460442
 Q    527 121 120     1.580606521849   172.22070309   269.63759388
 Q    303 302 295     5.372973612873    80.42484745    48.12483968
 Q    530 303 302     3.030757831969    71.98848466   352.43720878
 Q    530 303 302     1.624395218523    93.42002604   346.85929090
 Q    433 431 363     3.520474074236   109.02542013   205.71095002
 Q    533 433 431     2.983194720540   131.40069177   182.78290523
 Q    534 533 433     1.605043984098    22.50637222   173.50934397
 Q     98  49  47     4.360520021006   102.62093556   168.55886323
 Q    536  98  49     2.861734272473   166.88265282    82.16470753
 Q    536  98  49     1.551533055707   166.89638681   271.21694245
 Q     44  28  26     3.909769845523   122.64425262   329.79538723
 Q    539  44  28     2.886892996480   154.91979277    12.50961173
 Q    540 539  44     1.582412929892    25.46097600   169.04276797
 Q    349 347 264     3.991931842696   109.88209663   256.90876064
 Q    542 349 347     2.829860942042   147.56875977   122.33804871
 Q    543 542 349     1.567561715215    26.41600995   219.33078439
 Q    524 338 319     4.034819759215   134.58549292    86.82769874
 Q    545 524 338     3.005199333495    91.65052410   341.15401273
 Q    545 524 338     1.596119566949    70.43213758   328.85346643
 Q    532 530 303     3.454117499645   100.39512758   260.08664036
 Q    548 532 530     2.800750091345   159.77519291   252.17603116
 Q    549 548 532     1.567561715215    27.77241136   183.98968926
 Q    483 482 342     3.914698934204    81.81605682   176.72199880
 Q    551 483 482     2.860673388554   111.66251030   121.19404217
 Q    551 483 482     1.568017269342   104.38369209   147.06974911
 Q    460 459 458     3.664071280117    82.90799789    84.48194988
 Q    554 460 459     3.012320668915   130.36610627   263.08197974
 Q    555 554 460     1.632290260021    23.20559138   183.87608899
 Q    213 212 158     4.303184835839   154.15056587   107.59126788
 Q    557 213 212     2.959398008405    81.25633745    92.75306066
 Q    558 557 213     1.604487662295    22.89638770   335.85638905
 Q    240 239 199     4.040701133715   149.73291801   145.49221020
 Q    560 240 239     2.910239600337   159.77335545   235.88441155
 Q    561 560 240     1.555785256049    24.72010715    37.89848117
 Q    352 350 342     4.258094364842   109.50595059    95.32946497
 Q    563 352 350     2.799347197379   140.79747171   349.36409402
 Q    563 352 350     1.546922933926   154.78668483    31.31142265
 Q    367 365 306     3.793033892928   105.36956763    80.67716208
 Q    566 367 365     2.963738895239   152.19127018   218.95107683
 Q    567 566 367     1.611040018478    23.77336499   171.08666328
 Q    452 249 248     3.402924040512   119.55098290   261.23070533
 Q    569 452 249     2.849290939077    90.89055605    21.72574687
 Q    569 452 249     1.562427578844    74.26348782    41.43814532
 Q    461 392 284     3.494511897167   128.16759323    44.87953008
 Q    572 461 392     2.892577565053   121.40583661    38.71639686
 Q    573 572 461     1.570406760417    23.07083752   209.08961333
 Q    219 218 167     4.547334502643   164.02536840   346.65952686
 Q    575 219 218     2.888624266799    60.62688762   137.73235921
 Q    576 575 219     1.598467049459    25.83135082   275.98040399
 Q    355 354 353     3.961399680185    84.98601665   234.20948845
 Q    578 355 354     2.866285369557   150.18791140    36.21211907
 Q    578 355 354     1.562084703105   158.67627157   330.63148155
 Q     89  20   5     3.676865152766   128.08895761   209.81130440
 Q    581  89  20     3.067823567573   171.20817298   153.99041632
 Q    582 581  89     1.638949355109    21.89781453   113.95488063
 Q    409 408 407     3.965769377475    90.05211467   138.23407144
 Q    584 409 408     3.143143480431   151.77103730   254.37784578
 Q    584 409 408     1.667355389371   167.39261335   205.71175897
 Q    120 119  85     4.180610678335   131.14132390   132.87248250
 Q    587 120 119     3.074741796250   123.33721804   227.69984018
 Q    587 120 119     1.634148800821   116.45606790   201.59037080
 Q    445 443 215     3.243785229265    98.97277153   111.72519127
 Q    590 445 443     3.048556429089   147.12878417   288.23075613
 Q    591 590 445     1.601034152474    24.50126514   196.98334266
 Q    552 551 483     3.717000516760   155.21017135   228.80456374
 Q    593 552 551     3.105941824329    68.60950015   208.07891590
 Q    594 593 552     1.660165009839    21.05826873   269.84671173
 Q    182 116  55     4.798044052984    93.30355661   249.06321169
 Q    596 182 116     2.962051528509    77.06435016   354.87631834
 Q    596 182 116     1.602817538326    82.00841488   332.08052057
 Q    514 513 512     4.337405203795   114.05231698   125.94002432
 Q    599 514 513     2.988158392557   160.44185694     6.21344817
 Q    599 514 513     1.602706134848   152.23392443   307.94208337
 Q     82  80  55     4.685415801653   162.90327529   109.25572473
 Q    602  82  80     2.983733349184    69.23718456   201.38618152
 Q    603 602  82     1.611815649056    23.65148195    39.44392130
 Q    455 332 321     4.167606659946   112.39349498   104.72990334
 Q    605 455 332     2.863480753883    77.25055269   125.75552557
 Q    606 605 455     1.547384564176    23.66963491    59.16841699
 Q    535 534 533     4.395228375555    88.85138029   102.24392072
 Q    608 535 534     2.722124094718   154.48464353   267.39658079
 Q    609 608 535     1.520965422717    29.46803266   220.85121450
 Q    592 591 590     3.539190176754   105.56600657   233.26386610
 Q    611 592 591     2.867219631808   148.81454183    95.58387438
 Q    612 611 592     1.553718071655    24.27344552   191.78502820
 Q    437 143 113     3.992110752807    97.13353428   262.24550572
 Q    614 437 143     2.788995066457    61.67760213   315.10761523
 Q    614 437 143     1.576194729072    58.32674271   282.95971657
 Q    544 543 542     3.889440186598   122.85721784   242.14889850
 Q    617 544 543     2.801578743938   144.05130584     0.49588300
 Q    618 617 544     1.543803319203    25.18656324   138.49238586
 Q    107  88  86     4.888878922225    56.09622913   225.36177033
 Q    620 107  88     2.945791508708    61.14886791    71.09881212
 Q    620 107  88     1.595112445448    44.23962551    94.10101300
 Q    409 408 407     4.468273327878   128.03241679   216.47977556
 Q    623 409 408     2.879399466609   124.76157298    34.70170611
 Q    623 409 408     1.587707367728   139.60983335     4.62806165
 Q    462 461 392     4.638767674101   152.65816248    17.87645786
 Q    626 462 461     2.840881304519    71.26964086   116.61288332
 Q    626 462 461     1.575288218729    45.65118303   111.05557407
 Q    274 273 272     3.885030597364    83.51451389   123.68772724
 Q    629 274 273     2.887511426469   158.15454570   345.43584521
 Q    630 629 274     1.575061509622    24.83429404    78.23858711
 Q    166 164  46     4.226612351314   101.52526113   346.12111231
 Q    632 166 164     2.929806923148   146.68565092   160.58502530
 Q    633 632 166     1.574381186427    23.60411084   239.83855291
 Q    434 137 101     4.462195238527    73.94954481   219.47355671
 Q    635 434 137     3.104331753293    56.97271134    36.46808441
 Q    636 635 434     1.661562591121    21.11728083    50.49962083
 Q    355 354 353     3.278497845935   106.59901117   119.35718809
 Q    638 355 354     2.890848662286   168.12384894    44.52847970
 Q    639 638 355     1.602037551296    25.90201082   180.57163669

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
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
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    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
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    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 final052.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    640
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 (  3.1 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    231237
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    275219
          la=0 lb=0:  61152 shell pairs
          la=1 lb=0:  66194 shell pairs
          la=1 lb=1:  17968 shell pairs
          la=2 lb=0:  34620 shell pairs
          la=2 lb=1:  19579 shell pairs
          la=2 lb=2:   5257 shell pairs
          la=3 lb=0:  13640 shell pairs
          la=3 lb=1:   7849 shell pairs
          la=3 lb=2:   4121 shell pairs
          la=3 lb=3:    857 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4764.089123601926 Eh

SHARK setup successfully completed in   8.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 320.5 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         .... final052.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            ....   4764.0891236019 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                        ... 2.402e-06
Time for diagonalization                   ...    0.921 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.985 sec
Total time needed                          ...    1.936 sec

Time for model grid setup =    1.874 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  =    319.972778410
     EX              =   -277.093180308
     EC              =    -10.924498292
     EX+EC           =   -288.017678600
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.5 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                  ...   412527
Total number of batches                      ...     6616
Average number of points per batch           ...       62
Average number of grid points per atom       ...      645
Time for grid setup =    6.449 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                  ...    52433
Total number of batches                      ...     1033
Average number of points per batch           ...       50
Average number of grid points per atom       ...       82
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                  ...   114304
Total number of batches                      ...     1956
Average number of points per batch           ...       58
Average number of grid points per atom       ...      179
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                  ...   244052
Total number of batches                      ...     3986
Average number of points per batch           ...       61
Average number of grid points per atom       ...      381
UseSFitting                                  ... on

Time for X-Grid setup             =   11.680 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.189 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2544.7158213544   0.000000000000 1.63817564  0.00151559  0.4038652 0.7000
  1  -2546.1455460273  -1.429724672894 1.21342280  0.00109259  0.1595706 0.7000
                               ***Turning on DIIS***
  2  -2546.5998286119  -0.454282584541 0.52919208  0.00075198  0.0357541 0.0000
  3  -2547.4214030394  -0.821574427526 1.15320735  0.00098058  0.0916093 0.0000
  4  -2547.5754520435  -0.154049004117 0.28131066  0.00023771  0.0166617 0.0000
  5  -2547.5805062252  -0.005054181729 0.08196226  0.00006630  0.0047026 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  -2547.58084248  -0.0003362582  0.000173  0.000173  0.006490  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2547.58091647  -0.0000739883  0.000085  0.000215  0.011724  0.000041
  8  -2547.58091812  -0.0000016500  0.000081  0.000082  0.004325  0.000010
  9  -2547.58092425  -0.0000061237  0.000015  0.000037  0.003389  0.000009
 10  -2547.58092427  -0.0000000267  0.000015  0.000013  0.003256  0.000004
 11  -2547.58092441  -0.0000001343  0.000003  0.000010  0.004779  0.000005
 12  -2547.58092445  -0.0000000426  0.000003  0.000002  0.001877  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  13 CYCLES          *
               *****************************************************

Old exchange energy                            =    -56.311563139 Eh
New exchange energy                            =    -56.311419417 Eh
Exchange energy change after final integration =      0.000143722 Eh
Total energy after final integration           =  -2547.580780610 Eh
Final COS-X integration done in                =    73.888 sec

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

Total Energy       :        -2547.58078061 Eh          -69323.19736 eV

Components:
Nuclear Repulsion  :         4764.08912360 Eh          129637.45569 eV
Electronic Energy  :        -7311.66990421 Eh         -198960.65306 eV
One Electron Energy:       -13115.34365770 Eh         -356886.64469 eV
Two Electron Energy:         5803.67375349 Eh          157925.99163 eV
Max COSX asymmetry :            0.00000767 Eh               0.00021 eV

Virial components:
Potential Energy   :        -4906.55140806 Eh         -133514.05154 eV
Kinetic Energy     :         2358.97062745 Eh           64190.85417 eV
Virial Ratio       :            2.07995443


DFT components:
N(Alpha)           :      160.000239578313 electrons
N(Beta)            :      160.000239578313 electrons
N(Total)           :      320.000479156625 electrons
E(X)               :     -224.293153927105 Eh       
E(C)               :      -12.961033293011 Eh       
E(XC)              :     -237.254187220116 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.1704e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.4409e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1315e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    9.9209e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0230e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final052.orca.gbw) ****
             **** DENSITY final052.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final052.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final052.orca.gbw) ****
             **** DENSITY final052.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.178648      -521.8775 
   1   2.0000     -19.167832      -521.5832 
   2   2.0000     -19.165389      -521.5167 
   3   2.0000     -19.162764      -521.4453 
   4   2.0000     -19.160554      -521.3852 
   5   2.0000     -19.158393      -521.3264 
   6   2.0000     -19.157346      -521.2979 
   7   2.0000     -19.157230      -521.2947 
   8   2.0000     -19.156305      -521.2696 
   9   2.0000     -19.154058      -521.2084 
  10   2.0000     -19.150931      -521.1233 
  11   2.0000     -19.150597      -521.1142 
  12   2.0000     -19.149493      -521.0842 
  13   2.0000     -19.147841      -521.0392 
  14   2.0000     -19.145020      -520.9625 
  15   2.0000     -19.143046      -520.9088 
  16   2.0000     -19.142311      -520.8888 
  17   2.0000     -19.141621      -520.8700 
  18   2.0000     -19.141163      -520.8575 
  19   2.0000     -19.140380      -520.8362 
  20   2.0000     -19.139145      -520.8026 
  21   2.0000     -19.138472      -520.7843 
  22   2.0000     -19.134966      -520.6889 
  23   2.0000     -19.134405      -520.6736 
  24   2.0000     -19.131900      -520.6055 
  25   2.0000     -19.126169      -520.4495 
  26   2.0000     -19.124523      -520.4047 
  27   2.0000     -19.121140      -520.3127 
  28   2.0000     -19.114270      -520.1257 
  29   2.0000     -10.235754      -278.5290 
  30   2.0000     -10.229948      -278.3710 
  31   2.0000     -10.189592      -277.2729 
  32   2.0000     -10.181051      -277.0405 
  33   2.0000      -1.060588       -28.8601 
  34   2.0000      -1.060465       -28.8567 
  35   2.0000      -1.053017       -28.6541 
  36   2.0000      -1.044064       -28.4104 
  37   2.0000      -1.042367       -28.3643 
  38   2.0000      -1.040629       -28.3170 
  39   2.0000      -1.040206       -28.3054 
  40   2.0000      -1.039204       -28.2782 
  41   2.0000      -1.032928       -28.1074 
  42   2.0000      -1.031085       -28.0572 
  43   2.0000      -1.030987       -28.0546 
  44   2.0000      -1.030722       -28.0474 
  45   2.0000      -1.030419       -28.0391 
  46   2.0000      -1.026969       -27.9453 
  47   2.0000      -1.025281       -27.8993 
  48   2.0000      -1.024655       -27.8823 
  49   2.0000      -1.022879       -27.8339 
  50   2.0000      -1.021185       -27.7879 
  51   2.0000      -1.019590       -27.7445 
  52   2.0000      -1.019024       -27.7290 
  53   2.0000      -1.018607       -27.7177 
  54   2.0000      -1.015731       -27.6394 
  55   2.0000      -1.013424       -27.5767 
  56   2.0000      -1.011427       -27.5223 
  57   2.0000      -1.006706       -27.3939 
  58   2.0000      -1.005901       -27.3720 
  59   2.0000      -1.002825       -27.2883 
  60   2.0000      -0.997447       -27.1419 
  61   2.0000      -0.991460       -26.9790 
  62   2.0000      -0.802500       -21.8371 
  63   2.0000      -0.730255       -19.8712 
  64   2.0000      -0.653662       -17.7871 
  65   2.0000      -0.586858       -15.9692 
  66   2.0000      -0.585378       -15.9289 
  67   2.0000      -0.579602       -15.7718 
  68   2.0000      -0.568195       -15.4614 
  69   2.0000      -0.561154       -15.2698 
  70   2.0000      -0.560867       -15.2620 
  71   2.0000      -0.559591       -15.2273 
  72   2.0000      -0.557935       -15.1822 
  73   2.0000      -0.555761       -15.1230 
  74   2.0000      -0.554460       -15.0876 
  75   2.0000      -0.552929       -15.0460 
  76   2.0000      -0.552792       -15.0422 
  77   2.0000      -0.549404       -14.9500 
  78   2.0000      -0.547553       -14.8997 
  79   2.0000      -0.546395       -14.8682 
  80   2.0000      -0.544208       -14.8086 
  81   2.0000      -0.542011       -14.7489 
  82   2.0000      -0.537254       -14.6194 
  83   2.0000      -0.536971       -14.6117 
  84   2.0000      -0.536588       -14.6013 
  85   2.0000      -0.533799       -14.5254 
  86   2.0000      -0.531734       -14.4692 
  87   2.0000      -0.528205       -14.3732 
  88   2.0000      -0.525935       -14.3114 
  89   2.0000      -0.525255       -14.2929 
  90   2.0000      -0.524977       -14.2854 
  91   2.0000      -0.524722       -14.2784 
  92   2.0000      -0.515258       -14.0209 
  93   2.0000      -0.505804       -13.7636 
  94   2.0000      -0.504247       -13.7213 
  95   2.0000      -0.482977       -13.1425 
  96   2.0000      -0.465535       -12.6679 
  97   2.0000      -0.452385       -12.3100 
  98   2.0000      -0.449747       -12.2382 
  99   2.0000      -0.448692       -12.2095 
 100   2.0000      -0.443961       -12.0808 
 101   2.0000      -0.442223       -12.0335 
 102   2.0000      -0.438972       -11.9450 
 103   2.0000      -0.437978       -11.9180 
 104   2.0000      -0.435138       -11.8407 
 105   2.0000      -0.432704       -11.7745 
 106   2.0000      -0.429221       -11.6797 
 107   2.0000      -0.427271       -11.6266 
 108   2.0000      -0.425363       -11.5747 
 109   2.0000      -0.423143       -11.5143 
 110   2.0000      -0.422658       -11.5011 
 111   2.0000      -0.421728       -11.4758 
 112   2.0000      -0.420056       -11.4303 
 113   2.0000      -0.416658       -11.3378 
 114   2.0000      -0.412410       -11.2222 
 115   2.0000      -0.410902       -11.1812 
 116   2.0000      -0.408184       -11.1072 
 117   2.0000      -0.405861       -11.0440 
 118   2.0000      -0.405114       -11.0237 
 119   2.0000      -0.400710       -10.9039 
 120   2.0000      -0.398997       -10.8573 
 121   2.0000      -0.396452       -10.7880 
 122   2.0000      -0.395428       -10.7601 
 123   2.0000      -0.391084       -10.6419 
 124   2.0000      -0.387249       -10.5376 
 125   2.0000      -0.384103       -10.4520 
 126   2.0000      -0.383196       -10.4273 
 127   2.0000      -0.369195       -10.0463 
 128   2.0000      -0.368515       -10.0278 
 129   2.0000      -0.363109        -9.8807 
 130   2.0000      -0.362185        -9.8555 
 131   2.0000      -0.356482        -9.7004 
 132   2.0000      -0.356150        -9.6913 
 133   2.0000      -0.353028        -9.6064 
 134   2.0000      -0.350897        -9.5484 
 135   2.0000      -0.350177        -9.5288 
 136   2.0000      -0.347214        -9.4482 
 137   2.0000      -0.345543        -9.4027 
 138   2.0000      -0.344885        -9.3848 
 139   2.0000      -0.344353        -9.3703 
 140   2.0000      -0.342272        -9.3137 
 141   2.0000      -0.341489        -9.2924 
 142   2.0000      -0.341229        -9.2853 
 143   2.0000      -0.340309        -9.2603 
 144   2.0000      -0.339630        -9.2418 
 145   2.0000      -0.338886        -9.2216 
 146   2.0000      -0.337013        -9.1706 
 147   2.0000      -0.335430        -9.1275 
 148   2.0000      -0.332256        -9.0411 
 149   2.0000      -0.330851        -9.0029 
 150   2.0000      -0.328116        -8.9285 
 151   2.0000      -0.326230        -8.8772 
 152   2.0000      -0.325721        -8.8633 
 153   2.0000      -0.320781        -8.7289 
 154   2.0000      -0.316836        -8.6215 
 155   2.0000      -0.314828        -8.5669 
 156   2.0000      -0.309701        -8.4274 
 157   2.0000      -0.303453        -8.2574 
 158   2.0000      -0.301406        -8.2017 
 159   2.0000      -0.294537        -8.0147 
 160   0.0000      -0.035436        -0.9643 
 161   0.0000      -0.025499        -0.6939 
 162   0.0000      -0.022340        -0.6079 
 163   0.0000      -0.011208        -0.3050 
 164   0.0000      -0.007245        -0.1971 
 165   0.0000       0.002443         0.0665 
 166   0.0000       0.007940         0.2160 
 167   0.0000       0.010679         0.2906 
 168   0.0000       0.012231         0.3328 
 169   0.0000       0.019852         0.5402 
 170   0.0000       0.024498         0.6666 
 171   0.0000       0.028507         0.7757 
 172   0.0000       0.033650         0.9157 
 173   0.0000       0.035259         0.9594 
 174   0.0000       0.037453         1.0191 
 175   0.0000       0.041210         1.1214 
 176   0.0000       0.047346         1.2883 
 177   0.0000       0.049173         1.3381 
 178   0.0000       0.054171         1.4741 
 179   0.0000       0.055103         1.4994 
 180   0.0000       0.059662         1.6235 
 181   0.0000       0.062248         1.6939 
 182   0.0000       0.064394         1.7523 
 183   0.0000       0.066582         1.8118 
 184   0.0000       0.070575         1.9204 
 185   0.0000       0.071852         1.9552 
 186   0.0000       0.074583         2.0295 
 187   0.0000       0.078225         2.1286 
 188   0.0000       0.081114         2.2072 
 189   0.0000       0.083004         2.2587 
 190   0.0000       0.085138         2.3167 
 191   0.0000       0.085730         2.3328 
 192   0.0000       0.087846         2.3904 
 193   0.0000       0.090899         2.4735 
 194   0.0000       0.094780         2.5791 
 195   0.0000       0.095846         2.6081 
 196   0.0000       0.097018         2.6400 
 197   0.0000       0.098779         2.6879 
 198   0.0000       0.101880         2.7723 
 199   0.0000       0.102893         2.7999 
 200   0.0000       0.107108         2.9146 
 201   0.0000       0.108413         2.9501 
 202   0.0000       0.109973         2.9925 
 203   0.0000       0.110964         3.0195 
 204   0.0000       0.111260         3.0275 
 205   0.0000       0.113499         3.0885 
 206   0.0000       0.115891         3.1535 
 207   0.0000       0.117701         3.2028 
 208   0.0000       0.118712         3.2303 
 209   0.0000       0.119650         3.2558 
 210   0.0000       0.121759         3.3132 
 211   0.0000       0.123236         3.3534 
 212   0.0000       0.125262         3.4085 
 213   0.0000       0.128005         3.4832 
 214   0.0000       0.129057         3.5118 
 215   0.0000       0.129439         3.5222 
 216   0.0000       0.131943         3.5903 
 217   0.0000       0.132293         3.5999 
 218   0.0000       0.136878         3.7246 
 219   0.0000       0.138622         3.7721 
 220   0.0000       0.139037         3.7834 
 221   0.0000       0.139990         3.8093 
 222   0.0000       0.142848         3.8871 
 223   0.0000       0.144455         3.9308 
 224   0.0000       0.145160         3.9500 
 225   0.0000       0.146963         3.9991 
 226   0.0000       0.147645         4.0176 
 227   0.0000       0.149108         4.0574 
 228   0.0000       0.149989         4.0814 
 229   0.0000       0.151777         4.1301 
 230   0.0000       0.152382         4.1465 
 231   0.0000       0.154388         4.2011 
 232   0.0000       0.155207         4.2234 
 233   0.0000       0.156831         4.2676 
 234   0.0000       0.159060         4.3282 
 235   0.0000       0.160349         4.3633 
 236   0.0000       0.161696         4.4000 
 237   0.0000       0.162110         4.4112 
 238   0.0000       0.163689         4.4542 
 239   0.0000       0.165677         4.5083 
 240   0.0000       0.166883         4.5411 
 241   0.0000       0.167504         4.5580 
 242   0.0000       0.169430         4.6104 
 243   0.0000       0.169490         4.6121 
 244   0.0000       0.171554         4.6682 
 245   0.0000       0.174025         4.7355 
 246   0.0000       0.174688         4.7535 
 247   0.0000       0.176948         4.8150 
 248   0.0000       0.177635         4.8337 
 249   0.0000       0.178944         4.8693 
 250   0.0000       0.180773         4.9191 
 251   0.0000       0.182185         4.9575 
 252   0.0000       0.182921         4.9775 
 253   0.0000       0.184256         5.0139 
 254   0.0000       0.185811         5.0562 
 255   0.0000       0.187721         5.1081 
 256   0.0000       0.189051         5.1443 
 257   0.0000       0.189476         5.1559 
 258   0.0000       0.191202         5.2029 
 259   0.0000       0.192705         5.2438 
 260   0.0000       0.195509         5.3201 
 261   0.0000       0.196158         5.3377 
 262   0.0000       0.198221         5.3939 
 263   0.0000       0.200047         5.4436 
 264   0.0000       0.201970         5.4959 
 265   0.0000       0.203598         5.5402 
 266   0.0000       0.204453         5.5634 
 267   0.0000       0.206499         5.6191 
 268   0.0000       0.207114         5.6358 
 269   0.0000       0.208965         5.6862 
 270   0.0000       0.210093         5.7169 
 271   0.0000       0.214118         5.8264 
 272   0.0000       0.214164         5.8277 
 273   0.0000       0.216316         5.8863 
 274   0.0000       0.216629         5.8948 
 275   0.0000       0.217986         5.9317 
 276   0.0000       0.219047         5.9606 
 277   0.0000       0.220617         6.0033 
 278   0.0000       0.221555         6.0288 
 279   0.0000       0.224934         6.1208 
 280   0.0000       0.226991         6.1767 
 281   0.0000       0.227788         6.1984 
 282   0.0000       0.229765         6.2522 
 283   0.0000       0.232280         6.3207 
 284   0.0000       0.232442         6.3251 
 285   0.0000       0.234312         6.3760 
 286   0.0000       0.237334         6.4582 
 287   0.0000       0.239079         6.5057 
 288   0.0000       0.241109         6.5609 
 289   0.0000       0.241994         6.5850 
 290   0.0000       0.243766         6.6332 
 291   0.0000       0.246364         6.7039 
 292   0.0000       0.248551         6.7634 
 293   0.0000       0.250224         6.8089 
 294   0.0000       0.250784         6.8242 
 295   0.0000       0.253229         6.8907 
 296   0.0000       0.254500         6.9253 
 297   0.0000       0.257081         6.9955 
 298   0.0000       0.258637         7.0379 
 299   0.0000       0.259675         7.0661 
 300   0.0000       0.262291         7.1373 
 301   0.0000       0.263065         7.1584 
 302   0.0000       0.265170         7.2156 
 303   0.0000       0.267701         7.2845 
 304   0.0000       0.269200         7.3253 
 305   0.0000       0.271139         7.3781 
 306   0.0000       0.272892         7.4258 
 307   0.0000       0.274678         7.4744 
 308   0.0000       0.276528         7.5247 
 309   0.0000       0.277273         7.5450 
 310   0.0000       0.280624         7.6362 
 311   0.0000       0.282379         7.6839 
 312   0.0000       0.284424         7.7396 
 313   0.0000       0.286076         7.7845 
 314   0.0000       0.286268         7.7898 
 315   0.0000       0.291415         7.9298 
 316   0.0000       0.291997         7.9456 
 317   0.0000       0.295045         8.0286 
 318   0.0000       0.296176         8.0593 
 319   0.0000       0.297861         8.1052 
 320   0.0000       0.301128         8.1941 
 321   0.0000       0.304574         8.2879 
 322   0.0000       0.307524         8.3682 
 323   0.0000       0.310613         8.4522 
 324   0.0000       0.311819         8.4850 
 325   0.0000       0.312181         8.4949 
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 1216   0.0000       2.469901        67.2094 
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 1224   0.0000       2.489416        67.7404 
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 1652   0.0000       4.198622       114.2503 
 1653   0.0000       4.201699       114.3340 
 1654   0.0000       4.204443       114.4087 
 1655   0.0000       4.206764       114.4719 
 1656   0.0000       4.209844       114.5557 
 1657   0.0000       4.210210       114.5656 
 1658   0.0000       4.212646       114.6319 
 1659   0.0000       4.217428       114.7620 
 1660   0.0000       4.220629       114.8491 
 1661   0.0000       4.224108       114.9438 
 1662   0.0000       4.226386       115.0058 
 1663   0.0000       4.228630       115.0669 
 1664   0.0000       4.231193       115.1366 
 1665   0.0000       4.237119       115.2979 
 1666   0.0000       4.238510       115.3357 
 1667   0.0000       4.242516       115.4447 
 1668   0.0000       4.246713       115.5589 
 1669   0.0000       4.248737       115.6140 
 1670   0.0000       4.250424       115.6599 
 1671   0.0000       4.253922       115.7551 
 1672   0.0000       4.258959       115.8922 
 1673   0.0000       4.260160       115.9248 
 1674   0.0000       4.263578       116.0178 
 1675   0.0000       4.266026       116.0845 
 1676   0.0000       4.269060       116.1670 
 1677   0.0000       4.271350       116.2294 
 1678   0.0000       4.274299       116.3096 
 1679   0.0000       4.278977       116.4369 
 1680   0.0000       4.283556       116.5615 
 1681   0.0000       4.284654       116.5914 
 1682   0.0000       4.287790       116.6767 
 1683   0.0000       4.291817       116.7863 
 1684   0.0000       4.294046       116.8469 
 1685   0.0000       4.295532       116.8874 
 1686   0.0000       4.303373       117.1007 
 1687   0.0000       4.307154       117.2036 
 1688   0.0000       4.308849       117.2498 
 1689   0.0000       4.316334       117.4534 
 1690   0.0000       4.318325       117.5076 
 1691   0.0000       4.320011       117.5535 
 1692   0.0000       4.321500       117.5940 
 1693   0.0000       4.327203       117.7492 
 1694   0.0000       4.333127       117.9104 
 1695   0.0000       4.338556       118.0581 
 1696   0.0000       4.341994       118.1517 
 1697   0.0000       4.342862       118.1753 
 1698   0.0000       4.352634       118.4412 
 1699   0.0000       4.356550       118.5477 
 1700   0.0000       4.358271       118.5946 
 1701   0.0000       4.363267       118.7305 
 1702   0.0000       4.365466       118.7904 
 1703   0.0000       4.374889       119.0468 
 1704   0.0000       4.378786       119.1528 
 1705   0.0000       4.380990       119.2128 
 1706   0.0000       4.382135       119.2440 
 1707   0.0000       4.388448       119.4157 
 1708   0.0000       4.391012       119.4855 
 1709   0.0000       4.395214       119.5998 
 1710   0.0000       4.399953       119.7288 
 1711   0.0000       4.406914       119.9182 
 1712   0.0000       4.410021       120.0028 
 1713   0.0000       4.410571       120.0177 
 1714   0.0000       4.422069       120.3306 
 1715   0.0000       4.426457       120.4500 
 1716   0.0000       4.430296       120.5545 
 1717   0.0000       4.434069       120.6572 
 1718   0.0000       4.438902       120.7887 
 1719   0.0000       4.446359       120.9916 
 1720   0.0000       4.452007       121.1453 
 1721   0.0000       4.456633       121.2712 
 1722   0.0000       4.462362       121.4270 
 1723   0.0000       4.465572       121.5144 
 1724   0.0000       4.469731       121.6276 
 1725   0.0000       4.474161       121.7481 
 1726   0.0000       4.479879       121.9037 
 1727   0.0000       4.481219       121.9402 
 1728   0.0000       4.487129       122.1010 
 1729   0.0000       4.495083       122.3174 
 1730   0.0000       4.502234       122.5120 
 1731   0.0000       4.508527       122.6833 
 1732   0.0000       4.516414       122.8979 
 1733   0.0000       4.520493       123.0089 
 1734   0.0000       4.521884       123.0467 
 1735   0.0000       4.528625       123.2302 
 1736   0.0000       4.532426       123.3336 
 1737   0.0000       4.539188       123.5176 
 1738   0.0000       4.542740       123.6143 
 1739   0.0000       4.554117       123.9238 
 1740   0.0000       4.560237       124.0904 
 1741   0.0000       4.565246       124.2267 
 1742   0.0000       4.567798       124.2961 
 1743   0.0000       4.575109       124.4950 
 1744   0.0000       4.581094       124.6579 
 1745   0.0000       4.586889       124.8156 
 1746   0.0000       4.590070       124.9022 
 1747   0.0000       4.595896       125.0607 
 1748   0.0000       4.605610       125.3250 
 1749   0.0000       4.607232       125.3692 
 1750   0.0000       4.622017       125.7715 
 1751   0.0000       4.626976       125.9064 
 1752   0.0000       4.637635       126.1965 
 1753   0.0000       4.639745       126.2539 
 1754   0.0000       4.642390       126.3259 
 1755   0.0000       4.645671       126.4151 
 1756   0.0000       4.647804       126.4732 
 1757   0.0000       4.652741       126.6075 
 1758   0.0000       4.654835       126.6645 
 1759   0.0000       4.658895       126.7750 
 1760   0.0000       4.664964       126.9401 
 1761   0.0000       4.667498       127.0091 
 1762   0.0000       4.674634       127.2033 
 1763   0.0000       4.679126       127.3255 
 1764   0.0000       4.682559       127.4189 
 1765   0.0000       4.684374       127.4683 
 1766   0.0000       4.685185       127.4904 
 1767   0.0000       4.689395       127.6049 
 1768   0.0000       4.690875       127.6452 
 1769   0.0000       4.700059       127.8951 
 1770   0.0000       4.701680       127.9392 
 1771   0.0000       4.703719       127.9947 
 1772   0.0000       4.706377       128.0670 
 1773   0.0000       4.710766       128.1865 
 1774   0.0000       4.715713       128.3211 
 1775   0.0000       4.716658       128.3468 
 1776   0.0000       4.718653       128.4011 
 1777   0.0000       4.723515       128.5334 
 1778   0.0000       4.724788       128.5680 
 1779   0.0000       4.727607       128.6447 
 1780   0.0000       4.729174       128.6874 
 1781   0.0000       4.734737       128.8387 
 1782   0.0000       4.740419       128.9934 
 1783   0.0000       4.744640       129.1082 
 1784   0.0000       4.749593       129.2430 
 1785   0.0000       4.752873       129.3322 
 1786   0.0000       4.756768       129.4382 
 1787   0.0000       4.759877       129.5228 
 1788   0.0000       4.762515       129.5946 
 1789   0.0000       4.766296       129.6975 
 1790   0.0000       4.766862       129.7129 
 1791   0.0000       4.772420       129.8642 
 1792   0.0000       4.776152       129.9657 
 1793   0.0000       4.777359       129.9985 
 1794   0.0000       4.780197       130.0758 
 1795   0.0000       4.780450       130.0827 
 1796   0.0000       4.785505       130.2202 
 1797   0.0000       4.789712       130.3347 
 1798   0.0000       4.791781       130.3910 
 1799   0.0000       4.795852       130.5018 
 1800   0.0000       4.796384       130.5162 
 1801   0.0000       4.799358       130.5972 
 1802   0.0000       4.799872       130.6112 
 1803   0.0000       4.803257       130.7033 
 1804   0.0000       4.808419       130.8437 
 1805   0.0000       4.809002       130.8596 
 1806   0.0000       4.814021       130.9962 
 1807   0.0000       4.814633       131.0128 
 1808   0.0000       4.817131       131.0808 
 1809   0.0000       4.819313       131.1402 
 1810   0.0000       4.819955       131.1576 
 1811   0.0000       4.823621       131.2574 
 1812   0.0000       4.829088       131.4062 
 1813   0.0000       4.833912       131.5374 
 1814   0.0000       4.837531       131.6359 
 1815   0.0000       4.839657       131.6938 
 1816   0.0000       4.841292       131.7383 
 1817   0.0000       4.843699       131.8037 
 1818   0.0000       4.847312       131.9021 
 1819   0.0000       4.849249       131.9548 
 1820   0.0000       4.853951       132.0827 
 1821   0.0000       4.855580       132.1270 
 1822   0.0000       4.858191       132.1981 
 1823   0.0000       4.860564       132.2627 
 1824   0.0000       4.865867       132.4070 
 1825   0.0000       4.872162       132.5783 
 1826   0.0000       4.874678       132.6467 
 1827   0.0000       4.879051       132.7657 
 1828   0.0000       4.881499       132.8323 
 1829   0.0000       4.885593       132.9437 
 1830   0.0000       4.886488       132.9681 
 1831   0.0000       4.891206       133.0965 
 1832   0.0000       4.894454       133.1849 
 1833   0.0000       4.895845       133.2227 
 1834   0.0000       4.898356       133.2910 
 1835   0.0000       4.901855       133.3862 
 1836   0.0000       4.907356       133.5359 
 1837   0.0000       4.908206       133.5591 
 1838   0.0000       4.911637       133.6524 
 1839   0.0000       4.917431       133.8101 
 1840   0.0000       4.922073       133.9364 
 1841   0.0000       4.923688       133.9804 
 1842   0.0000       4.925023       134.0167 
 1843   0.0000       4.932287       134.2144 
 1844   0.0000       4.933350       134.2433 
 1845   0.0000       4.937089       134.3450 
 1846   0.0000       4.941871       134.4751 
 1847   0.0000       4.946510       134.6014 
 1848   0.0000       4.950064       134.6981 
 1849   0.0000       4.953571       134.7935 
 1850   0.0000       4.955672       134.8507 
 1851   0.0000       4.960652       134.9862 
 1852   0.0000       4.968199       135.1916 
 1853   0.0000       4.968410       135.1973 
 1854   0.0000       4.972741       135.3152 
 1855   0.0000       4.973746       135.3425 
 1856   0.0000       4.974713       135.3688 
 1857   0.0000       4.978976       135.4848 
 1858   0.0000       4.982907       135.5918 
 1859   0.0000       4.987188       135.7083 
 1860   0.0000       4.993238       135.8729 
 1861   0.0000       4.996746       135.9684 
 1862   0.0000       5.000734       136.0769 
 1863   0.0000       5.008729       136.2944 
 1864   0.0000       5.010345       136.3384 
 1865   0.0000       5.016033       136.4932 
 1866   0.0000       5.018253       136.5536 
 1867   0.0000       5.019580       136.5897 
 1868   0.0000       5.022756       136.6761 
 1869   0.0000       5.031414       136.9117 
 1870   0.0000       5.033751       136.9753 
 1871   0.0000       5.035172       137.0140 
 1872   0.0000       5.039609       137.1347 
 1873   0.0000       5.044865       137.2777 
 1874   0.0000       5.046445       137.3208 
 1875   0.0000       5.051456       137.4571 
 1876   0.0000       5.053243       137.5057 
 1877   0.0000       5.057393       137.6187 
 1878   0.0000       5.061902       137.7414 
 1879   0.0000       5.064063       137.8002 
 1880   0.0000       5.067902       137.9046 
 1881   0.0000       5.071753       138.0094 
 1882   0.0000       5.074908       138.0953 
 1883   0.0000       5.079870       138.2303 
 1884   0.0000       5.080487       138.2471 
 1885   0.0000       5.081754       138.2816 
 1886   0.0000       5.094351       138.6243 
 1887   0.0000       5.096280       138.6768 
 1888   0.0000       5.097353       138.7060 
 1889   0.0000       5.106909       138.9661 
 1890   0.0000       5.109239       139.0295 
 1891   0.0000       5.113578       139.1475 
 1892   0.0000       5.118329       139.2768 
 1893   0.0000       5.119009       139.2953 
 1894   0.0000       5.125254       139.4652 
 1895   0.0000       5.130285       139.6022 
 1896   0.0000       5.138689       139.8308 
 1897   0.0000       5.142215       139.9268 
 1898   0.0000       5.143958       139.9742 
 1899   0.0000       5.151475       140.1788 
 1900   0.0000       5.153732       140.2402 
 1901   0.0000       5.156937       140.3274 
 1902   0.0000       5.161114       140.4411 
 1903   0.0000       5.170999       140.7100 
 1904   0.0000       5.184049       141.0652 
 1905   0.0000       5.187655       141.1633 
 1906   0.0000       5.192932       141.3069 
 1907   0.0000       5.198763       141.4655 
 1908   0.0000       5.208880       141.7408 
 1909   0.0000       5.216661       141.9526 
 1910   0.0000       5.226097       142.2093 
 1911   0.0000       5.228370       142.2712 
 1912   0.0000       5.237594       142.5222 
 1913   0.0000       5.245053       142.7251 
 1914   0.0000       5.252248       142.9209 
 1915   0.0000       5.258875       143.1013 
 1916   0.0000       5.266132       143.2987 
 1917   0.0000       5.268966       143.3759 
 1918   0.0000       5.274542       143.5276 
 1919   0.0000       5.281008       143.7035 
 1920   0.0000       5.289796       143.9427 
 1921   0.0000       5.296541       144.1262 
 1922   0.0000       5.301264       144.2547 
 1923   0.0000       5.304060       144.3308 
 1924   0.0000       5.311175       144.5244 
 1925   0.0000       5.327730       144.9749 
 1926   0.0000       5.336147       145.2039 
 1927   0.0000       5.348499       145.5401 
 1928   0.0000       5.351929       145.6334 
 1929   0.0000       5.358309       145.8070 
 1930   0.0000       5.361170       145.8849 
 1931   0.0000       5.368512       146.0846 
 1932   0.0000       5.370749       146.1455 
 1933   0.0000       5.386934       146.5859 
 1934   0.0000       5.393834       146.7737 
 1935   0.0000       5.402066       146.9977 
 1936   0.0000       5.406243       147.1114 
 1937   0.0000       5.407956       147.1580 
 1938   0.0000       5.417813       147.4262 
 1939   0.0000       5.425164       147.6262 
 1940   0.0000       5.430036       147.7588 
 1941   0.0000       5.433220       147.8454 
 1942   0.0000       5.436847       147.9441 
 1943   0.0000       5.442939       148.1099 
 1944   0.0000       5.448488       148.2609 
 1945   0.0000       5.459089       148.5494 
 1946   0.0000       5.474719       148.9747 
 1947   0.0000       5.487493       149.3223 
 1948   0.0000       5.497096       149.5836 
 1949   0.0000       5.511098       149.9646 
 1950   0.0000       5.515496       150.0843 
 1951   0.0000       5.524521       150.3299 
 1952   0.0000       5.528972       150.4510 
 1953   0.0000       5.536752       150.6627 
 1954   0.0000       5.546453       150.9267 
 1955   0.0000       5.562633       151.3669 
 1956   0.0000       5.588600       152.0735 
 1957   0.0000       5.591086       152.1412 
 1958   0.0000       5.607801       152.5960 
 1959   0.0000       5.612705       152.7295 
 1960   0.0000       5.627574       153.1341 
 1961   0.0000       5.636031       153.3642 
 1962   0.0000       5.638909       153.4425 
 1963   0.0000       5.657140       153.9386 
 1964   0.0000       5.663443       154.1101 
 1965   0.0000       5.671908       154.3405 
 1966   0.0000       5.684212       154.6753 
 1967   0.0000       5.690071       154.8347 
 1968   0.0000       5.696014       154.9964 
 1969   0.0000       5.707072       155.2973 
 1970   0.0000       5.722784       155.7249 
 1971   0.0000       5.739685       156.1848 
 1972   0.0000       5.749023       156.4389 
 1973   0.0000       5.756445       156.6408 
 1974   0.0000       5.760132       156.7412 
 1975   0.0000       5.762482       156.8051 
 1976   0.0000       5.770359       157.0194 
 1977   0.0000       5.779035       157.2555 
 1978   0.0000       5.787563       157.4876 
 1979   0.0000       5.802270       157.8878 
 1980   0.0000       5.809742       158.0911 
 1981   0.0000       5.819732       158.3629 
 1982   0.0000       5.835029       158.7792 
 1983   0.0000       5.845063       159.0523 
 1984   0.0000       5.853615       159.2850 
 1985   0.0000       5.868389       159.6870 
 1986   0.0000       5.869034       159.7045 
 1987   0.0000       5.886610       160.1828 
 1988   0.0000       5.891109       160.3052 
 1989   0.0000       5.907594       160.7538 
 1990   0.0000       5.921888       161.1428 
 1991   0.0000       5.946546       161.8138 
 1992   0.0000       5.961794       162.2287 
 1993   0.0000       5.966657       162.3610 
 1994   0.0000       5.967603       162.3867 
 1995   0.0000       5.973139       162.5374 
 1996   0.0000       5.987929       162.9398 
 1997   0.0000       5.994492       163.1184 
 1998   0.0000       6.000388       163.2789 
 1999   0.0000       6.006674       163.4499 
 2000   0.0000       6.009708       163.5325 
 2001   0.0000       6.013399       163.6329 
 2002   0.0000       6.016333       163.7127 
 2003   0.0000       6.018782       163.7794 
 2004   0.0000       6.027573       164.0186 
 2005   0.0000       6.032811       164.1611 
 2006   0.0000       6.037110       164.2781 
 2007   0.0000       6.041542       164.3987 
 2008   0.0000       6.043859       164.4618 
 2009   0.0000       6.053907       164.7352 
 2010   0.0000       6.056535       164.8067 
 2011   0.0000       6.059830       164.8963 
 2012   0.0000       6.061833       164.9509 
 2013   0.0000       6.065959       165.0631 
 2014   0.0000       6.067950       165.1173 
 2015   0.0000       6.073083       165.2570 
 2016   0.0000       6.077485       165.3768 
 2017   0.0000       6.081589       165.4885 
 2018   0.0000       6.085944       165.6069 
 2019   0.0000       6.089815       165.7123 
 2020   0.0000       6.092569       165.7872 
 2021   0.0000       6.098710       165.9543 
 2022   0.0000       6.104862       166.1217 
 2023   0.0000       6.106877       166.1766 
 2024   0.0000       6.108720       166.2267 
 2025   0.0000       6.110621       166.2785 
 2026   0.0000       6.111857       166.3121 
 2027   0.0000       6.116958       166.4509 
 2028   0.0000       6.121725       166.5806 
 2029   0.0000       6.123636       166.6326 
 2030   0.0000       6.135810       166.9639 
 2031   0.0000       6.145932       167.2393 
 2032   0.0000       6.149375       167.3330 
 2033   0.0000       6.159416       167.6062 
 2034   0.0000       6.164124       167.7344 
 2035   0.0000       6.168987       167.8667 
 2036   0.0000       6.170528       167.9086 
 2037   0.0000       6.179456       168.1516 
 2038   0.0000       6.179809       168.1612 
 2039   0.0000       6.186058       168.3312 
 2040   0.0000       6.189549       168.4262 
 2041   0.0000       6.196503       168.6154 
 2042   0.0000       6.202443       168.7770 
 2043   0.0000       6.205179       168.8515 
 2044   0.0000       6.211549       169.0249 
 2045   0.0000       6.215440       169.1307 
 2046   0.0000       6.218293       169.2084 
 2047   0.0000       6.220239       169.2613 
 2048   0.0000       6.227049       169.4466 
 2049   0.0000       6.232142       169.5852 
 2050   0.0000       6.237460       169.7299 
 2051   0.0000       6.243620       169.8975 
 2052   0.0000       6.257251       170.2685 
 2053   0.0000       6.259779       170.3373 
 2054   0.0000       6.265906       170.5040 
 2055   0.0000       6.270060       170.6170 
 2056   0.0000       6.279228       170.8665 
 2057   0.0000       6.285512       171.0375 
 2058   0.0000       6.288289       171.1130 
 2059   0.0000       6.302012       171.4865 
 2060   0.0000       6.307791       171.6437 
 2061   0.0000       6.317172       171.8990 
 2062   0.0000       6.328555       172.2087 
 2063   0.0000       6.332277       172.3100 
 2064   0.0000       6.337451       172.4508 
 2065   0.0000       6.341473       172.5603 
 2066   0.0000       6.342854       172.5978 
 2067   0.0000       6.351752       172.8400 
 2068   0.0000       6.355558       172.9435 
 2069   0.0000       6.367670       173.2731 
 2070   0.0000       6.392051       173.9365 
 2071   0.0000       6.397033       174.0721 
 2072   0.0000       6.400820       174.1752 
 2073   0.0000       6.413531       174.5211 
 2074   0.0000       6.415431       174.5728 
 2075   0.0000       6.419792       174.6914 
 2076   0.0000       6.434448       175.0902 
 2077   0.0000       6.439409       175.2252 
 2078   0.0000       6.447426       175.4434 
 2079   0.0000       6.454788       175.6437 
 2080   0.0000       6.463635       175.8844 
 2081   0.0000       6.467629       175.9931 
 2082   0.0000       6.472774       176.1331 
 2083   0.0000       6.485272       176.4732 
 2084   0.0000       6.488312       176.5560 
 2085   0.0000       6.493810       176.7056 
 2086   0.0000       6.501744       176.9215 
 2087   0.0000       6.505644       177.0276 
 2088   0.0000       6.506713       177.0567 
 2089   0.0000       6.515004       177.2823 
 2090   0.0000       6.524899       177.5515 
 2091   0.0000       6.528707       177.6552 
 2092   0.0000       6.533975       177.7985 
 2093   0.0000       6.534812       177.8213 
 2094   0.0000       6.545581       178.1143 
 2095   0.0000       6.547723       178.1726 
 2096   0.0000       6.553505       178.3299 
 2097   0.0000       6.557332       178.4341 
 2098   0.0000       6.559306       178.4878 
 2099   0.0000       6.560757       178.5273 
 2100   0.0000       6.563178       178.5932 
 2101   0.0000       6.567002       178.6972 
 2102   0.0000       6.567343       178.7065 
 2103   0.0000       6.574898       178.9121 
 2104   0.0000       6.576138       178.9458 
 2105   0.0000       6.579410       179.0348 
 2106   0.0000       6.582959       179.1314 
 2107   0.0000       6.585936       179.2124 
 2108   0.0000       6.588941       179.2942 
 2109   0.0000       6.591187       179.3553 
 2110   0.0000       6.594699       179.4509 
 2111   0.0000       6.597062       179.5152 
 2112   0.0000       6.597300       179.5217 
 2113   0.0000       6.601073       179.6243 
 2114   0.0000       6.603438       179.6887 
 2115   0.0000       6.605026       179.7319 
 2116   0.0000       6.605370       179.7413 
 2117   0.0000       6.608541       179.8275 
 2118   0.0000       6.611599       179.9108 
 2119   0.0000       6.613664       179.9669 
 2120   0.0000       6.615446       180.0154 
 2121   0.0000       6.618814       180.1071 
 2122   0.0000       6.621612       180.1832 
 2123   0.0000       6.624129       180.2517 
 2124   0.0000       6.627922       180.3549 
 2125   0.0000       6.634862       180.5438 
 2126   0.0000       6.637752       180.6224 
 2127   0.0000       6.638935       180.6546 
 2128   0.0000       6.640459       180.6961 
 2129   0.0000       6.642734       180.7580 
 2130   0.0000       6.644506       180.8062 
 2131   0.0000       6.646575       180.8625 
 2132   0.0000       6.647615       180.8908 
 2133   0.0000       6.649965       180.9547 
 2134   0.0000       6.653273       181.0448 
 2135   0.0000       6.653699       181.0564 
 2136   0.0000       6.656340       181.1282 
 2137   0.0000       6.660570       181.2433 
 2138   0.0000       6.661024       181.2557 
 2139   0.0000       6.665106       181.3667 
 2140   0.0000       6.666868       181.4147 
 2141   0.0000       6.670214       181.5057 
 2142   0.0000       6.670672       181.5182 
 2143   0.0000       6.672969       181.5807 
 2144   0.0000       6.673623       181.5985 
 2145   0.0000       6.677126       181.6938 
 2146   0.0000       6.678524       181.7319 
 2147   0.0000       6.681540       181.8139 
 2148   0.0000       6.683923       181.8788 
 2149   0.0000       6.686605       181.9518 
 2150   0.0000       6.688129       181.9932 
 2151   0.0000       6.691370       182.0814 
 2152   0.0000       6.692811       182.1207 
 2153   0.0000       6.694407       182.1641 
 2154   0.0000       6.697492       182.2480 
 2155   0.0000       6.699951       182.3149 
 2156   0.0000       6.700764       182.3371 
 2157   0.0000       6.701633       182.3607 
 2158   0.0000       6.704330       182.4341 
 2159   0.0000       6.708700       182.5530 
 2160   0.0000       6.711857       182.6389 
 2161   0.0000       6.715387       182.7350 
 2162   0.0000       6.717250       182.7857 
 2163   0.0000       6.718208       182.8117 
 2164   0.0000       6.720804       182.8824 
 2165   0.0000       6.725065       182.9983 
 2166   0.0000       6.729886       183.1295 
 2167   0.0000       6.731574       183.1755 
 2168   0.0000       6.733826       183.2367 
 2169   0.0000       6.736085       183.2982 
 2170   0.0000       6.737581       183.3389 
 2171   0.0000       6.740762       183.4255 
 2172   0.0000       6.743781       183.5076 
 2173   0.0000       6.744362       183.5234 
 2174   0.0000       6.746581       183.5838 
 2175   0.0000       6.750245       183.6835 
 2176   0.0000       6.753087       183.7608 
 2177   0.0000       6.753773       183.7795 
 2178   0.0000       6.755613       183.8296 
 2179   0.0000       6.759059       183.9234 
 2180   0.0000       6.761939       184.0017 
 2181   0.0000       6.764854       184.0810 
 2182   0.0000       6.767321       184.1482 
 2183   0.0000       6.770229       184.2273 
 2184   0.0000       6.774993       184.3569 
 2185   0.0000       6.776500       184.3979 
 2186   0.0000       6.778375       184.4490 
 2187   0.0000       6.781389       184.5310 
 2188   0.0000       6.786378       184.6667 
 2189   0.0000       6.791070       184.7944 
 2190   0.0000       6.791828       184.8150 
 2191   0.0000       6.795372       184.9115 
 2192   0.0000       6.801221       185.0706 
 2193   0.0000       6.803877       185.1429 
 2194   0.0000       6.805875       185.1973 
 2195   0.0000       6.806578       185.2164 
 2196   0.0000       6.807181       185.2328 
 2197   0.0000       6.809483       185.2955 
 2198   0.0000       6.811895       185.3611 
 2199   0.0000       6.813846       185.4142 
 2200   0.0000       6.815234       185.4519 
 2201   0.0000       6.818840       185.5501 
 2202   0.0000       6.819427       185.5660 
 2203   0.0000       6.821145       185.6128 
 2204   0.0000       6.823898       185.6877 
 2205   0.0000       6.825896       185.7421 
 2206   0.0000       6.829281       185.8342 
 2207   0.0000       6.831441       185.8930 
 2208   0.0000       6.835781       186.0110 
 2209   0.0000       6.836748       186.0374 
 2210   0.0000       6.842685       186.1989 
 2211   0.0000       6.846753       186.3096 
 2212   0.0000       6.848852       186.3667 
 2213   0.0000       6.850327       186.4069 
 2214   0.0000       6.851582       186.4410 
 2215   0.0000       6.854106       186.5097 
 2216   0.0000       6.857846       186.6115 
 2217   0.0000       6.861015       186.6977 
 2218   0.0000       6.862917       186.7495 
 2219   0.0000       6.864494       186.7924 
 2220   0.0000       6.871181       186.9743 
 2221   0.0000       6.872573       187.0122 
 2222   0.0000       6.879104       187.1899 
 2223   0.0000       6.884037       187.3242 
 2224   0.0000       6.887452       187.4171 
 2225   0.0000       6.889202       187.4647 
 2226   0.0000       6.890908       187.5111 
 2227   0.0000       6.892515       187.5549 
 2228   0.0000       6.895347       187.6319 
 2229   0.0000       6.900468       187.7713 
 2230   0.0000       6.902843       187.8359 
 2231   0.0000       6.905058       187.8962 
 2232   0.0000       6.907171       187.9537 
 2233   0.0000       6.911431       188.0696 
 2234   0.0000       6.917543       188.2359 
 2235   0.0000       6.920489       188.3161 
 2236   0.0000       6.922873       188.3810 
 2237   0.0000       6.933828       188.6791 
 2238   0.0000       6.938972       188.8190 
 2239   0.0000       6.943594       188.9448 
 2240   0.0000       6.946487       189.0235 
 2241   0.0000       6.949003       189.0920 
 2242   0.0000       6.953001       189.2008 
 2243   0.0000       6.959300       189.3722 
 2244   0.0000       6.965319       189.5360 
 2245   0.0000       6.966959       189.5806 
 2246   0.0000       6.969774       189.6572 
 2247   0.0000       6.974426       189.7838 
 2248   0.0000       6.974599       189.7885 
 2249   0.0000       6.979214       189.9141 
 2250   0.0000       6.983508       190.0309 
 2251   0.0000       6.989388       190.1909 
 2252   0.0000       6.994831       190.3390 
 2253   0.0000       6.997535       190.4126 
 2254   0.0000       7.001945       190.5326 
 2255   0.0000       7.017760       190.9630 
 2256   0.0000       7.022661       191.0963 
 2257   0.0000       7.024824       191.1552 
 2258   0.0000       7.028956       191.2676 
 2259   0.0000       7.040218       191.5741 
 2260   0.0000       7.045162       191.7086 
 2261   0.0000       7.052551       191.9097 
 2262   0.0000       7.057796       192.0524 
 2263   0.0000       7.063958       192.2201 
 2264   0.0000       7.066310       192.2841 
 2265   0.0000       7.068654       192.3479 
 2266   0.0000       7.073101       192.4689 
 2267   0.0000       7.076993       192.5748 
 2268   0.0000       7.081371       192.6939 
 2269   0.0000       7.088621       192.8912 
 2270   0.0000       7.094605       193.0540 
 2271   0.0000       7.095500       193.0784 
 2272   0.0000       7.102419       193.2666 
 2273   0.0000       7.111005       193.5003 
 2274   0.0000       7.122761       193.8202 
 2275   0.0000       7.131325       194.0532 
 2276   0.0000       7.139066       194.2639 
 2277   0.0000       7.147880       194.5037 
 2278   0.0000       7.154166       194.6748 
 2279   0.0000       7.160693       194.8524 
 2280   0.0000       7.166660       195.0147 
 2281   0.0000       7.179377       195.3608 
 2282   0.0000       7.190203       195.6554 
 2283   0.0000       7.193598       195.7478 
 2284   0.0000       7.209771       196.1878 
 2285   0.0000       7.212587       196.2645 
 2286   0.0000       7.228549       196.6988 
 2287   0.0000       7.235878       196.8983 
 2288   0.0000       7.239224       196.9893 
 2289   0.0000       7.248338       197.2373 
 2290   0.0000       7.249285       197.2631 
 2291   0.0000       7.257073       197.4750 
 2292   0.0000       7.260188       197.5598 
 2293   0.0000       7.268421       197.7838 
 2294   0.0000       7.284561       198.2230 
 2295   0.0000       7.286491       198.2755 
 2296   0.0000       7.295009       198.5073 
 2297   0.0000       7.302328       198.7064 
 2298   0.0000       7.304074       198.7540 
 2299   0.0000       7.314245       199.0307 
 2300   0.0000       7.317141       199.1095 
 2301   0.0000       7.320242       199.1939 
 2302   0.0000       7.325777       199.3445 
 2303   0.0000       7.331915       199.5116 
 2304   0.0000       7.335835       199.6182 
 2305   0.0000       7.344659       199.8583 
 2306   0.0000       7.345867       199.8912 
 2307   0.0000       7.353103       200.0881 
 2308   0.0000       7.357566       200.2096 
 2309   0.0000       7.362578       200.3459 
 2310   0.0000       7.366624       200.4560 
 2311   0.0000       7.367532       200.4807 
 2312   0.0000       7.372661       200.6203 
 2313   0.0000       7.375728       200.7038 
 2314   0.0000       7.380376       200.8302 
 2315   0.0000       7.383026       200.9023 
 2316   0.0000       7.386918       201.0083 
 2317   0.0000       7.395153       201.2324 
 2318   0.0000       7.400226       201.3704 
 2319   0.0000       7.405112       201.5034 
 2320   0.0000       7.406621       201.5444 
 2321   0.0000       7.409457       201.6216 
 2322   0.0000       7.416167       201.8042 
 2323   0.0000       7.423310       201.9985 
 2324   0.0000       7.429873       202.1771 
 2325   0.0000       7.436018       202.3443 
 2326   0.0000       7.440653       202.4705 
 2327   0.0000       7.446178       202.6208 
 2328   0.0000       7.447192       202.6484 
 2329   0.0000       7.455640       202.8783 
 2330   0.0000       7.459128       202.9732 
 2331   0.0000       7.465157       203.1373 
 2332   0.0000       7.479116       203.5171 
 2333   0.0000       7.482863       203.6191 
 2334   0.0000       7.489651       203.8038 
 2335   0.0000       7.510595       204.3737 
 2336   0.0000       7.523571       204.7268 
 2337   0.0000       7.539568       205.1621 
 2338   0.0000       7.556463       205.6218 
 2339   0.0000       7.565259       205.8612 
 2340   0.0000       7.567207       205.9142 
 2341   0.0000       7.583053       206.3454 
 2342   0.0000       7.591071       206.5635 
 2343   0.0000       7.605925       206.9677 
 2344   0.0000       7.613367       207.1702 
 2345   0.0000       7.628088       207.5708 
 2346   0.0000       7.635026       207.7596 
 2347   0.0000       7.651096       208.1969 
 2348   0.0000       7.662839       208.5164 
 2349   0.0000       7.672374       208.7759 
 2350   0.0000       7.698040       209.4743 
 2351   0.0000       7.717021       209.9908 
 2352   0.0000       7.958771       216.5692 
 2353   0.0000       8.028028       218.4538 
 2354   0.0000       8.049351       219.0340 
 2355   0.0000       8.055501       219.2013 
 2356   0.0000       8.067608       219.5308 
 2357   0.0000       8.074204       219.7103 
 2358   0.0000       8.083122       219.9529 
 2359   0.0000       8.105650       220.5660 
 2360   0.0000       8.106673       220.5938 
 2361   0.0000       8.119521       220.9434 
 2362   0.0000       8.136209       221.3975 
 2363   0.0000       8.140027       221.5014 
 2364   0.0000       8.175509       222.4669 
 2365   0.0000       8.188966       222.8331 
 2366   0.0000       8.215385       223.5520 
 2367   0.0000       8.236423       224.1245 
 2368   0.0000       8.242087       224.2786 
 2369   0.0000       8.257668       224.7026 
 2370   0.0000       8.273113       225.1229 
 2371   0.0000       8.287776       225.5218 
 2372   0.0000       8.304036       225.9643 
 2373   0.0000       8.317116       226.3202 
 2374   0.0000       8.336657       226.8520 
 2375   0.0000       8.341747       226.9905 
 2376   0.0000       8.365459       227.6357 
 2377   0.0000       8.381854       228.0818 
 2378   0.0000       8.432478       229.4594 
 2379   0.0000       8.470206       230.4860 
 2380   0.0000       8.513701       231.6696 
 2381   0.0000      12.938416       352.0722 
 2382   0.0000      13.089533       356.1843 
 2383   0.0000      13.128202       357.2365 
 2384   0.0000      13.143961       357.6654 
 2385   0.0000      13.274718       361.2234 
 2386   0.0000      13.310591       362.1996 
 2387   0.0000      13.395752       364.5170 
 2388   0.0000      13.441885       365.7723 
 2389   0.0000      13.590713       369.8221 
 2390   0.0000      13.648813       371.4031 
 2391   0.0000      13.655544       371.5863 
 2392   0.0000      13.699189       372.7739 
 2393   0.0000      13.722911       373.4194 
 2394   0.0000      13.838059       376.5527 
 2395   0.0000      13.885124       377.8334 
 2396   0.0000      13.942613       379.3978 
 2397   0.0000      13.979661       380.4059 
 2398   0.0000      14.003913       381.0659 
 2399   0.0000      14.020080       381.5058 
 2400   0.0000      14.086645       383.3171 
 2401   0.0000      14.225016       387.0824 
 2402   0.0000      14.397814       391.7844 
 2403   0.0000      14.416531       392.2938 
 2404   0.0000      14.625494       397.9799 
 2405   0.0000      14.722177       400.6108 
 2406   0.0000      14.860915       404.3861 
 2407   0.0000      15.112038       411.2195 
 2408   0.0000      15.158587       412.4861 
 2409   0.0000      15.378619       418.4735 
 2410   0.0000      15.639035       425.5598 
 2411   0.0000      15.949324       434.0032 
 2412   0.0000      16.427664       447.0195 
 2413   0.0000      16.924122       460.5288 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.365628
   1 H :    0.257145
   2 H :    0.161991
   3 C :   -0.204268
   4 H :    0.226039
   5 H :    0.182221
   6 C :   -0.018475
   7 H :    0.164741
   8 H :    0.124628
   9 C :   -0.402939
  10 H :    0.219057
  11 H :    0.191040
  12 O :   -0.613527
  13 H :    0.293180
  14 O :   -0.458260
  15 H :    0.153590
  16 O :   -0.479005
  17 H :    0.223601
  18 H :    0.275517
  19 O :   -0.542899
  20 H :    0.325913
  21 H :    0.234726
  22 O :   -0.545824
  23 H :    0.288614
  24 H :    0.216547
  25 O :   -0.481534
  26 H :    0.242119
  27 H :    0.232114
  28 O :   -0.652228
  29 H :    0.303526
  30 H :    0.293406
  31 O :   -0.582325
  32 H :    0.321817
  33 H :    0.252305
  34 O :   -0.562228
  35 H :    0.263885
  36 H :    0.335435
  37 O :   -0.564423
  38 H :    0.279660
  39 H :    0.247803
  40 O :   -0.498130
  41 H :    0.238658
  42 H :    0.269802
  43 O :   -0.568362
  44 H :    0.280007
  45 H :    0.331459
  46 O :   -0.686090
  47 H :    0.280683
  48 H :    0.388831
  49 O :   -0.559439
  50 H :    0.291910
  51 H :    0.329780
  52 O :   -0.543243
  53 H :    0.238338
  54 H :    0.275204
  55 O :   -0.565291
  56 H :    0.302059
  57 H :    0.289087
  58 O :   -0.645015
  59 H :    0.326467
  60 H :    0.355773
  61 O :   -0.586728
  62 H :    0.303029
  63 H :    0.289450
  64 O :   -0.658249
  65 H :    0.330209
  66 H :    0.307141
  67 O :   -0.592188
  68 H :    0.266171
  69 H :    0.309881
  70 O :   -0.552295
  71 H :    0.264714
  72 H :    0.279861
  73 O :   -0.434871
  74 H :    0.226079
  75 H :    0.209880
  76 O :   -0.379118
  77 H :    0.198943
  78 H :    0.206714
  79 O :   -0.577754
  80 H :    0.257764
  81 H :    0.340053
  82 O :   -0.481175
  83 H :    0.258213
  84 H :    0.267375
  85 O :   -0.686756
  86 H :    0.295275
  87 H :    0.379613
  88 O :   -0.596227
  89 H :    0.298769
  90 H :    0.305186
  91 O :   -0.571042
  92 H :    0.326726
  93 H :    0.236122
  94 O :   -0.530252
  95 H :    0.345742
  96 H :    0.174200
  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
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.642158
   1 H :    0.139062
   2 H :    0.172447
   3 C :   -0.444945
   4 H :    0.192409
   5 H :    0.176124
   6 C :   -0.418328
   7 H :    0.180630
   8 H :    0.189443
   9 C :   -0.570140
  10 H :    0.140087
  11 H :    0.157856
  12 O :    0.260049
  13 H :   -0.047925
  14 O :    0.314972
  15 H :   -0.089418
  16 O :    0.193751
  17 H :   -0.109308
  18 H :   -0.062951
  19 O :    0.214000
  20 H :   -0.093889
  21 H :   -0.099697
  22 O :    0.276604
  23 H :   -0.168268
  24 H :   -0.135029
  25 O :    0.335740
  26 H :   -0.135347
  27 H :   -0.176478
  28 O :    0.177712
  29 H :   -0.106636
  30 H :   -0.097671
  31 O :    0.275521
  32 H :   -0.135924
  33 H :   -0.185545
  34 O :    0.302415
  35 H :   -0.164466
  36 H :   -0.050734
  37 O :    0.158778
  38 H :   -0.091275
  39 H :   -0.140377
  40 O :    0.217128
  41 H :   -0.045505
  42 H :   -0.122944
  43 O :    0.261328
  44 H :   -0.112674
  45 H :   -0.059043
  46 O :    0.118420
  47 H :   -0.121010
  48 H :   -0.033490
  49 O :    0.268905
  50 H :   -0.104322
  51 H :   -0.059876
  52 O :    0.184567
  53 H :   -0.148794
  54 H :   -0.124407
  55 O :    0.177346
  56 H :   -0.021239
  57 H :   -0.070549
  58 O :    0.257853
  59 H :   -0.129972
  60 H :   -0.042169
  61 O :    0.140387
  62 H :   -0.107519
  63 H :   -0.073861
  64 O :    0.198057
  65 H :   -0.080280
  66 H :   -0.171303
  67 O :    0.195779
  68 H :   -0.149486
  69 H :   -0.063613
  70 O :    0.172963
  71 H :   -0.092062
  72 H :   -0.074667
  73 O :    0.317975
  74 H :   -0.132556
  75 H :   -0.191410
  76 O :    0.309083
  77 H :   -0.106460
  78 H :   -0.191917
  79 O :    0.236289
  80 H :   -0.132702
  81 H :   -0.023513
  82 O :    0.289701
  83 H :   -0.094015
  84 H :   -0.085939
  85 O :    0.118099
  86 H :   -0.177171
  87 H :    0.019862
  88 O :    0.144206
  89 H :   -0.099408
  90 H :   -0.070246
  91 O :    0.245443
  92 H :   -0.062957
  93 H :   -0.137353
  94 O :    0.242820
  95 H :   -0.086885
  96 H :   -0.205986
  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
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.582018  s :     2.582018
      pz      :     0.811712  p :     2.515414
      px      :     0.850962
      py      :     0.852740
      dz2     :     0.241346  d :     1.057160
      dxz     :     0.195601
      dyz     :     0.275903
      dx2y2   :     0.097224
      dxy     :     0.247086
      f0      :     0.106964  f :     0.487566
      f+1     :     0.058085
      f-1     :     0.077036
      f+2     :     0.092829
      f-2     :     0.087126
      f+3     :     0.031582
      f-3     :     0.033942
  1 H s       :     0.675641  s :     0.675641
      pz      :     0.043254  p :     0.156331
      px      :     0.056838
      py      :     0.056239
      dz2     :     0.003650  d :     0.028966
      dxz     :     0.005155
      dyz     :     0.004894
      dx2y2   :     0.007017
      dxy     :     0.008251
  2 H s       :     0.667186  s :     0.667186
      pz      :     0.035374  p :     0.135644
      px      :     0.061217
      py      :     0.039053
      dz2     :     0.002937  d :     0.024723
      dxz     :     0.005573
      dyz     :     0.002989
      dx2y2   :     0.006296
      dxy     :     0.006928
  3 C s       :     2.569367  s :     2.569367
      pz      :     0.870279  p :     2.620086
      px      :     0.873158
      py      :     0.876649
      dz2     :     0.146231  d :     0.891737
      dxz     :     0.141716
      dyz     :     0.222850
      dx2y2   :     0.161565
      dxy     :     0.219374
      f0      :     0.053946  f :     0.363755
      f+1     :     0.043225
      f-1     :     0.042320
      f+2     :     0.038932
      f-2     :     0.074973
      f+3     :     0.073323
      f-3     :     0.037037
  4 H s       :     0.640621  s :     0.640621
      pz      :     0.037948  p :     0.140776
      px      :     0.060949
      py      :     0.041879
      dz2     :     0.002482  d :     0.026194
      dxz     :     0.006266
      dyz     :     0.002724
      dx2y2   :     0.007288
      dxy     :     0.007435
  5 H s       :     0.631258  s :     0.631258
      pz      :     0.063370  p :     0.162131
      px      :     0.040488
      py      :     0.058273
      dz2     :     0.008956  d :     0.030488
      dxz     :     0.004691
      dyz     :     0.008200
      dx2y2   :     0.003599
      dxy     :     0.005041
  6 C s       :     2.585458  s :     2.585458
      pz      :     0.859458  p :     2.620379
      px      :     0.901686
      py      :     0.859235
      dz2     :     0.109888  d :     0.868307
      dxz     :     0.140940
      dyz     :     0.198983
      dx2y2   :     0.210250
      dxy     :     0.208246
      f0      :     0.036161  f :     0.344184
      f+1     :     0.039711
      f-1     :     0.029514
      f+2     :     0.039311
      f-2     :     0.056562
      f+3     :     0.099425
      f-3     :     0.043500
  7 H s       :     0.646611  s :     0.646611
      pz      :     0.063631  p :     0.146722
      px      :     0.033607
      py      :     0.049484
      dz2     :     0.008043  d :     0.026038
      dxz     :     0.004633
      dyz     :     0.007928
      dx2y2   :     0.002312
      dxy     :     0.003123
  8 H s       :     0.645147  s :     0.645147
      pz      :     0.054928  p :     0.139854
      px      :     0.034911
      py      :     0.050016
      dz2     :     0.007311  d :     0.025555
      dxz     :     0.003703
      dyz     :     0.007376
      dx2y2   :     0.003061
      dxy     :     0.004104
  9 C s       :     2.592946  s :     2.592946
      pz      :     0.853543  p :     2.532787
      px      :     0.814495
      py      :     0.864750
      dz2     :     0.221902  d :     0.986854
      dxz     :     0.173594
      dyz     :     0.094416
      dx2y2   :     0.275695
      dxy     :     0.221248
      f0      :     0.040294  f :     0.457552
      f+1     :     0.073765
      f-1     :     0.029706
      f+2     :     0.047140
      f-2     :     0.081347
      f+3     :     0.110595
      f-3     :     0.074704
 10 H s       :     0.673818  s :     0.673818
      pz      :     0.074877  p :     0.156242
      px      :     0.039805
      py      :     0.041560
      dz2     :     0.010920  d :     0.029853
      dxz     :     0.008824
      dyz     :     0.008511
      dx2y2   :     0.001189
      dxy     :     0.000409
 11 H s       :     0.675744  s :     0.675744
      pz      :     0.037543  p :     0.140417
      px      :     0.029615
      py      :     0.073259
      dz2     :     0.003718  d :     0.025984
      dxz     :     0.000317
      dyz     :     0.007330
      dx2y2   :     0.007973
      dxy     :     0.006645
 12 O s       :     3.142544  s :     3.142544
      pz      :     1.313210  p :     4.215822
      px      :     1.423956
      py      :     1.478656
      dz2     :     0.080732  d :     0.313655
      dxz     :     0.053139
      dyz     :     0.057130
      dx2y2   :     0.072467
      dxy     :     0.050186
      f0      :     0.006405  f :     0.067931
      f+1     :     0.012976
      f-1     :     0.010822
      f+2     :     0.007057
      f-2     :     0.009616
      f+3     :     0.014168
      f-3     :     0.006887
 13 H s       :     0.557663  s :     0.557663
      pz      :     0.191041  p :     0.397691
      px      :     0.083463
      py      :     0.123187
      dz2     :     0.032726  d :     0.092571
      dxz     :     0.023636
      dyz     :     0.027587
      dx2y2   :     0.004368
      dxy     :     0.004255
 14 O s       :     3.102652  s :     3.102652
      pz      :     1.297633  p :     4.185350
      px      :     1.466388
      py      :     1.421329
      dz2     :     0.081640  d :     0.324475
      dxz     :     0.058520
      dyz     :     0.089616
      dx2y2   :     0.043306
      dxy     :     0.051393
      f0      :     0.011243  f :     0.072552
      f+1     :     0.009785
      f-1     :     0.013548
      f+2     :     0.015774
      f-2     :     0.011225
      f+3     :     0.004827
      f-3     :     0.006151
 15 H s       :     0.582321  s :     0.582321
      pz      :     0.148314  p :     0.406251
      px      :     0.109151
      py      :     0.148785
      dz2     :     0.026191  d :     0.100847
      dxz     :     0.019546
      dyz     :     0.024993
      dx2y2   :     0.013907
      dxy     :     0.016210
 16 O s       :     3.209166  s :     3.209166
      pz      :     1.590602  p :     4.457889
      px      :     1.569859
      py      :     1.297429
      dz2     :     0.031984  d :     0.118557
      dxz     :     0.012221
      dyz     :     0.021783
      dx2y2   :     0.016915
      dxy     :     0.035655
      f0      :     0.003183  f :     0.020636
      f+1     :     0.001308
      f-1     :     0.001571
      f+2     :     0.001255
      f-2     :     0.005053
      f+3     :     0.006310
      f-3     :     0.001957
 17 H s       :     0.614711  s :     0.614711
      pz      :     0.132373  p :     0.394773
      px      :     0.151896
      py      :     0.110504
      dz2     :     0.018823  d :     0.099823
      dxz     :     0.017015
      dyz     :     0.019018
      dx2y2   :     0.023291
      dxy     :     0.021675
 18 H s       :     0.605597  s :     0.605597
      pz      :     0.101475  p :     0.366792
      px      :     0.127438
      py      :     0.137879
      dz2     :     0.008765  d :     0.090561
      dxz     :     0.006384
      dyz     :     0.024537
      dx2y2   :     0.023019
      dxy     :     0.027857
 19 O s       :     3.208778  s :     3.208778
      pz      :     1.589496  p :     4.443960
      px      :     1.448032
      py      :     1.406432
      dz2     :     0.015097  d :     0.113190
      dxz     :     0.029564
      dyz     :     0.020259
      dx2y2   :     0.030082
      dxy     :     0.018187
      f0      :     0.002024  f :     0.020073
      f+1     :     0.001074
      f-1     :     0.001455
      f+2     :     0.005219
      f-2     :     0.002664
      f+3     :     0.002904
      f-3     :     0.004734
 20 H s       :     0.598918  s :     0.598918
      pz      :     0.130034  p :     0.398766
      px      :     0.172224
      py      :     0.096509
      dz2     :     0.017079  d :     0.096205
      dxz     :     0.027212
      dyz     :     0.007095
      dx2y2   :     0.024891
      dxy     :     0.019929
 21 H s       :     0.615963  s :     0.615963
      pz      :     0.118383  p :     0.388766
      px      :     0.086940
      py      :     0.183442
      dz2     :     0.010907  d :     0.094968
      dxz     :     0.002552
      dyz     :     0.030530
      dx2y2   :     0.025839
      dxy     :     0.025141
 22 O s       :     3.172876  s :     3.172876
      pz      :     1.485253  p :     4.425645
      px      :     1.533065
      py      :     1.407326
      dz2     :     0.023620  d :     0.106935
      dxz     :     0.007856
      dyz     :     0.033328
      dx2y2   :     0.012845
      dxy     :     0.029286
      f0      :     0.003046  f :     0.017940
      f+1     :     0.001834
      f-1     :     0.005682
      f+2     :     0.001022
      f-2     :     0.001897
      f+3     :     0.002657
      f-3     :     0.001803
 23 H s       :     0.608619  s :     0.608619
      pz      :     0.221908  p :     0.458969
      px      :     0.108992
      py      :     0.128069
      dz2     :     0.033553  d :     0.100680
      dxz     :     0.025315
      dyz     :     0.025441
      dx2y2   :     0.008171
      dxy     :     0.008200
 24 H s       :     0.626730  s :     0.626730
      pz      :     0.110158  p :     0.404080
      px      :     0.138268
      py      :     0.155655
      dz2     :     0.008746  d :     0.104219
      dxz     :     0.012435
      dyz     :     0.023048
      dx2y2   :     0.034726
      dxy     :     0.025264
 25 O s       :     3.144894  s :     3.144894
      pz      :     1.549768  p :     4.361456
      px      :     1.469690
      py      :     1.341998
      dz2     :     0.017013  d :     0.134913
      dxz     :     0.013268
      dyz     :     0.031621
      dx2y2   :     0.019672
      dxy     :     0.053339
      f0      :     0.002040  f :     0.022997
      f+1     :     0.001696
      f-1     :     0.002403
      f+2     :     0.001560
      f-2     :     0.004930
      f+3     :     0.005223
      f-3     :     0.005145
 26 H s       :     0.601308  s :     0.601308
      pz      :     0.148815  p :     0.433297
      px      :     0.131657
      py      :     0.152825
      dz2     :     0.020430  d :     0.100742
      dxz     :     0.015117
      dyz     :     0.020483
      dx2y2   :     0.021039
      dxy     :     0.023674
 27 H s       :     0.613973  s :     0.613973
      pz      :     0.114125  p :     0.456717
      px      :     0.192266
      py      :     0.150326
      dz2     :     0.011453  d :     0.105787
      dxz     :     0.018825
      dyz     :     0.017767
      dx2y2   :     0.032145
      dxy     :     0.025597
 28 O s       :     3.227610  s :     3.227610
      pz      :     1.503745  p :     4.456494
      px      :     1.391925
      py      :     1.560824
      dz2     :     0.028708  d :     0.117172
      dxz     :     0.009513
      dyz     :     0.025433
      dx2y2   :     0.045038
      dxy     :     0.008479
      f0      :     0.002057  f :     0.021012
      f+1     :     0.003943
      f-1     :     0.005072
      f+2     :     0.003087
      f-2     :     0.000842
      f+3     :     0.003808
      f-3     :     0.002203
 29 H s       :     0.594703  s :     0.594703
      pz      :     0.212663  p :     0.420917
      px      :     0.085842
      py      :     0.122412
      dz2     :     0.031285  d :     0.091016
      dxz     :     0.018553
      dyz     :     0.026105
      dx2y2   :     0.008535
      dxy     :     0.006537
 30 H s       :     0.580885  s :     0.580885
      pz      :     0.091125  p :     0.427121
      px      :     0.235824
      py      :     0.100173
      dz2     :     0.007857  d :     0.089665
      dxz     :     0.028319
      dyz     :     0.000959
      dx2y2   :     0.023923
      dxy     :     0.028607
 31 O s       :     3.150348  s :     3.150348
      pz      :     1.542578  p :     4.453036
      px      :     1.512832
      py      :     1.397626
      dz2     :     0.014962  d :     0.103060
      dxz     :     0.007725
      dyz     :     0.029142
      dx2y2   :     0.020011
      dxy     :     0.031220
      f0      :     0.000704  f :     0.018035
      f+1     :     0.002080
      f-1     :     0.003253
      f+2     :     0.003899
      f-2     :     0.002351
      f+3     :     0.000905
      f-3     :     0.004842
 32 H s       :     0.594349  s :     0.594349
      pz      :     0.149033  p :     0.440432
      px      :     0.094426
      py      :     0.196973
      dz2     :     0.027530  d :     0.101142
      dxz     :     0.011835
      dyz     :     0.025975
      dx2y2   :     0.016046
      dxy     :     0.019756
 33 H s       :     0.632343  s :     0.632343
      pz      :     0.117829  p :     0.441845
      px      :     0.186159
      py      :     0.137856
      dz2     :     0.008618  d :     0.111358
      dxz     :     0.023725
      dyz     :     0.015272
      dx2y2   :     0.038698
      dxy     :     0.025045
 34 O s       :     3.168269  s :     3.168269
      pz      :     1.364543  p :     4.424745
      px      :     1.417354
      py      :     1.642849
      dz2     :     0.035122  d :     0.085658
      dxz     :     0.009726
      dyz     :     0.017636
      dx2y2   :     0.019049
      dxy     :     0.004125
      f0      :     0.006832  f :     0.018912
      f+1     :     0.003749
      f-1     :     0.002362
      f+2     :     0.001183
      f-2     :     0.000756
      f+3     :     0.002757
      f-3     :     0.001272
 35 H s       :     0.634709  s :     0.634709
      pz      :     0.095893  p :     0.416053
      px      :     0.187929
      py      :     0.132231
      dz2     :     0.012305  d :     0.113703
      dxz     :     0.031266
      dyz     :     0.001653
      dx2y2   :     0.027890
      dxy     :     0.040588
 36 H s       :     0.602678  s :     0.602678
      pz      :     0.170733  p :     0.353568
      px      :     0.078232
      py      :     0.104603
      dz2     :     0.033992  d :     0.094488
      dxz     :     0.026225
      dyz     :     0.032785
      dx2y2   :     0.000866
      dxy     :     0.000621
 37 O s       :     3.213274  s :     3.213274
      pz      :     1.548167  p :     4.531841
      px      :     1.668108
      py      :     1.315567
      dz2     :     0.019134  d :     0.078984
      dxz     :     0.006903
      dyz     :     0.028744
      dx2y2   :     0.020592
      dxy     :     0.003612
      f0      :     0.002549  f :     0.017122
      f+1     :     0.000901
      f-1     :     0.004801
      f+2     :     0.004223
      f-2     :     0.001577
      f+3     :     0.000884
      f-3     :     0.002187
 38 H s       :     0.604057  s :     0.604057
      pz      :     0.112009  p :     0.394065
      px      :     0.107053
      py      :     0.175003
      dz2     :     0.011142  d :     0.093153
      dxz     :     0.004708
      dyz     :     0.029353
      dx2y2   :     0.019856
      dxy     :     0.028094
 39 H s       :     0.616158  s :     0.616158
      pz      :     0.198595  p :     0.423554
      px      :     0.121185
      py      :     0.103775
      dz2     :     0.029314  d :     0.100665
      dxz     :     0.022661
      dyz     :     0.022560
      dx2y2   :     0.012803
      dxy     :     0.013326
 40 O s       :     3.214564  s :     3.214564
      pz      :     1.640742  p :     4.447582
      px      :     1.367084
      py      :     1.439755
      dz2     :     0.015845  d :     0.100435
      dxz     :     0.010182
      dyz     :     0.014424
      dx2y2   :     0.016023
      dxy     :     0.043961
      f0      :     0.001884  f :     0.020292
      f+1     :     0.001646
      f-1     :     0.001583
      f+2     :     0.000973
      f-2     :     0.002058
      f+3     :     0.006495
      f-3     :     0.005653
 41 H s       :     0.604295  s :     0.604295
      pz      :     0.103449  p :     0.349669
      px      :     0.089590
      py      :     0.156630
      dz2     :     0.009374  d :     0.091541
      dxz     :     0.007848
      dyz     :     0.023243
      dx2y2   :     0.029735
      dxy     :     0.021340
 42 H s       :     0.604960  s :     0.604960
      pz      :     0.115422  p :     0.418990
      px      :     0.170088
      py      :     0.133480
      dz2     :     0.011447  d :     0.098994
      dxz     :     0.025472
      dyz     :     0.008992
      dx2y2   :     0.023118
      dxy     :     0.029964
 43 O s       :     3.195350  s :     3.195350
      pz      :     1.342641  p :     4.447589
      px      :     1.625551
      py      :     1.479397
      dz2     :     0.025112  d :     0.078116
      dxz     :     0.006610
      dyz     :     0.019210
      dx2y2   :     0.010872
      dxy     :     0.016312
      f0      :     0.004163  f :     0.017616
      f+1     :     0.002483
      f-1     :     0.002584
      f+2     :     0.003750
      f-2     :     0.000645
      f+3     :     0.000949
      f-3     :     0.003044
 44 H s       :     0.628137  s :     0.628137
      pz      :     0.095169  p :     0.382373
      px      :     0.113742
      py      :     0.173462
      dz2     :     0.019469  d :     0.102163
      dxz     :     0.008938
      dyz     :     0.023917
      dx2y2   :     0.022391
      dxy     :     0.027448
 45 H s       :     0.608179  s :     0.608179
      pz      :     0.153828  p :     0.356645
      px      :     0.111225
      py      :     0.091592
      dz2     :     0.030332  d :     0.094219
      dxz     :     0.029392
      dyz     :     0.027687
      dx2y2   :     0.003214
      dxy     :     0.003596
 46 O s       :     3.249902  s :     3.249902
      pz      :     1.552814  p :     4.553569
      px      :     1.365454
      py      :     1.635301
      dz2     :     0.002439  d :     0.060190
      dxz     :     0.028859
      dyz     :     0.010552
      dx2y2   :     0.010010
      dxy     :     0.008331
      f0      :     0.002486  f :     0.017919
      f+1     :     0.003900
      f-1     :     0.001142
      f+2     :     0.003599
      f-2     :     0.004601
      f+3     :     0.001616
      f-3     :     0.000575
 47 H s       :     0.616526  s :     0.616526
      pz      :     0.159570  p :     0.407954
      px      :     0.113875
      py      :     0.134509
      dz2     :     0.021715  d :     0.096530
      dxz     :     0.020833
      dyz     :     0.019243
      dx2y2   :     0.019470
      dxy     :     0.015269
 48 H s       :     0.603747  s :     0.603747
      pz      :     0.125645  p :     0.341520
      px      :     0.121997
      py      :     0.093878
      dz2     :     0.016978  d :     0.088222
      dxz     :     0.025850
      dyz     :     0.010502
      dx2y2   :     0.016576
      dxy     :     0.018316
 49 O s       :     3.193001  s :     3.193001
      pz      :     1.454584  p :     4.427224
      px      :     1.504992
      py      :     1.467647
      dz2     :     0.005014  d :     0.093964
      dxz     :     0.020725
      dyz     :     0.032956
      dx2y2   :     0.028769
      dxy     :     0.006499
      f0      :     0.002525  f :     0.016907
      f+1     :     0.001225
      f-1     :     0.001604
      f+2     :     0.005588
      f-2     :     0.001676
      f+3     :     0.002413
      f-3     :     0.001875
 50 H s       :     0.623504  s :     0.623504
      pz      :     0.120304  p :     0.379458
      px      :     0.163556
      py      :     0.095597
      dz2     :     0.022951  d :     0.101360
      dxz     :     0.025520
      dyz     :     0.011189
      dx2y2   :     0.021640
      dxy     :     0.020060
 51 H s       :     0.609009  s :     0.609009
      pz      :     0.114469  p :     0.356488
      px      :     0.092459
      py      :     0.149560
      dz2     :     0.021567  d :     0.094379
      dxz     :     0.012081
      dyz     :     0.023519
      dx2y2   :     0.018280
      dxy     :     0.018931
 52 O s       :     3.196235  s :     3.196235
      pz      :     1.635460  p :     4.523644
      px      :     1.440888
      py      :     1.447296
      dz2     :     0.011662  d :     0.079801
      dxz     :     0.011355
      dyz     :     0.006977
      dx2y2   :     0.035282
      dxy     :     0.014524
      f0      :     0.001640  f :     0.015753
      f+1     :     0.000639
      f-1     :     0.000975
      f+2     :     0.004342
      f-2     :     0.001840
      f+3     :     0.003657
      f-3     :     0.002660
 53 H s       :     0.633579  s :     0.633579
      pz      :     0.133259  p :     0.412341
      px      :     0.187687
      py      :     0.091395
      dz2     :     0.016950  d :     0.102874
      dxz     :     0.030615
      dyz     :     0.006150
      dx2y2   :     0.025298
      dxy     :     0.023861
 54 H s       :     0.607590  s :     0.607590
      pz      :     0.111459  p :     0.420922
      px      :     0.085863
      py      :     0.223600
      dz2     :     0.009923  d :     0.095896
      dxz     :     0.004462
      dyz     :     0.028381
      dx2y2   :     0.027647
      dxy     :     0.025483
 55 O s       :     3.245625  s :     3.245625
      pz      :     1.460094  p :     4.478640
      px      :     1.516564
      py      :     1.501981
      dz2     :     0.006361  d :     0.080466
      dxz     :     0.022206
      dyz     :     0.022340
      dx2y2   :     0.004742
      dxy     :     0.024817
      f0      :     0.002119  f :     0.017923
      f+1     :     0.002200
      f-1     :     0.001505
      f+2     :     0.001440
      f-2     :     0.006149
      f+3     :     0.001106
      f-3     :     0.003403
 56 H s       :     0.605436  s :     0.605436
      pz      :     0.089554  p :     0.330946
      px      :     0.134547
      py      :     0.106846
      dz2     :     0.014583  d :     0.084857
      dxz     :     0.016925
      dyz     :     0.011239
      dx2y2   :     0.021131
      dxy     :     0.020980
 57 H s       :     0.616099  s :     0.616099
      pz      :     0.129513  p :     0.360421
      px      :     0.123946
      py      :     0.106962
      dz2     :     0.025730  d :     0.094029
      dxz     :     0.022549
      dyz     :     0.017567
      dx2y2   :     0.013105
      dxy     :     0.015078
 58 O s       :     3.197903  s :     3.197903
      pz      :     1.303920  p :     4.446103
      px      :     1.673258
      py      :     1.468924
      dz2     :     0.021994  d :     0.078594
      dxz     :     0.003055
      dyz     :     0.036844
      dx2y2   :     0.011904
      dxy     :     0.004797
      f0      :     0.004888  f :     0.019548
      f+1     :     0.000827
      f-1     :     0.005856
      f+2     :     0.003924
      f-2     :     0.001190
      f+3     :     0.001485
      f-3     :     0.001377
 59 H s       :     0.619069  s :     0.619069
      pz      :     0.099203  p :     0.402454
      px      :     0.126252
      py      :     0.176999
      dz2     :     0.021063  d :     0.108449
      dxz     :     0.009793
      dyz     :     0.023609
      dx2y2   :     0.024653
      dxy     :     0.029331
 60 H s       :     0.599194  s :     0.599194
      pz      :     0.143157  p :     0.350923
      px      :     0.104200
      py      :     0.103566
      dz2     :     0.026949  d :     0.092052
      dxz     :     0.028445
      dyz     :     0.030460
      dx2y2   :     0.002765
      dxy     :     0.003433
 61 O s       :     3.241891  s :     3.241891
      pz      :     1.472806  p :     4.536395
      px      :     1.525365
      py      :     1.538224
      dz2     :     0.002631  d :     0.063568
      dxz     :     0.014202
      dyz     :     0.023952
      dx2y2   :     0.002719
      dxy     :     0.020063
      f0      :     0.002568  f :     0.017759
      f+1     :     0.000511
      f-1     :     0.001524
      f+2     :     0.001978
      f-2     :     0.006593
      f+3     :     0.003307
      f-3     :     0.001279
 62 H s       :     0.609784  s :     0.609784
      pz      :     0.129102  p :     0.403099
      px      :     0.111458
      py      :     0.162539
      dz2     :     0.023327  d :     0.094637
      dxz     :     0.014852
      dyz     :     0.022405
      dx2y2   :     0.016968
      dxy     :     0.017085
 63 H s       :     0.619477  s :     0.619477
      pz      :     0.103885  p :     0.360873
      px      :     0.117951
      py      :     0.139037
      dz2     :     0.018273  d :     0.093511
      dxz     :     0.013706
      dyz     :     0.018608
      dx2y2   :     0.021949
      dxy     :     0.020974
 64 O s       :     3.186161  s :     3.186161
      pz      :     1.653408  p :     4.529164
      px      :     1.346539
      py      :     1.529217
      dz2     :     0.007489  d :     0.071335
      dxz     :     0.005168
      dyz     :     0.012835
      dx2y2   :     0.027942
      dxy     :     0.017901
      f0      :     0.001378  f :     0.015283
      f+1     :     0.002048
      f-1     :     0.000697
      f+2     :     0.001795
      f-2     :     0.001839
      f+3     :     0.005643
      f-3     :     0.001883
 65 H s       :     0.610104  s :     0.610104
      pz      :     0.108537  p :     0.371352
      px      :     0.168886
      py      :     0.093930
      dz2     :     0.008429  d :     0.098823
      dxz     :     0.034639
      dyz     :     0.000205
      dx2y2   :     0.024181
      dxy     :     0.031369
 66 H s       :     0.598281  s :     0.598281
      pz      :     0.152712  p :     0.470165
      px      :     0.098286
      py      :     0.219167
      dz2     :     0.016830  d :     0.102857
      dxz     :     0.009638
      dyz     :     0.027053
      dx2y2   :     0.028499
      dxy     :     0.020836
 67 O s       :     3.206979  s :     3.206979
      pz      :     1.291707  p :     4.495598
      px      :     1.527042
      py      :     1.676849
      dz2     :     0.030604  d :     0.085071
      dxz     :     0.037302
      dyz     :     0.004725
      dx2y2   :     0.005861
      dxy     :     0.006579
      f0      :     0.002902  f :     0.016573
      f+1     :     0.005906
      f-1     :     0.001451
      f+2     :     0.003903
      f-2     :     0.000911
      f+3     :     0.000739
      f-3     :     0.000759
 68 H s       :     0.621871  s :     0.621871
      pz      :     0.138989  p :     0.426959
      px      :     0.168545
      py      :     0.119426
      dz2     :     0.023326  d :     0.100656
      dxz     :     0.023666
      dyz     :     0.015546
      dx2y2   :     0.017964
      dxy     :     0.020155
 69 H s       :     0.616866  s :     0.616866
      pz      :     0.145653  p :     0.354418
      px      :     0.103420
      py      :     0.105345
      dz2     :     0.027222  d :     0.092328
      dxz     :     0.030126
      dyz     :     0.029090
      dx2y2   :     0.002585
      dxy     :     0.003304
 70 O s       :     3.220175  s :     3.220175
      pz      :     1.537352  p :     4.491637
      px      :     1.314745
      py      :     1.639540
      dz2     :     0.019799  d :     0.095985
      dxz     :     0.027260
      dyz     :     0.009402
      dx2y2   :     0.020473
      dxy     :     0.019051
      f0      :     0.001624  f :     0.019240
      f+1     :     0.005129
      f-1     :     0.001591
      f+2     :     0.002304
      f-2     :     0.003653
      f+3     :     0.001951
      f-3     :     0.002988
 71 H s       :     0.621123  s :     0.621123
      pz      :     0.156303  p :     0.373666
      px      :     0.097803
      py      :     0.119561
      dz2     :     0.029683  d :     0.097272
      dxz     :     0.020951
      dyz     :     0.021706
      dx2y2   :     0.011932
      dxy     :     0.012999
 72 H s       :     0.616708  s :     0.616708
      pz      :     0.097303  p :     0.366281
      px      :     0.156905
      py      :     0.112073
      dz2     :     0.008995  d :     0.091678
      dxz     :     0.027985
      dyz     :     0.002416
      dx2y2   :     0.022576
      dxy     :     0.029705
 73 O s       :     3.164270  s :     3.164270
      pz      :     1.299026  p :     4.421918
      px      :     1.597524
      py      :     1.525368
      dz2     :     0.012450  d :     0.077535
      dxz     :     0.008653
      dyz     :     0.039199
      dx2y2   :     0.009490
      dxy     :     0.007743
      f0      :     0.001459  f :     0.018302
      f+1     :     0.001028
      f-1     :     0.006835
      f+2     :     0.004600
      f-2     :     0.002961
      f+3     :     0.000831
      f-3     :     0.000586
 74 H s       :     0.623498  s :     0.623498
      pz      :     0.121366  p :     0.403469
      px      :     0.130949
      py      :     0.151153
      dz2     :     0.026951  d :     0.105589
      dxz     :     0.020885
      dyz     :     0.025166
      dx2y2   :     0.016441
      dxy     :     0.016146
 75 H s       :     0.638619  s :     0.638619
      pz      :     0.136731  p :     0.436921
      px      :     0.130379
      py      :     0.169811
      dz2     :     0.030596  d :     0.115870
      dxz     :     0.025760
      dyz     :     0.028343
      dx2y2   :     0.013990
      dxy     :     0.017181
 76 O s       :     3.163301  s :     3.163301
      pz      :     1.324193  p :     4.413177
      px      :     1.528461
      py      :     1.560524
      dz2     :     0.023629  d :     0.095269
      dxz     :     0.019177
      dyz     :     0.023543
      dx2y2   :     0.004825
      dxy     :     0.024094
      f0      :     0.003703  f :     0.019170
      f+1     :     0.001278
      f-1     :     0.005617
      f+2     :     0.000890
      f-2     :     0.004765
      f+3     :     0.001154
      f-3     :     0.001761
 77 H s       :     0.629211  s :     0.629211
      pz      :     0.095758  p :     0.376504
      px      :     0.148086
      py      :     0.132660
      dz2     :     0.020845  d :     0.100745
      dxz     :     0.018244
      dyz     :     0.015507
      dx2y2   :     0.025056
      dxy     :     0.021093
 78 H s       :     0.637415  s :     0.637415
      pz      :     0.174969  p :     0.441200
      px      :     0.120855
      py      :     0.145376
      dz2     :     0.031766  d :     0.113302
      dxz     :     0.034925
      dyz     :     0.035067
      dx2y2   :     0.006154
      dxy     :     0.005390
 79 O s       :     3.197141  s :     3.197141
      pz      :     1.615337  p :     4.462387
      px      :     1.380398
      py      :     1.466652
      dz2     :     0.014377  d :     0.086297
      dxz     :     0.018729
      dyz     :     0.003304
      dx2y2   :     0.028521
      dxy     :     0.021367
      f0      :     0.001118  f :     0.017886
      f+1     :     0.001338
      f-1     :     0.001899
      f+2     :     0.004383
      f-2     :     0.001905
      f+3     :     0.005816
      f-3     :     0.001426
 80 H s       :     0.628473  s :     0.628473
      pz      :     0.146417  p :     0.401477
      px      :     0.157569
      py      :     0.097490
      dz2     :     0.023001  d :     0.102753
      dxz     :     0.028372
      dyz     :     0.008742
      dx2y2   :     0.018803
      dxy     :     0.023835
 81 H s       :     0.600614  s :     0.600614
      pz      :     0.094748  p :     0.335691
      px      :     0.092328
      py      :     0.148614
      dz2     :     0.008332  d :     0.087209
      dxz     :     0.010332
      dyz     :     0.018837
      dx2y2   :     0.028053
      dxy     :     0.021655
 82 O s       :     3.184268  s :     3.184268
      pz      :     1.524427  p :     4.394975
      px      :     1.470175
      py      :     1.400373
      dz2     :     0.023787  d :     0.109900
      dxz     :     0.020077
      dyz     :     0.015586
      dx2y2   :     0.013356
      dxy     :     0.037094
      f0      :     0.001897  f :     0.021157
      f+1     :     0.002734
      f-1     :     0.002216
      f+2     :     0.001594
      f-2     :     0.004462
      f+3     :     0.002679
      f-3     :     0.005576
 83 H s       :     0.615702  s :     0.615702
      pz      :     0.103135  p :     0.376833
      px      :     0.160036
      py      :     0.113662
      dz2     :     0.009195  d :     0.101479
      dxz     :     0.020611
      dyz     :     0.013271
      dx2y2   :     0.033823
      dxy     :     0.024580
 84 H s       :     0.607134  s :     0.607134
      pz      :     0.134450  p :     0.376444
      px      :     0.119317
      py      :     0.122676
      dz2     :     0.025641  d :     0.102361
      dxz     :     0.017169
      dyz     :     0.020375
      dx2y2   :     0.017454
      dxy     :     0.021722
 85 O s       :     3.232850  s :     3.232850
      pz      :     1.601338  p :     4.557430
      px      :     1.354395
      py      :     1.601697
      dz2     :     0.005579  d :     0.076252
      dxz     :     0.025710
      dyz     :     0.010048
      dx2y2   :     0.016291
      dxy     :     0.018624
      f0      :     0.002139  f :     0.015369
      f+1     :     0.001057
      f-1     :     0.000458
      f+2     :     0.004272
      f-2     :     0.003729
      f+3     :     0.002790
      f-3     :     0.000923
 86 H s       :     0.630812  s :     0.630812
      pz      :     0.137373  p :     0.443242
      px      :     0.148482
      py      :     0.157386
      dz2     :     0.014106  d :     0.103117
      dxz     :     0.020627
      dyz     :     0.016412
      dx2y2   :     0.030467
      dxy     :     0.021506
 87 H s       :     0.588583  s :     0.588583
      pz      :     0.112720  p :     0.312705
      px      :     0.122198
      py      :     0.077787
      dz2     :     0.014166  d :     0.078850
      dxz     :     0.024846
      dyz     :     0.007135
      dx2y2   :     0.015880
      dxy     :     0.016824
 88 O s       :     3.224689  s :     3.224689
      pz      :     1.618978  p :     4.545869
      px      :     1.523545
      py      :     1.403346
      dz2     :     0.003911  d :     0.069478
      dxz     :     0.012424
      dyz     :     0.014208
      dx2y2   :     0.020993
      dxy     :     0.017943
      f0      :     0.002115  f :     0.015757
      f+1     :     0.000388
      f-1     :     0.001654
      f+2     :     0.002543
      f-2     :     0.001472
      f+3     :     0.003028
      f-3     :     0.004557
 89 H s       :     0.617594  s :     0.617594
      pz      :     0.118214  p :     0.385864
      px      :     0.101802
      py      :     0.165848
      dz2     :     0.014895  d :     0.095950
      dxz     :     0.006211
      dyz     :     0.026930
      dx2y2   :     0.022417
      dxy     :     0.025499
 90 H s       :     0.617912  s :     0.617912
      pz      :     0.110583  p :     0.359345
      px      :     0.162101
      py      :     0.086660
      dz2     :     0.014410  d :     0.092989
      dxz     :     0.024548
      dyz     :     0.007805
      dx2y2   :     0.025398
      dxy     :     0.020828
 91 O s       :     3.191863  s :     3.191863
      pz      :     1.320194  p :     4.447446
      px      :     1.506454
      py      :     1.620799
      dz2     :     0.022404  d :     0.094744
      dxz     :     0.025203
      dyz     :     0.014630
      dx2y2   :     0.016695
      dxy     :     0.015813
      f0      :     0.002321  f :     0.020504
      f+1     :     0.004462
      f-1     :     0.004483
      f+2     :     0.001422
      f-2     :     0.004433
      f+3     :     0.000825
      f-3     :     0.002558
 92 H s       :     0.607899  s :     0.607899
      pz      :     0.137047  p :     0.359442
      px      :     0.102433
      py      :     0.119962
      dz2     :     0.026490  d :     0.095617
      dxz     :     0.027460
      dyz     :     0.028440
      dx2y2   :     0.007389
      dxy     :     0.005837
 93 H s       :     0.619040  s :     0.619040
      pz      :     0.129910  p :     0.418488
      px      :     0.161821
      py      :     0.126758
      dz2     :     0.022700  d :     0.099825
      dxz     :     0.020783
      dyz     :     0.016421
      dx2y2   :     0.020994
      dxy     :     0.018925
 94 O s       :     3.187751  s :     3.187751
      pz      :     1.532707  p :     4.448993
      px      :     1.315697
      py      :     1.600590
      dz2     :     0.022001  d :     0.102472
      dxz     :     0.023538
      dyz     :     0.008588
      dx2y2   :     0.014059
      dxy     :     0.034286
      f0      :     0.001017  f :     0.017963
      f+1     :     0.003643
      f-1     :     0.001979
      f+2     :     0.001826
      f-2     :     0.003770
      f+3     :     0.000812
      f-3     :     0.004917
 95 H s       :     0.589289  s :     0.589289
      pz      :     0.085715  p :     0.413283
      px      :     0.190671
      py      :     0.136897
      dz2     :     0.007760  d :     0.084313
      dxz     :     0.019665
      dyz     :     0.007001
      dx2y2   :     0.024879
      dxy     :     0.025007
 96 H s       :     0.646712  s :     0.646712
      pz      :     0.157762  p :     0.445014
      px      :     0.139977
      py      :     0.147275
      dz2     :     0.029986  d :     0.114260
      dxz     :     0.025144
      dyz     :     0.016180
      dx2y2   :     0.019094
      dxy     :     0.023857
 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 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
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148 Q 
149 Q 
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151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
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205 Q 
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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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230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
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238 Q 
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241 Q 
242 Q 
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255 Q 
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283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
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291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
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 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.3656     6.0000    -0.3656     3.6848     3.6848    -0.0000
  1 H      0.7429     1.0000     0.2571     0.9220     0.9220    -0.0000
  2 H      0.8380     1.0000     0.1620     0.9694     0.9694    -0.0000
  3 C      6.2043     6.0000    -0.2043     3.2967     3.2967     0.0000
  4 H      0.7740     1.0000     0.2260     0.9105     0.9105     0.0000
  5 H      0.8178     1.0000     0.1822     0.9838     0.9838    -0.0000
  6 C      6.0185     6.0000    -0.0185     3.3403     3.3403     0.0000
  7 H      0.8353     1.0000     0.1647     0.9904     0.9904     0.0000
  8 H      0.8754     1.0000     0.1246     0.9696     0.9696     0.0000
  9 C      6.4029     6.0000    -0.4029     3.8328     3.8328     0.0000
 10 H      0.7809     1.0000     0.2191     0.9541     0.9541    -0.0000
 11 H      0.8090     1.0000     0.1910     0.9547     0.9547    -0.0000
 12 O      8.6135     8.0000    -0.6135     1.9098     1.9098     0.0000
 13 H      0.7068     1.0000     0.2932     0.9365     0.9365    -0.0000
 14 O      8.4583     8.0000    -0.4583     1.7873     1.7873    -0.0000
 15 H      0.8464     1.0000     0.1536     1.0762     1.0762     0.0000
 16 O      8.4790     8.0000    -0.4790     1.8623     1.8623     0.0000
 17 H      0.7764     1.0000     0.2236     1.0063     1.0063     0.0000
 18 H      0.7245     1.0000     0.2755     0.9788     0.9788     0.0000
 19 O      8.5429     8.0000    -0.5429     1.9878     1.9878     0.0000
 20 H      0.6741     1.0000     0.3259     0.9163     0.9163    -0.0000
 21 H      0.7653     1.0000     0.2347     1.0131     1.0131    -0.0000
 22 O      8.5458     8.0000    -0.5458     1.9375     1.9375    -0.0000
 23 H      0.7114     1.0000     0.2886     0.9441     0.9441    -0.0000
 24 H      0.7835     1.0000     0.2165     1.0156     1.0156    -0.0000
 25 O      8.4815     8.0000    -0.4815     2.1584     2.1584     0.0000
 26 H      0.7579     1.0000     0.2421     0.9796     0.9796     0.0000
 27 H      0.7679     1.0000     0.2321     0.9582     0.9582    -0.0000
 28 O      8.6522     8.0000    -0.6522     1.8802     1.8802    -0.0000
 29 H      0.6965     1.0000     0.3035     0.9233     0.9233    -0.0000
 30 H      0.7066     1.0000     0.2934     0.9707     0.9707     0.0000
 31 O      8.5823     8.0000    -0.5823     1.9067     1.9067    -0.0000
 32 H      0.6782     1.0000     0.3218     0.8714     0.8714    -0.0000
 33 H      0.7477     1.0000     0.2523     0.9701     0.9701    -0.0000
 34 O      8.5622     8.0000    -0.5622     1.9444     1.9444    -0.0000
 35 H      0.7361     1.0000     0.2639     0.9889     0.9889    -0.0000
 36 H      0.6646     1.0000     0.3354     0.9075     0.9075    -0.0000
 37 O      8.5644     8.0000    -0.5644     1.8608     1.8608     0.0000
 38 H      0.7203     1.0000     0.2797     0.9668     0.9668     0.0000
 39 H      0.7522     1.0000     0.2478     1.0257     1.0257    -0.0000
 40 O      8.4981     8.0000    -0.4981     1.9768     1.9768     0.0000
 41 H      0.7613     1.0000     0.2387     0.9830     0.9830     0.0000
 42 H      0.7302     1.0000     0.2698     0.9280     0.9280     0.0000
 43 O      8.5684     8.0000    -0.5684     1.9123     1.9123    -0.0000
 44 H      0.7200     1.0000     0.2800     0.9630     0.9630    -0.0000
 45 H      0.6685     1.0000     0.3315     0.9260     0.9260    -0.0000
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569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0054 B(  0-C ,  2-H ) :   1.0487 B(  0-C ,  3-C ) :   0.6693 
B(  0-C ,  6-C ) :   0.1037 B(  0-C , 14-O ) :   0.8816 B(  3-C ,  4-H ) :   0.9900 
B(  3-C ,  5-H ) :   1.0180 B(  3-C ,  6-C ) :   0.6431 B(  6-C ,  7-H ) :   0.9844 
B(  6-C ,  8-H ) :   1.0285 B(  6-C ,  9-C ) :   0.8121 B(  9-C , 10-H ) :   1.0288 
B(  9-C , 11-H ) :   1.0006 B(  9-C , 12-O ) :   0.8857 B( 12-O , 13-H ) :   0.9087 
B( 14-O , 15-H ) :   0.9994 B( 16-O , 17-H ) :   0.9545 B( 16-O , 18-H ) :   0.9122 
B( 19-O , 20-H ) :   0.8750 B( 19-O , 21-H ) :   0.9567 B( 22-O , 23-H ) :   0.9147 
B( 22-O , 24-H ) :   0.9306 B( 25-O , 26-H ) :   0.9755 B( 25-O , 27-H ) :   0.9586 
B( 28-O , 29-H ) :   0.9260 B( 28-O , 30-H ) :   0.8905 B( 31-O , 32-H ) :   0.8708 
B( 31-O , 33-H ) :   0.9362 B( 34-O , 35-H ) :   0.9826 B( 34-O , 36-H ) :   0.9062 
B( 37-O , 38-H ) :   0.9066 B( 37-O , 39-H ) :   0.9483 B( 40-O , 41-H ) :   0.9629 
B( 40-O , 42-H ) :   0.9375 B( 43-O , 44-H ) :   0.9495 B( 43-O , 45-H ) :   0.9147 
B( 46-O , 47-H ) :   0.8759 B( 46-O , 48-H ) :   0.8485 B( 49-O , 50-H ) :   0.9217 
B( 49-O , 51-H ) :   0.9182 B( 52-O , 53-H ) :   0.9393 B( 52-O , 54-H ) :   0.9288 
B( 55-O , 56-H ) :   0.9258 B( 55-O , 57-H ) :   0.9533 B( 58-O , 59-H ) :   0.9179 
B( 58-O , 60-H ) :   0.8655 B( 61-O , 62-H ) :   0.9003 B( 61-O , 63-H ) :   0.9414 
B( 64-O , 65-H ) :   0.9452 B( 64-O , 66-H ) :   0.9003 B( 67-O , 68-H ) :   0.9007 
B( 67-O , 69-H ) :   0.9132 B( 70-O , 71-H ) :   0.8998 B( 70-O , 72-H ) :   0.8932 
B( 73-O , 74-H ) :   0.9732 B( 73-O , 75-H ) :   0.9912 B( 76-O , 77-H ) :   0.9813 
B( 76-O , 78-H ) :   0.9389 B( 79-O , 80-H ) :   0.9329 B( 79-O , 81-H ) :   0.9059 
B( 82-O , 83-H ) :   0.9522 B( 82-O , 84-H ) :   0.9603 B( 85-O , 86-H ) :   0.8849 
B( 85-O , 87-H ) :   0.8965 B( 88-O , 89-H ) :   0.9320 B( 88-O , 90-H ) :   0.9711 
B( 91-O , 92-H ) :   0.9306 B( 91-O , 93-H ) :   0.9063 B( 94-O , 95-H ) :   0.8728 
B( 94-O , 96-H ) :   0.9665 

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

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

Total SCF time: 0 days 0 hours 9 min 18 sec 

Total time                  ....     558.746 sec
Sum of individual times     ....     543.325 sec  ( 97.2%)

Fock matrix formation       ....     486.647 sec  ( 87.1%)
  Split-RI-J                ....      39.716 sec  (  8.2% of F)
  Chain of spheres X        ....     410.571 sec  ( 84.4% of F)
  XC integration            ....      30.106 sec  (  6.2% of F)
    Basis function eval.    ....       5.419 sec  ( 18.0% of XC)
    Density eval.           ....      12.442 sec  ( 41.3% of XC)
    XC-Functional eval.     ....       0.279 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.177 sec  ( 23.8% of XC)
Diagonalization             ....       8.597 sec  (  1.5%)
Density matrix formation    ....       1.722 sec  (  0.3%)
Population analysis         ....       2.746 sec  (  0.5%)
Initial guess               ....       4.629 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.016 sec  (  1.6%)
SOSCF solution              ....       9.967 sec  (  1.8%)
Grid generation             ....      20.003 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 957.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2547.580780610022
-------------------------   --------------------



           ************************************************************
           *        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                  ...  640
Basis set dimensions             ... 2414
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.2 sec)
RI-J gradient            (SHARK) ... done (  8.8 sec)
COSX-gradient                    ... done (103.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1629 FIXED CARTESIAN COORDINATES
   1   C   :   -0.027413728    0.004610477   -0.018735271
   2   H   :    0.000778563   -0.008129932    0.006701723
   3   H   :    0.015166388    0.001131937    0.003032286
   4   C   :    0.012333620   -0.016322731   -0.001240614
   5   H   :   -0.024165319    0.008907007    0.010111766
   6   H   :    0.005409309   -0.001045595    0.011983683
   7   C   :    0.008896095    0.029898930   -0.016018862
   8   H   :   -0.005269324   -0.017922521   -0.010856037
   9   H   :    0.005665242   -0.011034872    0.013218237
  10   C   :   -0.014128238    0.013872356    0.017123702
  11   H   :    0.000428395   -0.006525540   -0.011396671
  12   H   :    0.003894287    0.011683467    0.004901707
  13   O   :    0.020586503   -0.012246608    0.005499292
  14   H   :    0.004809574   -0.003895872   -0.018506676
  15   O   :   -0.003071105    0.017719507   -0.000693671
  16   H   :   -0.003020528   -0.004870518   -0.002763284
  17   O   :    0.013418355   -0.020864111    0.009338491
  18   H   :   -0.006850646   -0.006990069   -0.005099691
  19   H   :   -0.008234882    0.023322198   -0.002692289
  20   O   :   -0.008293575    0.014886301   -0.005397195
  21   H   :    0.009216192   -0.005697742    0.004905346
  22   H   :   -0.000689322   -0.010547262   -0.001219601
  23   O   :    0.014243756   -0.009936006   -0.016399694
  24   H   :   -0.004803490   -0.002266765    0.012385937
  25   H   :   -0.008601439    0.013775723    0.006713151
  26   O   :    0.018498297   -0.009397895    0.000147033
  27   H   :   -0.001334431   -0.006940986   -0.009885251
  28   H   :   -0.023507344    0.017838848    0.010565484
  29   O   :   -0.035890186   -0.016792850    0.020110939
  30   H   :    0.012464781    0.008805356   -0.010874020
  31   H   :    0.024776253    0.003187052   -0.013198785
  32   O   :   -0.041177750   -0.004131640    0.012489605
  33   H   :    0.006181549   -0.006344839    0.002380802
  34   H   :    0.037408772    0.022302564   -0.006522295
  35   O   :   -0.054193194   -0.017303597    0.018045401
  36   H   :    0.061412188    0.001936897   -0.005278402
  37   H   :    0.005305301    0.006982992    0.004439646
  38   O   :   -0.002187994   -0.016690919   -0.013860005
  39   H   :   -0.001584020    0.011520958   -0.008012965
  40   H   :    0.001755931    0.001548769    0.005678236
  41   O   :    0.007977799   -0.044435652    0.006560649
  42   H   :    0.011196586    0.025708357   -0.004025074
  43   H   :   -0.014226550    0.014105424   -0.002117949
  44   O   :    0.000641703   -0.014408477    0.016071542
  45   H   :   -0.002129762    0.017032175   -0.002655418
  46   H   :   -0.005467583    0.004594038   -0.000176435
  47   O   :    0.033524268    0.006080481    0.021404408
  48   H   :   -0.003696412   -0.003504590   -0.004929518
  49   H   :   -0.014625328   -0.000903516   -0.015768552
  50   O   :   -0.007912787    0.002460457   -0.010536214
  51   H   :    0.015325549   -0.002121255   -0.003308641
  52   H   :    0.006769191   -0.006242703    0.001424743
  53   O   :   -0.021807317   -0.016630870   -0.009575075
  54   H   :    0.008700346    0.008307232    0.004285225
  55   H   :    0.014213182   -0.005014961   -0.001988288
  56   O   :    0.040971783    0.013515337    0.008853973
  57   H   :   -0.028353455   -0.016942102   -0.010792035
  58   H   :   -0.007485543    0.003508243    0.003775505
  59   O   :   -0.017313802    0.002732383   -0.039100919
  60   H   :    0.006437720   -0.038416210    0.030075562
  61   H   :    0.006150844    0.009154231    0.002209011
  62   O   :    0.008011779    0.022118654   -0.010442158
  63   H   :   -0.000228993   -0.010404128   -0.004544889
  64   H   :   -0.004628133   -0.014075342    0.000738747
  65   O   :    0.009819211    0.027223922   -0.017780726
  66   H   :   -0.015258714    0.004822961   -0.001953220
  67   H   :   -0.003619016   -0.010958174    0.011922573
  68   O   :    0.001011767    0.011583657    0.020001235
  69   H   :    0.006612125   -0.003476677    0.001656587
  70   H   :   -0.008442378   -0.003226225   -0.011578913
  71   O   :    0.015454908    0.017616519   -0.006925715
  72   H   :    0.008131922   -0.004891020    0.008478265
  73   H   :   -0.024885122   -0.006490365    0.004682948
  74   O   :    0.000429079    0.047170190   -0.028128542
  75   H   :   -0.010375989   -0.006944272   -0.024631264
  76   H   :    0.004617380   -0.033232571    0.053835696
  77   O   :    0.000331062   -0.016216430    0.039078192
  78   H   :   -0.005070299   -0.000941723    0.010220386
  79   H   :    0.003531278    0.016480912   -0.039924511
  80   O   :   -0.030832649    0.019774399   -0.009871163
  81   H   :    0.007515985    0.005416883    0.009210678
  82   H   :    0.015055495   -0.017698451   -0.002534352
  83   O   :    0.010959396    0.002729901   -0.000131772
  84   H   :    0.005150818    0.019781724    0.009864475
  85   H   :   -0.005416108   -0.027683111   -0.010662122
  86   O   :   -0.041327783    0.018748873    0.004290822
  87   H   :   -0.000289081   -0.001522661    0.011099553
  88   H   :    0.038965112   -0.006492761   -0.022009454
  89   O   :    0.001994330   -0.001569754    0.001195180
  90   H   :   -0.002467565   -0.013538544    0.001851669
  91   H   :    0.009816809    0.006687669   -0.004801670
  92   O   :    0.007655300    0.003655258    0.015949424
  93   H   :   -0.003231215   -0.004020606    0.006234861
  94   H   :   -0.002323357   -0.000744111   -0.013638719
  95   O   :    0.060327310   -0.013001438   -0.029941117
  96   H   :   -0.033739160   -0.016472785   -0.000259960
  97   H   :   -0.026631402    0.026596755    0.025892571
  98   Q   :    0.245992502    0.002091775   -0.093489497
  99   Q   :   -0.134057749    0.230693592    0.090954562
 100   Q   :   -0.119166030   -0.220741932    0.009085049
 101   Q   :    0.092315913    0.253049669   -0.001569148
 102   Q   :    0.073836220   -0.203781300    0.126299562
 103   Q   :   -0.162598034   -0.036937359   -0.111578598
 104   Q   :    0.151102822   -0.195257181    0.090481414
 105   Q   :   -0.066720406    0.056306756   -0.264371990
 106   Q   :   -0.079590854    0.136094012    0.176575001
 107   Q   :    0.223767938    0.098552644    0.132796420
 108   Q   :   -0.239466765    0.157029187   -0.067492986
 109   Q   :    0.010957444   -0.261628475   -0.069974375
 110   Q   :    0.204752523   -0.189778987    0.031154586
 111   Q   :    0.017849427    0.271277852    0.094212546
 112   Q   :   -0.219679208   -0.072439070   -0.123987690
 113   Q   :    0.096965558   -0.031562371    0.273001751
 114   Q   :   -0.174356438    0.191266353   -0.110641509
 115   Q   :    0.084641217   -0.164742075   -0.162749988
 116   Q   :    0.231370631    0.168237982   -0.122815462
 117   Q   :   -0.205268748   -0.071245015   -0.150359857
 118   Q   :   -0.023210224   -0.102203108    0.285549933
 119   Q   :    0.134998104   -0.015942057   -0.217349661
 120   Q   :   -0.027277580   -0.201384915    0.199173808
 121   Q   :   -0.112272765    0.224521149    0.012704472
 122   Q   :   -0.073774010    0.223016147   -0.110090344
 123   Q   :    0.029703822   -0.218622431   -0.090188012
 124   Q   :    0.040614311    0.004581166    0.201515409
 125   Q   :   -0.009421919    0.254843751    0.136287102
 126   Q   :   -0.217510032   -0.209987918    0.010041792
 127   Q   :    0.224753715   -0.045902661   -0.136241776
 128   Q   :    0.265833448    0.087489341   -0.061978655
 129   Q   :   -0.061583727   -0.229898055    0.118414638
 130   Q   :   -0.202857240    0.148947821   -0.065493679
 131   Q   :   -0.109288202    0.222022471    0.111382698
 132   Q   :    0.289318319   -0.048973061   -0.061980211
 133   Q   :   -0.177064338   -0.167139136   -0.040278900
 134   Q   :   -0.243237261   -0.114300252    0.124013342
 135   Q   :    0.104612556    0.296232552    0.070147073
 136   Q   :    0.140814863   -0.185288678   -0.188848664
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 416   Q   :   -0.165924895   -0.081527492    0.173023479
 417   Q   :    0.283545870   -0.051919621   -0.054526500
 418   Q   :   -0.102660554    0.124662251   -0.111247550
 419   Q   :   -0.047538233   -0.084250931   -0.242645331
 420   Q   :    0.088370766   -0.125969798    0.224192779
 421   Q   :   -0.042043209    0.213836062    0.017932725
 422   Q   :   -0.008425397   -0.277617961   -0.186700048
 423   Q   :   -0.181686822    0.066081403    0.190127850
 424   Q   :    0.186582635    0.204450965   -0.011313901
 425   Q   :    0.244518483   -0.079304041    0.071274163
 426   Q   :   -0.227900061    0.069763027    0.161318459
 427   Q   :   -0.017194023    0.003545579   -0.226796245
 428   Q   :   -0.025774316    0.291553095    0.072605332
 429   Q   :    0.280032466   -0.119805639    0.085682138
 430   Q   :   -0.251173944   -0.163268422   -0.151151229
 431   Q   :   -0.168801532   -0.255914952    0.027372819
 432   Q   :   -0.057119323    0.208104555    0.134143003
 433   Q   :    0.226556176    0.040713641   -0.173754746
 434   Q   :    0.044664460    0.255758664    0.056333616
 435   Q   :   -0.109469702   -0.122714041   -0.204187369
 436   Q   :    0.061505700   -0.143846713    0.152834278
 437   Q   :    0.147970718   -0.100734515   -0.207105151
 438   Q   :   -0.135581287   -0.136377745    0.176312086
 439   Q   :   -0.020515630    0.241557998    0.027357854
 440   Q   :    0.306417366   -0.012795788    0.020998693
 441   Q   :   -0.155155836    0.177081071    0.230704530
 442   Q   :   -0.155596494   -0.158344958   -0.252917754
 443   Q   :   -0.170473513   -0.009632162    0.208725642
 444   Q   :    0.254407118    0.068129262   -0.010240090
 445   Q   :   -0.073275591   -0.067624167   -0.190865008
 446   Q   :   -0.051240485   -0.075783744    0.237103498
 447   Q   :   -0.001978203    0.275392656   -0.108163426
 448   Q   :    0.044351543   -0.209139142   -0.128920825
 449   Q   :   -0.093851564    0.201150900   -0.177351377
 450   Q   :   -0.061585768   -0.279620367   -0.023493718
 451   Q   :    0.155201745    0.071915560    0.207866415
 452   Q   :    0.063898113   -0.075058426   -0.248912441
 453   Q   :    0.168008403    0.127311230    0.189171769
 454   Q   :   -0.224454544   -0.048996319    0.071277807
 455   Q   :   -0.071742560    0.245586139   -0.090065654
 456   Q   :    0.250221300   -0.155248313   -0.095162545
 457   Q   :   -0.179219879   -0.092765144    0.178563464
 458   Q   :    0.081370581   -0.181254681    0.163361633
 459   Q   :   -0.012906616   -0.029359288   -0.286074597
 460   Q   :   -0.074609742    0.213995643    0.116768986
 461   Q   :    0.253855313   -0.136275753   -0.064258296
 462   Q   :   -0.049526345    0.132599606    0.231699475
 463   Q   :   -0.206697510   -0.005844740   -0.166128090
 464   Q   :   -0.275032033    0.019174630    0.111478293
 465   Q   :    0.168870569    0.187646813   -0.023350955
 466   Q   :    0.101156900   -0.206139154   -0.089740598
 467   Q   :   -0.010583491   -0.159816477   -0.214553989
 468   Q   :   -0.076949845   -0.082251411    0.265891479
 469   Q   :    0.089392444    0.255971249   -0.040529398
 470   Q   :   -0.105421603   -0.255848482    0.074411262
 471   Q   :   -0.144808109    0.210185245   -0.150430132
 472   Q   :    0.247338179    0.046003105    0.079160253
 473   Q   :    0.126921960   -0.081909417   -0.297637408
 474   Q   :   -0.274221097   -0.067973444    0.027727724
 475   Q   :    0.157541750    0.154808616    0.252279790
 476   Q   :    0.157471198    0.205249148   -0.100866772
 477   Q   :    0.031623287   -0.245678053   -0.057910558
 478   Q   :   -0.184177845    0.030438130    0.156553937
 479   Q   :    0.029783055    0.152895262   -0.228958821
 480   Q   :    0.211676535   -0.015730569    0.219780338
 481   Q   :   -0.236979009   -0.135576435    0.008774447
 482   Q   :    0.021668169    0.139069073    0.254942633
 483   Q   :   -0.155631985    0.126133717   -0.243299863
 484   Q   :    0.131517439   -0.271094021   -0.007201679
 485   Q   :    0.099067227    0.164512593    0.181420361
 486   Q   :   -0.247056153    0.004828056   -0.109496482
 487   Q   :    0.142214425   -0.165551327   -0.061628379
 488   Q   :    0.071600595   -0.166866309   -0.200818969
 489   Q   :   -0.245318963    0.130675469    0.047074537
 490   Q   :    0.176991981    0.038805751    0.148436918
 491   Q   :   -0.262338472    0.048013899    0.077254393
 492   Q   :    0.145254336   -0.211293722    0.033492700
 493   Q   :    0.105492307    0.169966616   -0.115991995
 494   Q   :   -0.099984228    0.126511055   -0.238938936
 495   Q   :   -0.065149817    0.021903742    0.250839734
 496   Q   :    0.169359044   -0.139702175   -0.002546146
 497   Q   :    0.210064591   -0.181976788   -0.043723846
 498   Q   :   -0.012382611    0.183241148    0.200928723
 499   Q   :   -0.204456708   -0.009307641   -0.153895372
 500   Q   :   -0.166354279    0.207304329    0.090728379
 501   Q   :   -0.008362348   -0.275025901    0.043134775
 502   Q   :    0.174590652    0.066120578   -0.137795218
 503   Q   :    0.174306477   -0.168523110    0.128326011
 504   Q   :    0.035076738    0.174145766   -0.131950485
 505   Q   :   -0.197679140   -0.004152137    0.010552591
 506   Q   :    0.043431648    0.122722583   -0.259953823
 507   Q   :    0.169004329   -0.195559932    0.129150172
 508   Q   :   -0.213489960    0.082340167    0.130616361
 509   Q   :    0.155781597   -0.222364895   -0.016059817
 510   Q   :   -0.151520572    0.070984992   -0.177123355
 511   Q   :   -0.010440534    0.146317413    0.189054947
 512   Q   :    0.206433930    0.016832978   -0.207552550
 513   Q   :   -0.232253895   -0.237644670   -0.076911699
 514   Q   :    0.017227577    0.213027386    0.283565633
 515   Q   :   -0.032055079   -0.283993230    0.038148373
 516   Q   :   -0.110289018    0.195952851    0.175316276
 517   Q   :    0.143368573    0.098556712   -0.211274561
 518   Q   :    0.001078510    0.146115903    0.230280463
 519   Q   :   -0.239636074   -0.146519111   -0.101000129
 520   Q   :    0.239911801   -0.008616961   -0.128689466
 521   Q   :    0.013236819    0.009092589   -0.298384807
 522   Q   :   -0.229295651   -0.031051717    0.148472930
 523   Q   :    0.225484000    0.021479930    0.156311459
 524   Q   :    0.227522855    0.105028195   -0.052737490
 525   Q   :   -0.050726862   -0.280090671    0.066140308
 526   Q   :   -0.184502102    0.171566114   -0.012399447
 527   Q   :   -0.053070572   -0.218114010   -0.174335447
 528   Q   :    0.214523931    0.163655569    0.009445272
 529   Q   :   -0.164619152    0.050098087    0.165124437
 530   Q   :   -0.268267530   -0.070812015   -0.081939035
 531   Q   :    0.078159466    0.108639405    0.219778500
 532   Q   :    0.181093533   -0.055199684   -0.132889463
 533   Q   :   -0.222527135   -0.094065191   -0.114330938
 534   Q   :    0.143436225    0.248916678   -0.035775387
 535   Q   :    0.082050130   -0.158169514    0.160198283
 536   Q   :    0.073250744   -0.001379369    0.300189767
 537   Q   :   -0.201406025   -0.178577068   -0.107808176
 538   Q   :    0.125981830    0.179791930   -0.197469803
 539   Q   :   -0.258269484   -0.084063120   -0.006714164
 540   Q   :    0.086496181    0.258843538    0.041701527
 541   Q   :    0.172885193   -0.172644083   -0.048447985
 542   Q   :   -0.160348537    0.064094912    0.217885362
 543   Q   :    0.254394221    0.142195153   -0.038796096
 544   Q   :   -0.081813060   -0.206824436   -0.174055788
 545   Q   :   -0.108030268    0.014464347   -0.281114501
 546   Q   :    0.240734590   -0.060982117    0.060479251
 547   Q   :   -0.122508690    0.046785942    0.217697687
 548   Q   :   -0.026146722   -0.228905929    0.137454718
 549   Q   :    0.189167077   -0.001305649   -0.242087816
 550   Q   :   -0.159616039    0.231392403    0.087267010
 551   Q   :    0.184937480   -0.138282966    0.199045659
 552   Q   :   -0.103512264    0.252248673    0.050329745
 553   Q   :   -0.079234484   -0.115159487   -0.241819944
 554   Q   :   -0.254853681    0.049806600    0.018104621
 555   Q   :    0.131277651   -0.242706587    0.025796648
 556   Q   :    0.124828959    0.190360662   -0.040592291
 557   Q   :    0.130328916    0.086791056    0.217990137
 558   Q   :   -0.218306603    0.127692294   -0.152500098
 559   Q   :    0.085495640   -0.210348023   -0.075503622
 560   Q   :    0.206324592    0.097205407    0.161619801
 561   Q   :   -0.155497336   -0.261363169    0.047887105
 562   Q   :   -0.039085333    0.156751783   -0.202169069
 563   Q   :    0.173111798   -0.187128405   -0.149339485
 564   Q   :   -0.282116672   -0.042163714    0.071816540
 565   Q   :    0.105593242    0.236350604    0.067782818
 566   Q   :   -0.235521841   -0.002922445   -0.118756415
 567   Q   :    0.058695779   -0.045708959    0.281037109
 568   Q   :    0.186866782    0.058361066   -0.153855777
 569   Q   :    0.012793511   -0.254998840    0.125685947
 570   Q   :   -0.216721749    0.085659579   -0.171403459
 571   Q   :    0.190518693    0.169017840    0.032791596
 572   Q   :   -0.173546956   -0.109984288    0.208437513
 573   Q   :    0.193066623   -0.140179815   -0.167459095
 574   Q   :   -0.014474278    0.250498465   -0.043864113
 575   Q   :    0.287454590   -0.023881584    0.006544338
 576   Q   :   -0.157104520   -0.208786971   -0.078851307
 577   Q   :   -0.117554756    0.233734680    0.080664274
 578   Q   :   -0.103982316   -0.224360053    0.160167497
 579   Q   :    0.239242357    0.106980108    0.077741832
 580   Q   :   -0.123511619    0.128782836   -0.232046908
 581   Q   :    0.126261218    0.018599766    0.219710719
 582   Q   :   -0.277012884   -0.017383101   -0.057569562
 583   Q   :    0.131543446   -0.005721001   -0.163206073
 584   Q   :    0.151702732   -0.205823951    0.017505725
 585   Q   :   -0.246978838    0.022095851   -0.053537227
 586   Q   :    0.085996774    0.179485929    0.041786676
 587   Q   :   -0.006291143    0.127154061   -0.253524223
 588   Q   :    0.105491710    0.073175982    0.213302397
 589   Q   :   -0.103816819   -0.200639665    0.041051843
 590   Q   :    0.121992618   -0.086682233    0.147785267
 591   Q   :   -0.248637211   -0.067092444   -0.108761047
 592   Q   :    0.116481969    0.161668998   -0.046645913
 593   Q   :   -0.016085136    0.058567723    0.248620683
 594   Q   :   -0.106476387   -0.157747113   -0.152327915
 595   Q   :    0.133765743    0.107887516   -0.109927713
 596   Q   :    0.172572120    0.004655655   -0.246255819
 597   Q   :   -0.283935770    0.037587532    0.014988826
 598   Q   :    0.110440484   -0.044067556    0.231150401
 599   Q   :    0.159165245   -0.220581701    0.084879608
 600   Q   :   -0.160777086    0.139891645    0.148924239
 601   Q   :    0.008013415    0.078705963   -0.229933876
 602   Q   :   -0.083622464   -0.222581062    0.127285190
 603   Q   :    0.104074650    0.028428555   -0.246102466
 604   Q   :   -0.014386815    0.186755715    0.122608977
 605   Q   :   -0.222795982    0.009741248    0.185861919
 606   Q   :    0.300506192    0.079019005    0.039782082
 607   Q   :   -0.071818475   -0.085989168   -0.217760227
 608   Q   :   -0.129000270    0.207866599    0.147011474
 609   Q   :    0.055802538    0.075500737   -0.302173608
 610   Q   :    0.069489320   -0.284634851    0.152449855
 611   Q   :    0.053270054   -0.247972885   -0.101622447
 612   Q   :   -0.035768518    0.085156181    0.299169232
 613   Q   :   -0.018268351    0.172309571   -0.190860904
 614   Q   :   -0.010052334    0.246673996   -0.143961966
 615   Q   :   -0.214410464   -0.193998648   -0.043431097
 616   Q   :    0.241805671   -0.060753384    0.189838312
 617   Q   :   -0.059541200    0.256996806   -0.133600192
 618   Q   :    0.211743910   -0.196751175   -0.074585080
 619   Q   :   -0.160633848   -0.064333913    0.207002959
 620   Q   :    0.197052326    0.150453374   -0.169465253
 621   Q   :   -0.154273034    0.099750717    0.174015913
 622   Q   :   -0.027985059   -0.252421319   -0.008632383
 623   Q   :   -0.187301964   -0.193935473   -0.118515319
 624   Q   :    0.211642231   -0.072702562    0.104248129
 625   Q   :   -0.035906464    0.262640327   -0.003184735
 626   Q   :   -0.032809423   -0.048753048    0.294680848
 627   Q   :   -0.068516508    0.258124467   -0.114261977
 628   Q   :    0.097671994   -0.202673120   -0.174838895
 629   Q   :   -0.124595609    0.224764301    0.096360135
 630   Q   :    0.291363232   -0.059869235    0.018856507
 631   Q   :   -0.154185013   -0.166104115   -0.114415895
 632   Q   :    0.218061671   -0.129147757    0.089442000
 633   Q   :   -0.118227610    0.004663143   -0.284609617
 634   Q   :   -0.097825262    0.124524685    0.189447332
 635   Q   :    0.071844270    0.141510874    0.224088650
 636   Q   :    0.137374428   -0.076957738   -0.202481590
 637   Q   :   -0.214405329   -0.043710664   -0.019986414
 638   Q   :    0.213963752    0.115041098    0.068879132
 639   Q   :   -0.201856110    0.121662366   -0.142137410
 640   Q   :   -0.028731083   -0.231172860    0.073282657

Difference to translation invariance:
           :    0.0005247649   -0.0000708455   -0.0001423674

Difference to rotation invariance:
           :   -0.0038692720    0.0125787335   -0.0123291306

Norm of the cartesian gradient     ...    6.3627560744
RMS gradient                       ...    0.1452093762
MAX gradient                       ...    0.3064939977

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

Total SCF gradient time            ...      167.355 sec

One electron gradient       ....      22.151 sec  ( 13.2%)
RI-J Coulomb gradient       ....       8.775 sec  (  5.2%)
COSX gradient               ....     103.036 sec  ( 61.6%)
XC gradient                 ....      13.438 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 688.1 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                                         ... final052.orca.gbw
Electron density                                ... final052.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (18.691652, 20.648122 17.291932)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.26401      -0.26906      -0.10206
Nuclear contribution   :     -1.96576       3.05318      -0.65873
                        -----------------------------------------
Total Dipole Moment    :     -0.70175       2.78412      -0.76080
                        -----------------------------------------
Magnitude (a.u.)       :      2.97028
Magnitude (Debye)      :      7.54986



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002075     0.001834     0.001674 
Rotational constants in MHz :    62.196280    54.994909    50.189881 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     2.171537    -1.869097     0.783255 
x,y,z [Debye]:     5.519609    -4.750868     1.990877 

 

Timings for individual modules:

Sum of individual times         ...      745.885 sec (=  12.431 min)
GTO integral calculation        ...       12.022 sec (=   0.200 min)   1.6 %
SCF iterations                  ...      562.759 sec (=   9.379 min)  75.4 %
SCF Gradient evaluation         ...      171.104 sec (=   2.852 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 34 seconds 231 msec
