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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final001.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  9.45  12.62  11.02  #1
| 28>   H  10.05  13.5  11.2  #2
| 29>   H  8.52  12.84  11.45  #3
| 30>   C  10.23  11.48  11.6  #4
| 31>   H  10.3  11.69  12.64  #5
| 32>   H  9.72  10.53  11.5  #6
| 33>   C  11.69  11.29  11.17  #7
| 34>   H  12.29  11.88  11.92  #8
| 35>   H  11.9  11.81  10.19  #9
| 36>   C  12.21  9.87  11.18  #10
| 37>   H  13.29  9.83  11.02  #11
| 38>   H  11.7  9.28  10.46  #12
| 39>   O  11.96  9.31  12.54  #13
| 40>   H  12.2  8.3  12.5  #14
| 41>   O  9.3  12.45  9.56  #15
| 42>   H  8.82  13.2  9.17  #16
| 43>   O  7.36  13.37  7.31  #17
| 44>   H  6.86  13.96  7.95  #18
| 45>   H  6.92  13.31  6.44  #19
| 46>   O  10.57  11.61  7.41  #20
| 47>   H  10.29  11.67  8.33  #21
| 48>   H  10.63  12.52  7.03  #22
| 49>   O  9.47  15.85  8.79  #23
| 50>   H  9.49  15.58  7.87  #24
| 51>   H  8.94  16.67  8.81  #25
| 52>   O  16.18  10  9.54  #26
| 53>   H  15.55  10.69  9.47  #27
| 54>   H  16.74  10.23  10.28  #28
| 55>   O  7.01  10.51  8.08  #29
| 56>   H  7.72  9.9  8.26  #30
| 57>   H  7.51  11.31  8.16  #31
| 58>   O  17.48  9.71  6.88  #32
| 59>   H  17.08  9.94  7.66  #33
| 60>   H  18.41  9.58  7.06  #34
| 61>   O  15.68  7.45  8.59  #35
| 62>   H  15.82  8.29  9  #36
| 63>   H  15.53  6.86  9.39  #37
| 64>   O  8.49  18.35  9.18  #38
| 65>   H  8.82  18.87  9.91  #39
| 66>   H  7.53  18.5  9.34  #40
| 67>   O  13.16  10.78  6.4  #41
| 68>   H  12.36  11.19  6.66  #42
| 69>   H  12.96  9.87  6.29  #43
| 70>   O  12.42  16.25  9.75  #44
| 71>   H  11.47  16.2  9.6  #45
| 72>   H  12.67  17.2  9.82  #46
| 73>   O  15.77  7.66  12.31  #47
| 74>   H  15.37  8.08  13.08  #48
| 75>   H  15.44  8.06  11.51  #49
| 76>   O  14.39  11.74  8.7  #50
| 77>   H  14.25  11.21  7.86  #51
| 78>   H  14.45  12.69  8.45  #52
| 79>   O  13.61  11.59  14.55  #53
| 80>   H  14.32  12.28  14.48  #54
| 81>   H  13.73  10.98  13.87  #55
| 82>   O  6.2  14.85  9.29  #56
| 83>   H  6.11  15.76  9.71  #57
| 84>   H  5.51  14.21  9.43  #58
| 85>   O  9.29  15.99  11.73  #59
| 86>   H  9.24  15.88  10.72  #60
| 87>   H  10.16  16.38  11.93  #61
| 88>   O  17.68  13.08  8.76  #62
| 89>   H  16.93  12.52  9.01  #63
| 90>   H  18.48  12.54  8.6  #64
| 91>   O  8.58  8.78  13.63  #65
| 92>   H  7.98  8.9  12.86  #66
| 93>   H  9.17  9.61  13.71  #67
| 94>   O  10.07  10.1  4.98  #68
| 95>   H  10.62  10.25  5.78  #69
| 96>   H  10.63  9.63  4.36  #70
| 97>   O  6.37  12.91  4.61  #71
| 98>   H  7.17  12.47  4.32  #72
| 99>   H  5.62  12.38  4.31  #73
|100>   O  6.98  9.48  5.26  #74
|101>   H  7.62  10.23  5.27  #75
|102>   H  6.71  9.6  6.14  #76
|103>   O  13.88  14.28  11.41  #77
|104>   H  13.26  14.85  10.92  #78
|105>   H  14.77  14.57  11.16  #79
|106>   O  12.41  6.27  12.63  #80
|107>   H  12.77  6.12  11.72  #81
|108>   H  13.09  5.99  13.26  #82
|109>   O  7.5  7.72  9.49  #83
|110>   H  8.03  6.99  9.86  #84
|111>   H  6.88  7.26  8.93  #85
|112>   O  9.8  14.22  6.44  #86
|113>   H  8.97  13.77  6.64  #87
|114>   H  9.89  14.32  5.49  #88
|115>   O  17.87  10.93  11.62  #89
|116>   H  17.32  11.28  12.34  #90
|117>   H  18.4  11.71  11.49  #91
|118>   O  4.67  9.26  8.54  #92
|119>   H  3.81  9.67  8.65  #93
|120>   H  5.29  9.92  8.87  #94
|121>   O  10.56  10.14  14.66  #95
|122>   H  11.19  10.03  13.91  #96
|123>   H  10.83  11  15.02  #97
|124>   O  9.72  6.27  13.44  #98
|125>   H  9.54  7.17  13.77  #99
|126>   H  10.62  6.38  13  #100
|127>   Q  0.6645  19.11$  13.14$  5.35$
|128>   Q  0.6645  20.11$  13.86$  4.4$
|129>   Q  -1.3290  19.89$  13.39$  5.09$
|130>   Q  0.6645  18.22$  15.28$  17.1$
|131>   Q  0.6645  18.67$  15.75$  15.71$
|132>   Q  -1.3290  18.63$  15.8$  16.55$
|133>   Q  0.6645  12.71$  20.23$  8.93$
|134>   Q  0.6645  11.47$  20.82$  8.12$
|135>   Q  -1.3290  12.28$  20.79$  8.42$
|136>   Q  0.6645  9$  5.78$  11.9$
|137>   Q  0.6645  9.81$  5.59$  10.63$
|138>   Q  -1.3290  9.11$  5.52$  11.11$
|139>   Q  0.6645  20.65$  12.4$  12.35$
|140>   Q  0.6645  20.04$  13.7$  11.8$
|141>   Q  -1.3290  20.05$  12.93$  12.17$
|142>   Q  0.6645  12.21$  2.95$  9.11$
|143>   Q  0.6645  13.63$  3.63$  9.01$
|144>   Q  -1.3290  12.9$  3.39$  9.36$
|145>   Q  0.6645  15.51$  8.63$  15.04$
|146>   Q  0.6645  14.22$  7.75$  14.97$
|147>   Q  -1.3290  14.72$  8.4$  14.72$
|148>   Q  0.6645  11.75$  7.88$  -0.52$
|149>   Q  0.6645  12.19$  8.45$  0.93$
|150>   Q  -1.3290  11.76$  7.97$  0.34$
|151>   Q  0.6645  14.6$  2.76$  4.69$
|152>   Q  0.6645  13.12$  2.96$  5.07$
|153>   Q  -1.3290  13.97$  3.21$  5.03$
|154>   Q  0.6645  19.03$  7.14$  3.32$
|155>   Q  0.6645  18.64$  7.77$  4.51$
|156>   Q  -1.3290  18.99$  7.77$  3.78$
|157>   Q  0.6645  5.01$  14.44$  11.93$
|158>   Q  0.6645  3.92$  14.89$  12.99$
|159>   Q  -1.3290  4.69$  14.68$  12.68$
|160>   Q  0.6645  10.55$  2.5$  13.24$
|161>   Q  0.6645  10.88$  3.85$  12.8$
|162>   Q  -1.3290  11.08$  3.05$  12.91$
|163>   Q  0.6645  0.47$  15.6$  9.13$
|164>   Q  0.6645  1.98$  15.74$  8.87$
|165>   Q  -1.3290  1.22$  15.94$  9.23$
|166>   Q  0.6645  10.88$  5.63$  14.89$
|167>   Q  0.6645  10.96$  5.33$  16.38$
|168>   Q  -1.3290  11.27$  5.39$  15.59$
|169>   Q  0.6645  17.66$  20.12$  11.91$
|170>   Q  0.6645  17.1$  18.93$  12.76$
|171>   Q  -1.3290  17.42$  19.69$  12.63$
|172>   Q  0.6645  6.39$  20.4$  18.08$
|173>   Q  0.6645  7.43$  19.77$  17.09$
|174>   Q  -1.3290  6.67$  19.88$  17.5$
|175>   Q  0.6645  4.85$  7.45$  17.28$
|176>   Q  0.6645  3.99$  8.43$  16.28$
|177>   Q  -1.3290  4.43$  7.68$  16.55$
|178>   Q  0.6645  9.64$  21$  13.86$
|179>   Q  0.6645  10.87$  20.55$  14.4$
|180>   Q  -1.3290  10.11$  20.43$  14.15$
|181>   Q  0.6645  14.78$  13.34$  12.94$
|182>   Q  0.6645  16.14$  13.48$  13.67$
|183>   Q  -1.3290  15.3$  13.5$  13.6$
|184>   Q  0.6645  6.19$  14.77$  1.42$
|185>   Q  0.6645  4.77$  14.35$  1.62$
|186>   Q  -1.3290  5.39$  14.94$  1.49$
|187>   Q  0.6645  11.69$  16.82$  15.82$
|188>   Q  0.6645  12.98$  16.04$  15.5$
|189>   Q  -1.3290  12.33$  16.59$  15.32$
|190>   Q  0.6645  14.13$  21.21$  12.1$
|191>   Q  0.6645  13.89$  20.69$  13.53$
|192>   Q  -1.3290  14.21$  20.67$  12.76$
|193>   Q  0.6645  4.88$  7.73$  19.63$
|194>   Q  0.6645  6.01$  6.88$  19.07$
|195>   Q  -1.3290  5.46$  7.53$  19.06$
|196>   Q  0.6645  1.09$  14.18$  5.56$
|197>   Q  0.6645  -0.23$  13.95$  6.32$
|198>   Q  -1.3290  0.6$  14.09$  6.26$
|199>   Q  0.6645  16.22$  4.78$  10.67$
|200>   Q  0.6645  14.83$  4.24$  10.92$
|201>   Q  -1.3290  15.39$  4.83$  10.67$
|202>   Q  0.6645  13.81$  11.49$  4.73$
|203>   Q  0.6645  14.75$  11.02$  3.66$
|204>   Q  -1.3290  14.27$  11.58$  4.05$
|205>   Q  0.6645  5.73$  7.12$  11.59$
|206>   Q  0.6645  5.6$  6.74$  13.07$
|207>   Q  -1.3290  5.36$  6.74$  12.25$
|208>   Q  0.6645  10.15$  11.71$  20.06$
|209>   Q  0.6645  10.79$  12.41$  18.91$
|210>   Q  -1.3290  10.66$  11.77$  19.4$
|211>   Q  0.6645  5.77$  11.66$  17.3$
|212>   Q  0.6645  4.62$  11.61$  18.45$
|213>   Q  -1.3290  5.32$  11.89$  18.03$
|214>   Q  0.6645  21.08$  15.68$  11.52$
|215>   Q  0.6645  19.67$  16.12$  11.37$
|216>   Q  -1.3290  20.27$  15.56$  11.42$
|217>   Q  0.6645  17.59$  7.82$  12.1$
|218>   Q  0.6645  18.72$  8.67$  11.48$
|219>   Q  -1.3290  18.33$  7.96$  11.69$
|220>   Q  0.6645  14.87$  6.48$  3.39$
|221>   Q  0.6645  15.43$  7.09$  4.55$
|222>   Q  -1.3290  14.91$  7.05$  3.97$
|223>   Q  0.6645  8.81$  8.62$  20.3$
|224>   Q  0.6645  8.81$  8.85$  18.77$
|225>   Q  -1.3290  9.04$  8.47$  19.48$
|226>   Q  0.6645  12.22$  21.79$  15.86$
|227>   Q  0.6645  13.1$  20.48$  15.79$
|228>   Q  -1.3290  12.61$  21.1$  15.47$
|229>   Q  0.6645  12.64$  19.41$  5.19$
|230>   Q  0.6645  13.67$  20.68$  5.5$
|231>   Q  -1.3290  13.19$  20.08$  5.01$
|232>   Q  0.6645  16.51$  15.72$  3.81$
|233>   Q  0.6645  16.95$  16.91$  2.8$
|234>   Q  -1.3290  17.05$  16.25$  3.4$
|235>   Q  0.6645  18.56$  12.74$  13.92$
|236>   Q  0.6645  17.45$  12.18$  14.93$
|237>   Q  -1.3290  17.82$  12.38$  14.14$
|238>   Q  0.6645  6.04$  16.65$  6.54$
|239>   Q  0.6645  7.05$  17.78$  6.79$
|240>   Q  -1.3290  6.36$  17.33$  6.96$
|241>   Q  0.6645  8.32$  14.98$  19.27$
|242>   Q  0.6645  7.01$  14.58$  18.54$
|243>   Q  -1.3290  7.84$  14.65$  18.64$
|244>   Q  0.6645  2.36$  8.44$  11.64$
|245>   Q  0.6645  3.6$  8.11$  12.6$
|246>   Q  -1.3290  2.92$  8.57$  12.29$
|247>   Q  0.6645  14.23$  5.04$  18.89$
|248>   Q  0.6645  14.37$  3.5$  18.95$
|249>   Q  -1.3290  14.37$  4.25$  18.54$
|250>   Q  0.6645  2.82$  19.85$  10.94$
|251>   Q  0.6645  4.2$  19.11$  10.49$
|252>   Q  -1.3290  3.64$  19.57$  11.01$
|253>   Q  0.6645  11.01$  6.37$  8.88$
|254>   Q  0.6645  11.95$  5.22$  9.51$
|255>   Q  -1.3290  11.43$  5.91$  9.52$
|256>   Q  0.6645  10.37$  6.01$  6.67$
|257>   Q  0.6645  9.36$  7.02$  7.14$
|258>   Q  -1.3290  10.1$  6.64$  7.17$
|259>   Q  0.6645  20.34$  14.17$  8.21$
|260>   Q  0.6645  20$  15.18$  9.36$
|261>   Q  -1.3290  20.34$  14.92$  8.63$
|262>   Q  0.6645  20.3$  9.91$  14.11$
|263>   Q  0.6645  19.01$  10.66$  14.33$
|264>   Q  -1.3290  19.49$  9.99$  14.2$
|265>   Q  0.6645  4.98$  18.13$  3.16$
|266>   Q  0.6645  4.92$  16.66$  2.46$
|267>   Q  -1.3290  4.67$  17.33$  2.98$
|268>   Q  0.6645  3.8$  12.08$  2.55$
|269>   Q  0.6645  3.31$  12.77$  1.27$
|270>   Q  -1.3290  3.73$  12.72$  2$
|271>   Q  0.6645  12.16$  17.38$  5.82$
|272>   Q  0.6645  10.76$  17.95$  6.45$
|273>   Q  -1.3290  11.57$  17.98$  6.1$
|274>   Q  0.6645  1.61$  8.67$  9.2$
|275>   Q  0.6645  1.5$  9.22$  7.8$
|276>   Q  -1.3290  1.67$  9.28$  8.64$
|277>   Q  0.6645  9.09$  17.99$  5.23$
|278>   Q  0.6645  9.16$  19.3$  6.09$
|279>   Q  -1.3290  8.88$  18.51$  5.88$
|280>   Q  0.6645  9.6$  2.8$  8.28$
|281>   Q  0.6645  10.44$  1.91$  7.48$
|282>   Q  -1.3290  10.27$  2.33$  8.18$
|283>   Q  0.6645  3.11$  10.31$  17.1$
|284>   Q  0.6645  3.67$  10.69$  15.73$
|285>   Q  -1.3290  3.28$  10.19$  16.26$
|286>   Q  0.6645  13.74$  17.92$  14.64$
|287>   Q  0.6645  14.72$  18.96$  13.91$
|288>   Q  -1.3290  14.5$  18.31$  14.45$
|289>   Q  0.6645  1.04$  11.52$  14.17$
|290>   Q  0.6645  1.07$  10.74$  15.4$
|291>   Q  -1.3290  0.87$  11.4$  14.95$
|292>   Q  0.6645  17.63$  3.31$  11.52$
|293>   Q  0.6645  18.54$  4.45$  10.93$
|294>   Q  -1.3290  17.82$  4.11$  11.25$
|295>   Q  0.6645  10.06$  10.28$  17.83$
|296>   Q  0.6645  9.96$  9.67$  16.33$
|297>   Q  -1.3290  9.73$  9.8$  17.16$
|298>   Q  0.6645  8.83$  17.44$  2.61$
|299>   Q  0.6645  8.08$  16.62$  3.79$
|300>   Q  -1.3290  8.7$  17.1$  3.4$
|301>   Q  0.6645  10.83$  5.65$  2.84$
|302>   Q  0.6645  10.07$  5.55$  4.18$
|303>   Q  -1.3290  10.29$  5.9$  3.45$
|304>   Q  0.6645  13.22$  19.29$  11.37$
|305>   Q  0.6645  11.87$  19.57$  10.72$
|306>   Q  -1.3290  12.65$  19.25$  10.72$
|307>   Q  0.6645  5.39$  20.26$  3.1$
|308>   Q  0.6645  6.82$  19.56$  3.27$
|309>   Q  -1.3290  6$  19.72$  3.42$
|310>   Q  0.6645  11.85$  13.45$  1.12$
|311>   Q  0.6645  10.35$  13.01$  1.13$
|312>   Q  -1.3290  11.01$  13.54$  1.11$
|313>   Q  0.6645  1.27$  8.85$  13.76$
|314>   Q  0.6645  -0.22$  8.24$  13.53$
|315>   Q  -1.3290  0.41$  8.81$  13.84$
|316>   Q  0.6645  9.85$  20.84$  11$
|317>   Q  0.6645  9.92$  19.77$  12.11$
|318>   Q  -1.3290  9.97$  20.06$  11.31$
|319>   Q  0.6645  16.62$  11.42$  19.67$
|320>   Q  0.6645  15.44$  12.46$  19.1$
|321>   Q  -1.3290  15.97$  12.01$  19.7$
|322>   Q  0.6645  2.02$  13.1$  7.77$
|323>   Q  0.6645  1.95$  11.84$  8.56$
|324>   Q  -1.3290  2.34$  12.47$  8.18$
|325>   Q  0.6645  14.06$  7.98$  17.74$
|326>   Q  0.6645  14.64$  9.31$  18.08$
|327>   Q  -1.3290  14.49$  8.53$  18.24$
|328>   Q  0.6645  9.41$  19$  17.07$
|329>   Q  0.6645  9.47$  19.91$  15.91$
|330>   Q  -1.3290  9.33$  19.74$  16.69$
|331>   Q  0.6645  2.63$  17.28$  16.76$
|332>   Q  0.6645  3.27$  18.36$  15.87$
|333>   Q  -1.3290  2.73$  17.72$  16.05$
|334>   Q  0.6645  11.21$  4.68$  19.87$
|335>   Q  0.6645  12.61$  4.96$  20.69$
|336>   Q  -1.3290  11.84$  4.56$  20.46$
|337>   Q  0.6645  8.7$  21.58$  7.94$
|338>   Q  0.6645  9.22$  20.15$  8.08$
|339>   Q  -1.3290  9.3$  20.94$  7.85$
|340>   Q  0.6645  7$  8.82$  10.79$
|341>   Q  0.6645  5.99$  9.66$  11.66$
|342>   Q  -1.3290  6.63$  9.1$  11.5$
|343>   Q  0.6645  15.11$  15.04$  7.45$
|344>   Q  0.6645  13.94$  15.14$  8.5$
|345>   Q  -1.3290  14.43$  14.8$  7.88$
|346>   Q  0.6645  6.07$  16.26$  12.34$
|347>   Q  0.6645  7.52$  16.41$  11.72$
|348>   Q  -1.3290  6.68$  16.55$  11.81$
|349>   Q  0.6645  11.73$  16.53$  13.42$
|350>   Q  0.6645  12.47$  16.73$  12.07$
|351>   Q  -1.3290  11.86$  16.87$  12.64$
|352>   Q  0.6645  16.97$  13.57$  17.55$
|353>   Q  0.6645  16.8$  14.53$  18.77$
|354>   Q  -1.3290  16.78$  14.3$  17.97$
|355>   Q  0.6645  14.82$  14.61$  15.03$
|356>   Q  0.6645  14.99$  15.13$  16.45$
|357>   Q  -1.3290  14.54$  14.84$  15.78$
|358>   Q  0.6645  17.31$  10.64$  3.4$
|359>   Q  0.6645  17.62$  11.86$  4.31$
|360>   Q  -1.3290  17.73$  11.33$  3.63$
|361>   Q  0.6645  2.98$  15.92$  18.77$
|362>   Q  0.6645  3.97$  15.87$  17.68$
|363>   Q  -1.3290  3.49$  16.27$  18.2$
|364>   Q  0.6645  20.95$  12.68$  15.13$
|365>   Q  0.6645  20$  13.97$  15.49$
|366>   Q  -1.3290  20.24$  13.11$  15.47$
|367>   Q  0.6645  11.94$  1.62$  17.11$
|368>   Q  0.6645  10.47$  1.44$  16.78$
|369>   Q  -1.3290  11.23$  1.16$  17.01$
|370>   Q  0.6645  18.17$  15.63$  13.66$
|371>   Q  0.6645  19.59$  15.32$  13.23$
|372>   Q  -1.3290  18.98$  15.4$  13.79$
|373>   Q  0.6645  13.36$  13.76$  17.9$
|374>   Q  0.6645  12.78$  13.47$  19.35$
|375>   Q  -1.3290  13.28$  13.35$  18.65$
|376>   Q  0.6645  5.64$  16.3$  4.18$
|377>   Q  0.6645  6.47$  15$  4.14$
|378>   Q  -1.3290  6.34$  15.82$  4.33$
|379>   Q  0.6645  9.65$  5.9$  18.39$
|380>   Q  0.6645  11.14$  6.29$  18.52$
|381>   Q  -1.3290  10.47$  5.84$  18.23$
|382>   Q  0.6645  5.12$  19.67$  5.34$
|383>   Q  0.6645  4.4$  18.83$  6.46$
|384>   Q  -1.3290  4.65$  19.54$  6.04$
|385>   Q  0.6645  12.5$  8.25$  3.77$
|386>   Q  0.6645  11.23$  7.76$  3.35$
|387>   Q  -1.3290  11.81$  8.34$  3.39$
|388>   Q  0.6645  3.44$  7.03$  3.78$
|389>   Q  0.6645  4.22$  7.09$  5$
|390>   Q  -1.3290  3.96$  6.71$  4.31$
|391>   Q  0.6645  20.06$  7.03$  12.55$
|392>   Q  0.6645  21.29$  6.21$  13.15$
|393>   Q  -1.3290  20.9$  6.86$  12.74$
|394>   Q  0.6645  8.45$  2.16$  10.86$
|395>   Q  0.6645  8.2$  3.73$  10.62$
|396>   Q  -1.3290  8.04$  2.88$  10.59$
|397>   Q  0.6645  13.33$  3.27$  17.05$
|398>   Q  0.6645  12.41$  3.39$  15.69$
|399>   Q  -1.3290  12.95$  3.04$  16.25$
|400>   Q  0.6645  1.28$  16.04$  11.07$
|401>   Q  0.6645  1.01$  16.51$  12.51$
|402>   Q  -1.3290  1.08$  15.92$  11.89$
|403>   Q  0.6645  12.55$  11.55$  20.33$
|404>   Q  0.6645  14.06$  11.58$  20.54$
|405>   Q  -1.3290  13.28$  11.34$  20.73$
|406>   Q  0.6645  13.95$  11.43$  17.81$
|407>   Q  0.6645  13.91$  11.2$  16.3$
|408>   Q  -1.3290  14.26$  11.2$  17.08$
|409>   Q  0.6645  2.54$  14.02$  3$
|410>   Q  0.6645  1.35$  13.18$  3.53$
|411>   Q  -1.3290  1.82$  13.86$  3.47$
|412>   Q  0.6645  1.53$  11.24$  5.3$
|413>   Q  0.6645  2.54$  11.4$  6.43$
|414>   Q  -1.3290  2.25$  11.08$  5.72$
|415>   Q  0.6645  4.6$  11.62$  12.91$
|416>   Q  0.6645  4.16$  10.45$  12.11$
|417>   Q  -1.3290  4.59$  11.14$  12.26$
|418>   Q  0.6645  11.55$  0.99$  5.06$
|419>   Q  0.6645  12.33$  1.36$  6.21$
|420>   Q  -1.3290  11.7$  1.47$  5.7$
|421>   Q  0.6645  4.4$  12.39$  10.62$
|422>   Q  0.6645  3.69$  12.87$  9.32$
|423>   Q  -1.3290  4.16$  12.94$  10.03$
|424>   Q  0.6645  17.2$  6.13$  6.12$
|425>   Q  0.6645  17.03$  7.75$  6.07$
|426>   Q  -1.3290  17.19$  6.94$  5.79$
|427>   Q  0.6645  17.13$  16.45$  6.77$
|428>   Q  0.6645  16.01$  17.2$  6.07$
|429>   Q  -1.3290  16.34$  16.55$  6.53$
|430>   Q  0.6645  8.27$  1.27$  14.12$
|431>   Q  0.6645  9.06$  2.32$  14.82$
|432>   Q  -1.3290  8.94$  1.72$  14.23$
|433>   Q  0.6645  14.06$  4.33$  3.7$
|434>   Q  0.6645  13.22$  4.95$  2.5$
|435>   Q  -1.3290  13.93$  4.71$  2.92$
|436>   Q  0.6645  8.23$  6.91$  19.33$
|437>   Q  0.6645  7.8$  5.56$  20.02$
|438>   Q  -1.3290  7.87$  6.13$  19.42$
|439>   Q  0.6645  15.45$  8.88$  3.41$
|440>   Q  0.6645  15.59$  9.51$  2.06$
|441>   Q  -1.3290  15.73$  9.46$  2.87$
|442>   Q  0.6645  7.79$  10.89$  16.17$
|443>   Q  0.6645  7.1$  10.36$  14.91$
|444>   Q  -1.3290  7.14$  10.77$  15.64$
|445>   Q  0.6645  10.81$  14.43$  18.59$
|446>   Q  0.6645  9.53$  14.07$  17.78$
|447>   Q  -1.3290  10.36$  14.09$  17.95$
|448>   Q  0.6645  19.79$  8$  17.23$
|449>   Q  0.6645  19.03$  6.95$  18.06$
|450>   Q  -1.3290  19.13$  7.69$  17.67$
|451>   Q  0.6645  15.99$  11.82$  16.84$
|452>   Q  0.6645  17.33$  11.48$  17.46$
|453>   Q  -1.3290  16.82$  11.85$  16.91$
|454>   Q  0.6645  6.56$  3.81$  14.88$
|455>   Q  0.6645  7.29$  5.21$  14.63$
|456>   Q  -1.3290  7.13$  4.35$  14.57$
|457>   Q  0.6645  4.84$  21.05$  11.17$
|458>   Q  0.6645  6.01$  21.51$  10.22$
|459>   Q  -1.3290  5.5$  21.53$  10.89$
|460>   Q  0.6645  18$  4.53$  13.18$
|461>   Q  0.6645  17.52$  4.83$  14.69$
|462>   Q  -1.3290  17.75$  4.36$  13.99$
|463>   Q  0.6645  5.71$  7.26$  15.34$
|464>   Q  0.6645  6.88$  7.97$  14.57$
|465>   Q  -1.3290  6.29$  7.37$  14.7$
|466>   Q  0.6645  20.05$  11.38$  9.74$
|467>   Q  0.6645  20.02$  10.65$  8.4$
|468>   Q  -1.3290  19.91$  11.31$  8.91$
|469>   Q  0.6645  2.89$  16.23$  14.71$
|470>   Q  0.6645  1.98$  15.03$  14.78$
|471>   Q  -1.3290  2.57$  15.53$  14.44$
|472>   Q  0.6645  14.64$  2.79$  15.15$
|473>   Q  0.6645  16.07$  2.9$  14.45$
|474>   Q  -1.3290  15.43$  2.54$  14.89$
|475>   Q  0.6645  6.08$  2.55$  12.82$
|476>   Q  0.6645  5.27$  1.46$  12.11$
|477>   Q  -1.3290  5.42$  2.02$  12.72$
|478>   Q  0.6645  12.62$  0.29$  10.33$
|479>   Q  0.6645  13.45$  1.35$  11.21$
|480>   Q  -1.3290  13.26$  0.58$  10.86$
|481>   Q  0.6645  2.36$  13.79$  16.29$
|482>   Q  0.6645  1.23$  12.87$  15.86$
|483>   Q  -1.3290  1.56$  13.59$  16.18$
|484>   Q  0.6645  12.46$  8.74$  19.39$
|485>   Q  0.6645  10.95$  8.19$  19.54$
|486>   Q  -1.3290  11.83$  8.17$  19.58$
|487>   Q  0.6645  12.99$  15.11$  6.25$
|488>   Q  0.6645  12.37$  15.35$  4.89$
|489>   Q  -1.3290  12.79$  15.55$  5.57$
|490>   Q  0.6645  8.4$  8.96$  1.26$
|491>   Q  0.6645  9.93$  8.72$  0.71$
|492>   Q  -1.3290  9.15$  9.08$  0.76$
|493>   Q  0.6645  4.69$  5.19$  11.81$
|494>   Q  0.6645  4.67$  3.55$  11.76$
|495>   Q  -1.3290  4.36$  4.36$  11.75$
|496>   Q  0.6645  18.08$  4.95$  7.59$
|497>   Q  0.6645  17.97$  4.03$  6.38$
|498>   Q  -1.3290  17.66$  4.54$  6.97$
|499>   Q  0.6645  14.03$  12.43$  2.19$
|500>   Q  0.6645  13.65$  11.84$  0.77$
|501>   Q  -1.3290  13.74$  12.45$  1.39$
|502>   Q  0.6645  6.56$  10.71$  19.64$
|503>   Q  0.6645  6.65$  9.23$  19.43$
|504>   Q  -1.3290  6.75$  9.92$  19.87$
|505>   Q  0.6645  15.75$  17.14$  8.41$
|506>   Q  0.6645  15.72$  18.28$  9.47$
|507>   Q  -1.3290  15.9$  17.49$  9.17$
|508>   Q  0.6645  15.91$  20.52$  8.48$
|509>   Q  0.6645  15.13$  21.04$  9.57$
|510>   Q  -1.3290  15.45$  20.45$  9.14$
|511>   Q  0.6645  9.02$  3.27$  17.54$
|512>   Q  0.6645  8.66$  4.07$  16.37$
|513>   Q  -1.3290  9.01$  3.42$  16.75$
|514>   Q  0.6645  9.7$  17.16$  17.78$
|515>   Q  0.6645  9.52$  16.51$  16.37$
|516>   Q  -1.3290  9.86$  17.03$  16.93$
|517>   Q  0.6645  5.4$  5.14$  7.81$
|518>   Q  0.6645  5.39$  3.88$  8.84$
|519>   Q  -1.3290  5.6$  4.35$  8.12$
|520>   Q  0.6645  20.72$  8.51$  6.98$
|521>   Q  0.6645  19.74$  8.26$  8.09$
|522>   Q  -1.3290  20.1$  8.76$  7.5$
|523>   Q  0.6645  3.72$  6.35$  7.18$
|524>   Q  0.6645  4.42$  7.64$  7.61$
|525>   Q  -1.3290  4.38$  6.83$  7.35$
|526>   Q  0.6645  7.73$  7.88$  5.9$
|527>   Q  0.6645  6.91$  6.47$  6.2$
|528>   Q  -1.3290  7.59$  7.07$  6.21$
|529>   Q  0.6645  8.83$  14.9$  2.47$
|530>   Q  0.6645  8.32$  13.4$  2.37$
|531>   Q  -1.3290  8.32$  14.26$  2.22$
|532>   Q  0.6645  14.2$  5.77$  16.51$
|533>   Q  0.6645  12.81$  6.16$  16.23$
|534>   Q  -1.3290  13.59$  6.33$  16.46$
|535>   Q  0.6645  17.63$  7.21$  8.33$
|536>   Q  0.6645  18.55$  7.03$  9.58$
|537>   Q  -1.3290  18.34$  7.02$  8.73$
|538>   Q  0.6645  16.73$  13.68$  5.72$
|539>   Q  0.6645  17.43$  12.5$  6.59$
|540>   Q  -1.3290  17.17$  12.93$  5.87$
|541>   Q  0.6645  15.32$  5.68$  14.52$
|542>   Q  0.6645  15$  5.79$  13.02$
|543>   Q  -1.3290  14.86$  5.55$  13.82$
|544>   Q  0.6645  16.77$  2.59$  16.72$
|545>   Q  0.6645  18.33$  2.39$  17.17$
|546>   Q  -1.3290  17.47$  2.42$  17.23$
|547>   Q  0.6645  4.61$  15.4$  7.87$
|548>   Q  0.6645  3.55$  16.3$  7.17$
|549>   Q  -1.3290  3.82$  15.73$  7.71$
|550>   Q  0.6645  5.01$  14.46$  16.31$
|551>   Q  0.6645  4.67$  13.39$  17.46$
|552>   Q  -1.3290  4.52$  14.02$  16.89$
|553>   Q  0.6645  11$  13.63$  16.16$
|554>   Q  0.6645  11.95$  12.96$  15.11$
|555>   Q  -1.3290  11.19$  13.2$  15.44$
|556>   Q  0.6645  6.54$  8.96$  3.37$
|557>   Q  0.6645  6.01$  9.6$  2.13$
|558>   Q  -1.3290  6.53$  9.11$  2.57$
|559>   Q  0.6645  2.77$  13.46$  11.71$
|560>   Q  0.6645  1.63$  13.96$  12.6$
|561>   Q  -1.3290  2.17$  13.4$  12.29$
|562>   Q  0.6645  8.08$  2.72$  6.76$
|563>   Q  0.6645  7.44$  3.86$  7.63$
|564>   Q  -1.3290  7.99$  3.52$  7.07$
|565>   Q  0.6645  11.23$  14.18$  21.18$
|566>   Q  0.6645  12.21$  15.25$  20.64$
|567>   Q  -1.3290  11.71$  14.57$  20.6$
|568>   Q  0.6645  5.36$  19.4$  16.13$
|569>   Q  0.6645  5.1$  19.37$  14.66$
|570>   Q  -1.3290  4.9$  19.51$  15.44$
|571>   Q  0.6645  9.53$  4.08$  6.09$
|572>   Q  0.6645  10.75$  3.45$  5.78$
|573>   Q  -1.3290  10.29$  4.1$  5.8$
|574>   Q  0.6645  6.17$  0.61$  13.89$
|575>   Q  0.6645  6.69$  -0.72$  14.18$
|576>   Q  -1.3290  6.67$  0.08$  14.27$
|577>   Q  0.6645  1.93$  17.31$  5.35$
|578>   Q  0.6645  3.27$  17.35$  4.5$
|579>   Q  -1.3290  2.78$  17.21$  5.21$
|580>   Q  0.6645  14.18$  17.51$  3.11$
|581>   Q  0.6645  12.92$  17.52$  2.22$
|582>   Q  -1.3290  13.6$  17.15$  2.64$
|583>   Q  0.6645  20.49$  5.79$  10.63$
|584>   Q  0.6645  20.53$  4.33$  11.16$
|585>   Q  -1.3290  20.24$  4.98$  10.68$
|586>   Q  0.6645  14.42$  3.54$  7.02$
|587>   Q  0.6645  15.66$  4.05$  7.87$
|588>   Q  -1.3290  15.04$  3.53$  7.64$
|589>   Q  0.6645  8.25$  10.95$  2.59$
|590>   Q  0.6645  9.29$  11.04$  3.66$
|591>   Q  -1.3290  8.64$  11.35$  3.2$
|592>   Q  0.6645  15.7$  2.02$  8.9$
|593>   Q  0.6645  16.08$  1.45$  10.2$
|594>   Q  -1.3290  16.11$  1.49$  9.38$
|595>   Q  0.6645  16.67$  16.03$  12.32$
|596>   Q  0.6645  16.07$  16.9$  13.45$
|597>   Q  -1.3290  16.67$  16.6$  12.96$
|598>   Q  0.6645  6.19$  14.86$  14.13$
|599>   Q  0.6645  7.39$  15.09$  14.96$
|600>   Q  -1.3290  6.6$  15.01$  14.84$
|601>   Q  0.6645  14.88$  13.45$  4.34$
|602>   Q  0.6645  14.48$  14.88$  4.41$
|603>   Q  -1.3290  14.99$  14.28$  4.23$
|604>   Q  0.6645  11.79$  7.72$  6.47$
|605>   Q  0.6645  13.27$  7.63$  6.54$
|606>   Q  -1.3290  12.54$  7.95$  6.29$
|607>   Q  0.6645  9.52$  14.45$  14.62$
|608>   Q  0.6645  9.28$  15.5$  13.52$
|609>   Q  -1.3290  9.31$  15.22$  14.33$
|610>   Q  0.6645  6.15$  18.31$  12.93$
|611>   Q  0.6645  5.1$  19.3$  12.48$
|612>   Q  -1.3290  5.7$  19.02$  12.98$
|613>   Q  0.6645  10.5$  15.91$  3.32$
|614>   Q  0.6645  10.87$  14.58$  2.68$
|615>   Q  -1.3290  10.7$  15.11$  3.32$
|616>   Q  0.6645  18.09$  9.25$  18.86$
|617>   Q  0.6645  18.74$  10.62$  18.9$
|618>   Q  -1.3290  18.12$  10.08$  19.04$
|619>   Q  0.6645  5.71$  17.83$  8.79$
|620>   Q  0.6645  5.68$  17.58$  10.43$
|621>   Q  -1.3290  5.54$  17.98$  9.65$
|622>   Q  0.6645  14.33$  3.68$  13.26$
|623>   Q  0.6645  13.15$  3.07$  12.77$
|624>   Q  -1.3290  13.93$  3.31$  12.71$
|625>   Q  0.6645  3.58$  12.79$  14.13$
|626>   Q  0.6645  4.74$  12.69$  15.04$
|627>   Q  -1.3290  4.16$  12.38$  14.53$
|628>   Q  0.6645  15.23$  17.26$  16.23$
|629>   Q  0.6645  16.64$  16.99$  16.44$
|630>   Q  -1.3290  15.84$  16.96$  16.67$
|631>   Q  0.6645  17.83$  9.11$  15.05$
|632>   Q  0.6645  17.57$  8.72$  16.44$
|633>   Q  -1.3290  17.36$  8.84$  15.63$
|634>   Q  0.6645  15.99$  7.74$  19.36$
|635>   Q  0.6645  16.93$  6.43$  19.75$
|636>   Q  -1.3290  16.56$  7.25$  19.79$
|637>   Q  0.6645  3.81$  10.99$  4.75$
|638>   Q  0.6645  5.27$  10.43$  4.83$
|639>   Q  -1.3290  4.61$  10.88$  4.48$
|640>   Q  0.6645  0.53$  10.41$  12.41$
|641>   Q  0.6645  1.18$  11.74$  12.04$
|642>   Q  -1.3290  0.55$  11.22$  12.18$
|643>   Q  0.6645  15.79$  1.83$  12.32$
|644>   Q  0.6645  17.08$  1.1$  12.65$
|645>   Q  -1.3290  16.53$  1.54$  12.16$
|646>   Q  0.6645  10.8$  1.53$  11.19$
|647>   Q  0.6645  10.32$  1.08$  9.81$
|648>   Q  -1.3290  10.35$  1.07$  10.66$
|649>   Q  0.6645  16.84$  6.8$  15.65$
|650>   Q  0.6645  17.14$  5.86$  16.84$
|651>   Q  -1.3290  16.8$  6.05$  16.08$
|652>   Q  0.6645  14.85$  6.25$  20.99$
|653>   Q  0.6645  13.65$  6.98$  20.35$
|654>   Q  -1.3290  14.06$  6.31$  20.69$
|655>   Q  0.6645  16.47$  15.83$  10.17$
|656>   Q  0.6645  17.22$  14.45$  10.13$
|657>   Q  -1.3290  16.69$  15.04$  10.42$
|658> *
|659> 
|660>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.450000   12.620000   11.020000
  H     10.050000   13.500000   11.200000
  H      8.520000   12.840000   11.450000
  C     10.230000   11.480000   11.600000
  H     10.300000   11.690000   12.640000
  H      9.720000   10.530000   11.500000
  C     11.690000   11.290000   11.170000
  H     12.290000   11.880000   11.920000
  H     11.900000   11.810000   10.190000
  C     12.210000    9.870000   11.180000
  H     13.290000    9.830000   11.020000
  H     11.700000    9.280000   10.460000
  O     11.960000    9.310000   12.540000
  H     12.200000    8.300000   12.500000
  O      9.300000   12.450000    9.560000
  H      8.820000   13.200000    9.170000
  O      7.360000   13.370000    7.310000
  H      6.860000   13.960000    7.950000
  H      6.920000   13.310000    6.440000
  O     10.570000   11.610000    7.410000
  H     10.290000   11.670000    8.330000
  H     10.630000   12.520000    7.030000
  O      9.470000   15.850000    8.790000
  H      9.490000   15.580000    7.870000
  H      8.940000   16.670000    8.810000
  O     16.180000   10.000000    9.540000
  H     15.550000   10.690000    9.470000
  H     16.740000   10.230000   10.280000
  O      7.010000   10.510000    8.080000
  H      7.720000    9.900000    8.260000
  H      7.510000   11.310000    8.160000
  O     17.480000    9.710000    6.880000
  H     17.080000    9.940000    7.660000
  H     18.410000    9.580000    7.060000
  O     15.680000    7.450000    8.590000
  H     15.820000    8.290000    9.000000
  H     15.530000    6.860000    9.390000
  O      8.490000   18.350000    9.180000
  H      8.820000   18.870000    9.910000
  H      7.530000   18.500000    9.340000
  O     13.160000   10.780000    6.400000
  H     12.360000   11.190000    6.660000
  H     12.960000    9.870000    6.290000
  O     12.420000   16.250000    9.750000
  H     11.470000   16.200000    9.600000
  H     12.670000   17.200000    9.820000
  O     15.770000    7.660000   12.310000
  H     15.370000    8.080000   13.080000
  H     15.440000    8.060000   11.510000
  O     14.390000   11.740000    8.700000
  H     14.250000   11.210000    7.860000
  H     14.450000   12.690000    8.450000
  O     13.610000   11.590000   14.550000
  H     14.320000   12.280000   14.480000
  H     13.730000   10.980000   13.870000
  O      6.200000   14.850000    9.290000
  H      6.110000   15.760000    9.710000
  H      5.510000   14.210000    9.430000
  O      9.290000   15.990000   11.730000
  H      9.240000   15.880000   10.720000
  H     10.160000   16.380000   11.930000
  O     17.680000   13.080000    8.760000
  H     16.930000   12.520000    9.010000
  H     18.480000   12.540000    8.600000
  O      8.580000    8.780000   13.630000
  H      7.980000    8.900000   12.860000
  H      9.170000    9.610000   13.710000
  O     10.070000   10.100000    4.980000
  H     10.620000   10.250000    5.780000
  H     10.630000    9.630000    4.360000
  O      6.370000   12.910000    4.610000
  H      7.170000   12.470000    4.320000
  H      5.620000   12.380000    4.310000
  O      6.980000    9.480000    5.260000
  H      7.620000   10.230000    5.270000
  H      6.710000    9.600000    6.140000
  O     13.880000   14.280000   11.410000
  H     13.260000   14.850000   10.920000
  H     14.770000   14.570000   11.160000
  O     12.410000    6.270000   12.630000
  H     12.770000    6.120000   11.720000
  H     13.090000    5.990000   13.260000
  O      7.500000    7.720000    9.490000
  H      8.030000    6.990000    9.860000
  H      6.880000    7.260000    8.930000
  O      9.800000   14.220000    6.440000
  H      8.970000   13.770000    6.640000
  H      9.890000   14.320000    5.490000
  O     17.870000   10.930000   11.620000
  H     17.320000   11.280000   12.340000
  H     18.400000   11.710000   11.490000
  O      4.670000    9.260000    8.540000
  H      3.810000    9.670000    8.650000
  H      5.290000    9.920000    8.870000
  O     10.560000   10.140000   14.660000
  H     11.190000   10.030000   13.910000
  H     10.830000   11.000000   15.020000
  O      9.720000    6.270000   13.440000
  H      9.540000    7.170000   13.770000
  H     10.620000    6.380000   13.000000
  Q     19.110000   13.140000    5.350000
  Q     20.110000   13.860000    4.400000
  Q     19.890000   13.390000    5.090000
  Q     18.220000   15.280000   17.100000
  Q     18.670000   15.750000   15.710000
  Q     18.630000   15.800000   16.550000
  Q     12.710000   20.230000    8.930000
  Q     11.470000   20.820000    8.120000
  Q     12.280000   20.790000    8.420000
  Q      9.000000    5.780000   11.900000
  Q      9.810000    5.590000   10.630000
  Q      9.110000    5.520000   11.110000
  Q     20.650000   12.400000   12.350000
  Q     20.040000   13.700000   11.800000
  Q     20.050000   12.930000   12.170000
  Q     12.210000    2.950000    9.110000
  Q     13.630000    3.630000    9.010000
  Q     12.900000    3.390000    9.360000
  Q     15.510000    8.630000   15.040000
  Q     14.220000    7.750000   14.970000
  Q     14.720000    8.400000   14.720000
  Q     11.750000    7.880000   -0.520000
  Q     12.190000    8.450000    0.930000
  Q     11.760000    7.970000    0.340000
  Q     14.600000    2.760000    4.690000
  Q     13.120000    2.960000    5.070000
  Q     13.970000    3.210000    5.030000
  Q     19.030000    7.140000    3.320000
  Q     18.640000    7.770000    4.510000
  Q     18.990000    7.770000    3.780000
  Q      5.010000   14.440000   11.930000
  Q      3.920000   14.890000   12.990000
  Q      4.690000   14.680000   12.680000
  Q     10.550000    2.500000   13.240000
  Q     10.880000    3.850000   12.800000
  Q     11.080000    3.050000   12.910000
  Q      0.470000   15.600000    9.130000
  Q      1.980000   15.740000    8.870000
  Q      1.220000   15.940000    9.230000
  Q     10.880000    5.630000   14.890000
  Q     10.960000    5.330000   16.380000
  Q     11.270000    5.390000   15.590000
  Q     17.660000   20.120000   11.910000
  Q     17.100000   18.930000   12.760000
  Q     17.420000   19.690000   12.630000
  Q      6.390000   20.400000   18.080000
  Q      7.430000   19.770000   17.090000
  Q      6.670000   19.880000   17.500000
  Q      4.850000    7.450000   17.280000
  Q      3.990000    8.430000   16.280000
  Q      4.430000    7.680000   16.550000
  Q      9.640000   21.000000   13.860000
  Q     10.870000   20.550000   14.400000
  Q     10.110000   20.430000   14.150000
  Q     14.780000   13.340000   12.940000
  Q     16.140000   13.480000   13.670000
  Q     15.300000   13.500000   13.600000
  Q      6.190000   14.770000    1.420000
  Q      4.770000   14.350000    1.620000
  Q      5.390000   14.940000    1.490000
  Q     11.690000   16.820000   15.820000
  Q     12.980000   16.040000   15.500000
  Q     12.330000   16.590000   15.320000
  Q     14.130000   21.210000   12.100000
  Q     13.890000   20.690000   13.530000
  Q     14.210000   20.670000   12.760000
  Q      4.880000    7.730000   19.630000
  Q      6.010000    6.880000   19.070000
  Q      5.460000    7.530000   19.060000
  Q      1.090000   14.180000    5.560000
  Q     -0.230000   13.950000    6.320000
  Q      0.600000   14.090000    6.260000
  Q     16.220000    4.780000   10.670000
  Q     14.830000    4.240000   10.920000
  Q     15.390000    4.830000   10.670000
  Q     13.810000   11.490000    4.730000
  Q     14.750000   11.020000    3.660000
  Q     14.270000   11.580000    4.050000
  Q      5.730000    7.120000   11.590000
  Q      5.600000    6.740000   13.070000
  Q      5.360000    6.740000   12.250000
  Q     10.150000   11.710000   20.060000
  Q     10.790000   12.410000   18.910000
  Q     10.660000   11.770000   19.400000
  Q      5.770000   11.660000   17.300000
  Q      4.620000   11.610000   18.450000
  Q      5.320000   11.890000   18.030000
  Q     21.080000   15.680000   11.520000
  Q     19.670000   16.120000   11.370000
  Q     20.270000   15.560000   11.420000
  Q     17.590000    7.820000   12.100000
  Q     18.720000    8.670000   11.480000
  Q     18.330000    7.960000   11.690000
  Q     14.870000    6.480000    3.390000
  Q     15.430000    7.090000    4.550000
  Q     14.910000    7.050000    3.970000
  Q      8.810000    8.620000   20.300000
  Q      8.810000    8.850000   18.770000
  Q      9.040000    8.470000   19.480000
  Q     12.220000   21.790000   15.860000
  Q     13.100000   20.480000   15.790000
  Q     12.610000   21.100000   15.470000
  Q     12.640000   19.410000    5.190000
  Q     13.670000   20.680000    5.500000
  Q     13.190000   20.080000    5.010000
  Q     16.510000   15.720000    3.810000
  Q     16.950000   16.910000    2.800000
  Q     17.050000   16.250000    3.400000
  Q     18.560000   12.740000   13.920000
  Q     17.450000   12.180000   14.930000
  Q     17.820000   12.380000   14.140000
  Q      6.040000   16.650000    6.540000
  Q      7.050000   17.780000    6.790000
  Q      6.360000   17.330000    6.960000
  Q      8.320000   14.980000   19.270000
  Q      7.010000   14.580000   18.540000
  Q      7.840000   14.650000   18.640000
  Q      2.360000    8.440000   11.640000
  Q      3.600000    8.110000   12.600000
  Q      2.920000    8.570000   12.290000
  Q     14.230000    5.040000   18.890000
  Q     14.370000    3.500000   18.950000
  Q     14.370000    4.250000   18.540000
  Q      2.820000   19.850000   10.940000
  Q      4.200000   19.110000   10.490000
  Q      3.640000   19.570000   11.010000
  Q     11.010000    6.370000    8.880000
  Q     11.950000    5.220000    9.510000
  Q     11.430000    5.910000    9.520000
  Q     10.370000    6.010000    6.670000
  Q      9.360000    7.020000    7.140000
  Q     10.100000    6.640000    7.170000
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  Q     20.000000   15.180000    9.360000
  Q     20.340000   14.920000    8.630000
  Q     20.300000    9.910000   14.110000
  Q     19.010000   10.660000   14.330000
  Q     19.490000    9.990000   14.200000
  Q      4.980000   18.130000    3.160000
  Q      4.920000   16.660000    2.460000
  Q      4.670000   17.330000    2.980000
  Q      3.800000   12.080000    2.550000
  Q      3.310000   12.770000    1.270000
  Q      3.730000   12.720000    2.000000
  Q     12.160000   17.380000    5.820000
  Q     10.760000   17.950000    6.450000
  Q     11.570000   17.980000    6.100000
  Q      1.610000    8.670000    9.200000
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  Q      1.670000    9.280000    8.640000
  Q      9.090000   17.990000    5.230000
  Q      9.160000   19.300000    6.090000
  Q      8.880000   18.510000    5.880000
  Q      9.600000    2.800000    8.280000
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  Q      3.110000   10.310000   17.100000
  Q      3.670000   10.690000   15.730000
  Q      3.280000   10.190000   16.260000
  Q     13.740000   17.920000   14.640000
  Q     14.720000   18.960000   13.910000
  Q     14.500000   18.310000   14.450000
  Q      1.040000   11.520000   14.170000
  Q      1.070000   10.740000   15.400000
  Q      0.870000   11.400000   14.950000
  Q     17.630000    3.310000   11.520000
  Q     18.540000    4.450000   10.930000
  Q     17.820000    4.110000   11.250000
  Q     10.060000   10.280000   17.830000
  Q      9.960000    9.670000   16.330000
  Q      9.730000    9.800000   17.160000
  Q      8.830000   17.440000    2.610000
  Q      8.080000   16.620000    3.790000
  Q      8.700000   17.100000    3.400000
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  Q      5.390000   20.260000    3.100000
  Q      6.820000   19.560000    3.270000
  Q      6.000000   19.720000    3.420000
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  Q     10.350000   13.010000    1.130000
  Q     11.010000   13.540000    1.110000
  Q      1.270000    8.850000   13.760000
  Q     -0.220000    8.240000   13.530000
  Q      0.410000    8.810000   13.840000
  Q      9.850000   20.840000   11.000000
  Q      9.920000   19.770000   12.110000
  Q      9.970000   20.060000   11.310000
  Q     16.620000   11.420000   19.670000
  Q     15.440000   12.460000   19.100000
  Q     15.970000   12.010000   19.700000
  Q      2.020000   13.100000    7.770000
  Q      1.950000   11.840000    8.560000
  Q      2.340000   12.470000    8.180000
  Q     14.060000    7.980000   17.740000
  Q     14.640000    9.310000   18.080000
  Q     14.490000    8.530000   18.240000
  Q      9.410000   19.000000   17.070000
  Q      9.470000   19.910000   15.910000
  Q      9.330000   19.740000   16.690000
  Q      2.630000   17.280000   16.760000
  Q      3.270000   18.360000   15.870000
  Q      2.730000   17.720000   16.050000
  Q     11.210000    4.680000   19.870000
  Q     12.610000    4.960000   20.690000
  Q     11.840000    4.560000   20.460000
  Q      8.700000   21.580000    7.940000
  Q      9.220000   20.150000    8.080000
  Q      9.300000   20.940000    7.850000
  Q      7.000000    8.820000   10.790000
  Q      5.990000    9.660000   11.660000
  Q      6.630000    9.100000   11.500000
  Q     15.110000   15.040000    7.450000
  Q     13.940000   15.140000    8.500000
  Q     14.430000   14.800000    7.880000
  Q      6.070000   16.260000   12.340000
  Q      7.520000   16.410000   11.720000
  Q      6.680000   16.550000   11.810000
  Q     11.730000   16.530000   13.420000
  Q     12.470000   16.730000   12.070000
  Q     11.860000   16.870000   12.640000
  Q     16.970000   13.570000   17.550000
  Q     16.800000   14.530000   18.770000
  Q     16.780000   14.300000   17.970000
  Q     14.820000   14.610000   15.030000
  Q     14.990000   15.130000   16.450000
  Q     14.540000   14.840000   15.780000
  Q     17.310000   10.640000    3.400000
  Q     17.620000   11.860000    4.310000
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  Q      2.980000   15.920000   18.770000
  Q      3.970000   15.870000   17.680000
  Q      3.490000   16.270000   18.200000
  Q     20.950000   12.680000   15.130000
  Q     20.000000   13.970000   15.490000
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  Q     11.940000    1.620000   17.110000
  Q     10.470000    1.440000   16.780000
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  Q     18.170000   15.630000   13.660000
  Q     19.590000   15.320000   13.230000
  Q     18.980000   15.400000   13.790000
  Q     13.360000   13.760000   17.900000
  Q     12.780000   13.470000   19.350000
  Q     13.280000   13.350000   18.650000
  Q      5.640000   16.300000    4.180000
  Q      6.470000   15.000000    4.140000
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  Q      9.650000    5.900000   18.390000
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  Q      5.120000   19.670000    5.340000
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  Q      2.250000   11.080000    5.720000
  Q      4.600000   11.620000   12.910000
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  Q     16.840000    6.800000   15.650000
  Q     17.140000    5.860000   16.840000
  Q     16.800000    6.050000   16.080000
  Q     14.850000    6.250000   20.990000
  Q     13.650000    6.980000   20.350000
  Q     14.060000    6.310000   20.690000
  Q     16.470000   15.830000   10.170000
  Q     17.220000   14.450000   10.130000
  Q     16.690000   15.040000   10.420000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.857912   23.848344   20.824782
   1 H     1.0000    0     1.008   18.991748   25.511303   21.164933
   2 H     1.0000    0     1.008   16.100467   24.264084   21.637364
   3 C     6.0000    0    12.011   19.331898   21.694056   21.920823
   4 H     1.0000    0     1.008   19.464179   22.090899   23.886138
   5 H     1.0000    0     1.008   18.368138   19.898816   21.731851
   6 C     6.0000    0    12.011   22.090899   21.335008   21.108241
   7 H     1.0000    0     1.008   23.224734   22.449946   22.525536
   8 H     1.0000    0     1.008   22.487741   22.317666   19.256309
   9 C     6.0000    0    12.011   23.073556   18.651597   21.127138
  10 H     1.0000    0     1.008   25.114460   18.576008   20.824782
  11 H     1.0000    0     1.008   22.109796   17.536659   19.766535
  12 O     8.0000    0    15.999   22.601125   17.593350   23.697166
  13 H     1.0000    0     1.008   23.054659   15.684727   23.621577
  14 O     8.0000    0    15.999   17.574453   23.527090   18.065782
  15 H     1.0000    0     1.008   16.667385   24.944385   17.328789
  16 O     8.0000    0    15.999   13.908384   25.265638   13.813898
  17 H     1.0000    0     1.008   12.963521   26.380577   15.023323
  18 H     1.0000    0     1.008   13.076905   25.152255   12.169836
  19 O     8.0000    0    15.999   19.974405   21.939720   14.002871
  20 H     1.0000    0     1.008   19.445282   22.053104   15.741419
  21 H     1.0000    0     1.008   20.087789   23.659371   13.284775
  22 O     8.0000    0    15.999   17.895706   29.952159   16.610693
  23 H     1.0000    0     1.008   17.933501   29.441933   14.872145
  24 H     1.0000    0     1.008   16.894152   31.501735   16.648487
  25 O     8.0000    0    15.999   30.575769   18.897261   18.027987
  26 H     1.0000    0     1.008   29.385241   20.201172   17.895706
  27 H     1.0000    0     1.008   31.634015   19.331898   19.426385
  28 O     8.0000    0    15.999   13.246980   19.861022   15.268987
  29 H     1.0000    0     1.008   14.588686   18.708289   15.609138
  30 H     1.0000    0     1.008   14.191843   21.372803   15.420165
  31 O     8.0000    0    15.999   33.032413   18.349241   13.001316
  32 H     1.0000    0     1.008   32.276522   18.783878   14.475302
  33 H     1.0000    0     1.008   34.789858   18.103576   13.341467
  34 O     8.0000    0    15.999   29.630906   14.078460   16.232747
  35 H     1.0000    0     1.008   29.895467   15.665830   17.007535
  36 H     1.0000    0     1.008   29.347447   12.963521   17.744528
  37 O     8.0000    0    15.999   16.043775   34.676475   17.347686
  38 H     1.0000    0     1.008   16.667385   35.659132   18.727186
  39 H     1.0000    0     1.008   14.229638   34.959933   17.650042
  40 O     8.0000    0    15.999   24.868796   20.371248   12.094247
  41 H     1.0000    0     1.008   23.357015   21.146035   12.585576
  42 H     1.0000    0     1.008   24.490851   18.651597   11.886377
  43 O     8.0000    0    15.999   23.470399   30.708050   18.424830
  44 H     1.0000    0     1.008   21.675159   30.613563   18.141371
  45 H     1.0000    0     1.008   23.942830   32.503290   18.557111
  46 O     8.0000    0    15.999   29.800981   14.475302   23.262529
  47 H     1.0000    0     1.008   29.045091   15.268987   24.717618
  48 H     1.0000    0     1.008   29.177372   15.231193   21.750748
  49 O     8.0000    0    15.999   27.193159   22.185385   16.440617
  50 H     1.0000    0     1.008   26.928597   21.183830   14.853247
  51 H     1.0000    0     1.008   27.306543   23.980625   15.968186
  52 O     8.0000    0    15.999   25.719173   21.901926   27.495515
  53 H     1.0000    0     1.008   27.060878   23.205837   27.363234
  54 H     1.0000    0     1.008   25.945940   20.749193   26.210501
  55 O     8.0000    0    15.999   11.716302   28.062433   17.555556
  56 H     1.0000    0     1.008   11.546227   29.782084   18.349241
  57 H     1.0000    0     1.008   10.412391   26.853008   17.820117
  58 O     8.0000    0    15.999   17.555556   30.216721   22.166488
  59 H     1.0000    0     1.008   17.461069   30.008851   20.257864
  60 H     1.0000    0     1.008   19.199618   30.953714   22.544433
  61 O     8.0000    0    15.999   33.410358   24.717618   16.554001
  62 H     1.0000    0     1.008   31.993063   23.659371   17.026432
  63 H     1.0000    0     1.008   34.922139   23.697166   16.251645
  64 O     8.0000    0    15.999   16.213850   16.591795   25.756967
  65 H     1.0000    0     1.008   15.080015   16.818563   24.301878
  66 H     1.0000    0     1.008   17.328789   18.160268   25.908145
  67 O     8.0000    0    15.999   19.029542   19.086234    9.410836
  68 H     1.0000    0     1.008   20.068892   19.369693   10.922617
  69 H     1.0000    0     1.008   20.087789   18.198063    8.239206
  70 O     8.0000    0    15.999   12.037555   24.396364    8.711637
  71 H     1.0000    0     1.008   13.549336   23.564885    8.163617
  72 H     1.0000    0     1.008   10.620261   23.394810    8.144720
  73 O     8.0000    0    15.999   13.190288   17.914604    9.939959
  74 H     1.0000    0     1.008   14.399713   19.331898    9.958857
  75 H     1.0000    0     1.008   12.680062   18.141371   11.602918
  76 O     8.0000    0    15.999   26.229399   26.985289   21.561775
  77 H     1.0000    0     1.008   25.057769   28.062433   20.635809
  78 H     1.0000    0     1.008   27.911255   27.533310   21.089344
  79 O     8.0000    0    15.999   23.451501   11.848583   23.867241
  80 H     1.0000    0     1.008   24.131803   11.565124   22.147590
  81 H     1.0000    0     1.008   24.736515   11.319460   25.057769
  82 O     8.0000    0    15.999   14.172946   14.588686   17.933501
  83 H     1.0000    0     1.008   15.174501   13.209186   18.632700
  84 H     1.0000    0     1.008   13.001316   13.719412   16.875254
  85 O     8.0000    0    15.999   18.519316   26.871906   12.169836
  86 H     1.0000    0     1.008   16.950843   26.021529   12.547782
  87 H     1.0000    0     1.008   18.689391   27.060878   10.374596
  88 O     8.0000    0    15.999   33.769406   20.654707   21.958618
  89 H     1.0000    0     1.008   32.730057   21.316111   23.319220
  90 H     1.0000    0     1.008   34.770961   22.128693   21.712953
  91 O     8.0000    0    15.999    8.825021   17.498864   16.138261
  92 H     1.0000    0     1.008    7.199857   18.273652   16.346131
  93 H     1.0000    0     1.008    9.996651   18.746083   16.761871
  94 O     8.0000    0    15.999   19.955508   19.161823   27.703385
  95 H     1.0000    0     1.008   21.146035   18.953953   26.286091
  96 H     1.0000    0     1.008   20.465734   20.786987   28.383687
  97 O     8.0000    0    15.999   18.368138   11.848583   25.397919
  98 H     1.0000    0     1.008   18.027987   13.549336   26.021529
  99 H     1.0000    0     1.008   20.068892   12.056453   24.566440
 100 Q     0.6645    0     0.000   36.112666   24.831001   10.110035
 101 Q     0.6645    0     0.000   38.002393   26.191604    8.314795
 102 Q    -1.3290    0     0.000   37.586653   25.303433    9.618706
 103 Q     0.6645    0     0.000   34.430810   28.875015   32.314317
 104 Q     0.6645    0     0.000   35.281187   29.763187   29.687598
 105 Q    -1.3290    0     0.000   35.205598   29.857673   31.274968
 106 Q     0.6645    0     0.000   24.018419   38.229160   16.875254
 107 Q     0.6645    0     0.000   21.675159   39.344098   15.344576
 108 Q    -1.3290    0     0.000   23.205837   39.287406   15.911494
 109 Q     0.6645    0     0.000   17.007535   10.922617   22.487741
 110 Q     0.6645    0     0.000   18.538213   10.563569   20.087789
 111 Q    -1.3290    0     0.000   17.215405   10.431288   20.994857
 112 Q     0.6645    0     0.000   39.022845   23.432604   23.338118
 113 Q     0.6645    0     0.000   37.870112   25.889248   22.298768
 114 Q    -1.3290    0     0.000   37.889009   24.434159   22.997967
 115 Q     0.6645    0     0.000   23.073556    5.574692   17.215405
 116 Q     0.6645    0     0.000   25.756967    6.859706   17.026432
 117 Q    -1.3290    0     0.000   24.377467    6.406172   17.687837
 118 Q     0.6645    0     0.000   29.309652   16.308337   28.421481
 119 Q     0.6645    0     0.000   26.871906   14.645378   28.289200
 120 Q    -1.3290    0     0.000   27.816769   15.873700   27.816769
 121 Q     0.6645    0     0.000   22.204282   14.891042   -0.982658
 122 Q     0.6645    0     0.000   23.035762   15.968186    1.757445
 123 Q    -1.3290    0     0.000   22.223179   15.061117    0.642507
 124 Q     0.6645    0     0.000   27.590002    5.215644    8.862816
 125 Q     0.6645    0     0.000   24.793207    5.593589    9.580911
 126 Q    -1.3290    0     0.000   26.399474    6.066021    9.505322
 127 Q     0.6645    0     0.000   35.961488   13.492645    6.273891
 128 Q     0.6645    0     0.000   35.224495   14.683172    8.522665
 129 Q    -1.3290    0     0.000   35.885899   14.683172    7.143165
 130 Q     0.6645    0     0.000    9.467528   27.287645   22.544433
 131 Q     0.6645    0     0.000    7.407726   28.138022   24.547542
 132 Q    -1.3290    0     0.000    8.862816   27.741180   23.961727
 133 Q     0.6645    0     0.000   19.936611    4.724315   25.019974
 134 Q     0.6645    0     0.000   20.560220    7.275446   24.188495
 135 Q    -1.3290    0     0.000   20.938166    5.763665   24.396364
 136 Q     0.6645    0     0.000    0.888171   29.479728   17.253200
 137 Q     0.6645    0     0.000    3.741658   29.744289   16.761871
 138 Q    -1.3290    0     0.000    2.305466   30.122235   17.442172
 139 Q     0.6645    0     0.000   20.560220   10.639158   28.138022
 140 Q     0.6645    0     0.000   20.711398   10.072240   30.953714
 141 Q    -1.3290    0     0.000   21.297214   10.185624   29.460830
 142 Q     0.6645    0     0.000   33.372564   38.021290   22.506638
 143 Q     0.6645    0     0.000   32.314317   35.772516   24.112905
 144 Q    -1.3290    0     0.000   32.919029   37.208708   23.867241
 145 Q     0.6645    0     0.000   12.075350   38.550413   34.166249
 146 Q     0.6645    0     0.000   14.040665   37.359886   32.295420
 147 Q    -1.3290    0     0.000   12.604473   37.567756   33.070207
 148 Q     0.6645    0     0.000    9.165172   14.078460   32.654468
 149 Q     0.6645    0     0.000    7.540007   15.930391   30.764741
 150 Q    -1.3290    0     0.000    8.371487   14.513097   31.274968
 151 Q     0.6645    0     0.000   18.216960   39.684249   26.191604
 152 Q     0.6645    0     0.000   20.541323   38.833872   27.212056
 153 Q    -1.3290    0     0.000   19.105131   38.607105   26.739625
 154 Q     0.6645    0     0.000   27.930152   25.208947   24.453056
 155 Q     0.6645    0     0.000   30.500180   25.473508   25.832556
 156 Q    -1.3290    0     0.000   28.912810   25.511303   25.700275
 157 Q     0.6645    0     0.000   11.697405   27.911255    2.683411
 158 Q     0.6645    0     0.000    9.013994   27.117570    3.061356
 159 Q    -1.3290    0     0.000   10.185624   28.232508    2.815692
 160 Q     0.6645    0     0.000   22.090899   31.785194   29.895467
 161 Q     0.6645    0     0.000   24.528645   30.311207   29.290755
 162 Q    -1.3290    0     0.000   23.300323   31.350557   28.950604
 163 Q     0.6645    0     0.000   26.701830   40.081091   22.865686
 164 Q     0.6645    0     0.000   26.248296   39.098434   25.567995
 165 Q    -1.3290    0     0.000   26.853008   39.060639   24.112905
 166 Q     0.6645    0     0.000    9.221864   14.607583   37.095324
 167 Q     0.6645    0     0.000   11.357254   13.001316   36.037077
 168 Q    -1.3290    0     0.000   10.317905   14.229638   36.018180
 169 Q     0.6645    0     0.000    2.059801   26.796317   10.506877
 170 Q     0.6645    0     0.000   -0.434637   26.361680   11.943069
 171 Q    -1.3290    0     0.000    1.133836   26.626241   11.829686
 172 Q     0.6645    0     0.000   30.651358    9.032891   20.163378
 173 Q     0.6645    0     0.000   28.024639    8.012439   20.635809
 174 Q    -1.3290    0     0.000   29.082885    9.127377   20.163378
 175 Q     0.6645    0     0.000   26.097118   21.712953    8.938405
 176 Q     0.6645    0     0.000   27.873460   20.824782    6.916398
 177 Q    -1.3290    0     0.000   26.966392   21.883029    7.653391
 178 Q     0.6645    0     0.000   10.828131   13.454850   21.901926
 179 Q     0.6645    0     0.000   10.582466   12.736754   24.698721
 180 Q    -1.3290    0     0.000   10.128932   12.736754   23.149145
 181 Q     0.6645    0     0.000   19.180720   22.128693   37.907906
 182 Q     0.6645    0     0.000   20.390145   23.451501   35.734721
 183 Q    -1.3290    0     0.000   20.144481   22.242077   36.660687
 184 Q     0.6645    0     0.000   10.903720   22.034207   32.692262
 185 Q     0.6645    0     0.000    8.730535   21.939720   34.865447
 186 Q    -1.3290    0     0.000   10.053343   22.468844   34.071762
 187 Q     0.6645    0     0.000   39.835427   29.630906   21.769645
 188 Q     0.6645    0     0.000   37.170913   30.462385   21.486186
 189 Q    -1.3290    0     0.000   38.304749   29.404139   21.580672
 190 Q     0.6645    0     0.000   33.240283   14.777658   22.865686
 191 Q     0.6645    0     0.000   35.375673   16.383926   21.694056
 192 Q    -1.3290    0     0.000   34.638680   15.042220   22.090899
 193 Q     0.6645    0     0.000   28.100228   12.245425    6.406172
 194 Q     0.6645    0     0.000   29.158474   13.398158    8.598254
 195 Q    -1.3290    0     0.000   28.175817   13.322569    7.502213
 196 Q     0.6645    0     0.000   16.648487   16.289439   38.361441
 197 Q     0.6645    0     0.000   16.648487   16.724076   35.470160
 198 Q    -1.3290    0     0.000   17.083124   16.005980   36.811865
 199 Q     0.6645    0     0.000   23.092453   41.177132   29.971056
 200 Q     0.6645    0     0.000   24.755412   38.701591   29.838776
 201 Q    -1.3290    0     0.000   23.829447   39.873221   29.234063
 202 Q     0.6645    0     0.000   23.886138   36.679584    9.807679
 203 Q     0.6645    0     0.000   25.832556   39.079536   10.393494
 204 Q    -1.3290    0     0.000   24.925488   37.945701    9.467528
 205 Q     0.6645    0     0.000   31.199378   29.706495    7.199857
 206 Q     0.6645    0     0.000   32.030858   31.955269    5.291233
 207 Q    -1.3290    0     0.000   32.219831   30.708050    6.425069
 208 Q     0.6645    0     0.000   35.073317   24.075111   26.304988
 209 Q     0.6645    0     0.000   32.975721   23.016864   28.213611
 210 Q    -1.3290    0     0.000   33.674920   23.394810   26.720728
 211 Q     0.6645    0     0.000   11.413946   31.463940   12.358809
 212 Q     0.6645    0     0.000   13.322569   33.599331   12.831240
 213 Q    -1.3290    0     0.000   12.018658   32.748954   13.152494
 214 Q     0.6645    0     0.000   15.722521   28.308097   36.415023
 215 Q     0.6645    0     0.000   13.246980   27.552207   35.035523
 216 Q    -1.3290    0     0.000   14.815453   27.684488   35.224495
 217 Q     0.6645    0     0.000    4.459754   15.949289   21.996412
 218 Q     0.6645    0     0.000    6.803014   15.325679   23.810549
 219 Q    -1.3290    0     0.000    5.518000   16.194953   23.224734
 220 Q     0.6645    0     0.000   26.890803    9.524220   35.696927
 221 Q     0.6645    0     0.000   27.155365    6.614041   35.810310
 222 Q    -1.3290    0     0.000   27.155365    8.031336   35.035523
 223 Q     0.6645    0     0.000    5.329028   37.511064   20.673604
 224 Q     0.6645    0     0.000    7.936850   36.112666   19.823227
 225 Q    -1.3290    0     0.000    6.878603   36.981940   20.805885
 226 Q     0.6645    0     0.000   20.805885   12.037555   16.780768
 227 Q     0.6645    0     0.000   22.582227    9.864370   17.971296
 228 Q    -1.3290    0     0.000   21.599570   11.168281   17.990193
 229 Q     0.6645    0     0.000   19.596460   11.357254   12.604473
 230 Q     0.6645    0     0.000   17.687837   13.265877   13.492645
 231 Q    -1.3290    0     0.000   19.086234   12.547782   13.549336
 232 Q     0.6645    0     0.000   38.437030   26.777419   15.514652
 233 Q     0.6645    0     0.000   37.794523   28.686043   17.687837
 234 Q    -1.3290    0     0.000   38.437030   28.194714   16.308337
 235 Q     0.6645    0     0.000   38.361441   18.727186   26.664036
 236 Q     0.6645    0     0.000   35.923694   20.144481   27.079775
 237 Q    -1.3290    0     0.000   36.830762   18.878364   26.834111
 238 Q     0.6645    0     0.000    9.410836   34.260735    5.971535
 239 Q     0.6645    0     0.000    9.297453   31.482837    4.648726
 240 Q    -1.3290    0     0.000    8.825021   32.748954    5.631384
 241 Q     0.6645    0     0.000    7.180959   22.827892    4.818802
 242 Q     0.6645    0     0.000    6.254994   24.131803    2.399952
 243 Q    -1.3290    0     0.000    7.048678   24.037316    3.779452
 244 Q     0.6645    0     0.000   22.979070   32.843440   10.998206
 245 Q     0.6645    0     0.000   20.333453   33.920584   12.188734
 246 Q    -1.3290    0     0.000   21.864131   33.977276   11.527329
 247 Q     0.6645    0     0.000    3.042459   16.383926   17.385480
 248 Q     0.6645    0     0.000    2.834589   17.423275   14.739864
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 493 Q     0.6645    0     0.000   39.155125   16.081569   13.190288
 494 Q     0.6645    0     0.000   37.303194   15.609138   15.287884
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 496 Q     0.6645    0     0.000    7.029781   11.999761   13.568234
 497 Q     0.6645    0     0.000    8.352590   14.437508   14.380816
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 499 Q     0.6645    0     0.000   14.607583   14.891042   11.149384
 500 Q     0.6645    0     0.000   13.058008   12.226528   11.716302
 501 Q    -1.3290    0     0.000   14.343021   13.360364   11.735199
 502 Q     0.6645    0     0.000   16.686282   28.156919    4.667624
 503 Q     0.6645    0     0.000   15.722521   25.322330    4.478651
 504 Q    -1.3290    0     0.000   15.722521   26.947495    4.195192
 505 Q     0.6645    0     0.000   26.834111   10.903720   31.199378
 506 Q     0.6645    0     0.000   24.207392   11.640713   30.670255
 507 Q    -1.3290    0     0.000   25.681378   11.961966   31.104892
 508 Q     0.6645    0     0.000   33.315872   13.624925   15.741419
 509 Q     0.6645    0     0.000   35.054420   13.284775   18.103576
 510 Q    -1.3290    0     0.000   34.657577   13.265877   16.497309
 511 Q     0.6645    0     0.000   31.615118   25.851454   10.809233
 512 Q     0.6645    0     0.000   32.937927   23.621577   12.453295
 513 Q    -1.3290    0     0.000   32.446598   24.434159   11.092692
 514 Q     0.6645    0     0.000   28.950604   10.733644   27.438823
 515 Q     0.6645    0     0.000   28.345892   10.941514   24.604234
 516 Q    -1.3290    0     0.000   28.081330   10.487980   26.116015
 517 Q     0.6645    0     0.000   31.690707    4.894391   31.596221
 518 Q     0.6645    0     0.000   34.638680    4.516445   32.446598
 519 Q    -1.3290    0     0.000   33.013516    4.573137   32.559981
 520 Q     0.6645    0     0.000    8.711637   29.101782   14.872145
 521 Q     0.6645    0     0.000    6.708528   30.802536   13.549336
 522 Q    -1.3290    0     0.000    7.218754   29.725392   14.569788
 523 Q     0.6645    0     0.000    9.467528   27.325440   30.821433
 524 Q     0.6645    0     0.000    8.825021   25.303433   32.994618
 525 Q    -1.3290    0     0.000    8.541562   26.493960   31.917474
 526 Q     0.6645    0     0.000   20.786987   25.756967   30.537974
 527 Q     0.6645    0     0.000   22.582227   24.490851   28.553762
 528 Q    -1.3290    0     0.000   21.146035   24.944385   29.177372
 529 Q     0.6645    0     0.000   12.358809   16.931946    6.368377
 530 Q     0.6645    0     0.000   11.357254   18.141371    4.025117
 531 Q    -1.3290    0     0.000   12.339912   17.215405    4.856596
 532 Q     0.6645    0     0.000    5.234541   25.435714   22.128693
 533 Q     0.6645    0     0.000    3.080254   26.380577   23.810549
 534 Q    -1.3290    0     0.000    4.100706   25.322330   23.224734
 535 Q     0.6645    0     0.000   15.268987    5.140055   12.774549
 536 Q     0.6645    0     0.000   14.059562    7.294343   14.418610
 537 Q    -1.3290    0     0.000   15.098912    6.651836   13.360364
 538 Q     0.6645    0     0.000   21.221624   26.796317   40.024400
 539 Q     0.6645    0     0.000   23.073556   28.818324   39.003947
 540 Q    -1.3290    0     0.000   22.128693   27.533310   38.928358
 541 Q     0.6645    0     0.000   10.128932   36.660687   30.481283
 542 Q     0.6645    0     0.000    9.637603   36.603995   27.703385
 543 Q    -1.3290    0     0.000    9.259658   36.868557   29.177372
 544 Q     0.6645    0     0.000   18.009090    7.710083   11.508432
 545 Q     0.6645    0     0.000   20.314556    6.519555   10.922617
 546 Q    -1.3290    0     0.000   19.445282    7.747877   10.960412
 547 Q     0.6645    0     0.000   11.659610    1.152733   26.248296
 548 Q     0.6645    0     0.000   12.642268   -1.360603   26.796317
 549 Q    -1.3290    0     0.000   12.604473    0.151178   26.966392
 550 Q     0.6645    0     0.000    3.647171   32.711159   10.110035
 551 Q     0.6645    0     0.000    6.179404   32.786748    8.503768
 552 Q    -1.3290    0     0.000    5.253439   32.522187    9.845473
 553 Q     0.6645    0     0.000   26.796317   33.089105    5.877048
 554 Q     0.6645    0     0.000   24.415262   33.108002    4.195192
 555 Q    -1.3290    0     0.000   25.700275   32.408803    4.988877
 556 Q     0.6645    0     0.000   38.720488   10.941514   20.087789
 557 Q     0.6645    0     0.000   38.796078    8.182514   21.089344
 558 Q    -1.3290    0     0.000   38.248057    9.410836   20.182275
 559 Q     0.6645    0     0.000   27.249851    6.689631   13.265877
 560 Q     0.6645    0     0.000   29.593111    7.653391   14.872145
 561 Q    -1.3290    0     0.000   28.421481    6.670733   14.437508
 562 Q     0.6645    0     0.000   15.590241   20.692501    4.894391
 563 Q     0.6645    0     0.000   17.555556   20.862577    6.916398
 564 Q    -1.3290    0     0.000   16.327234   21.448392    6.047124
 565 Q     0.6645    0     0.000   29.668700    3.817247   16.818563
 566 Q     0.6645    0     0.000   30.386796    2.740103   19.275207
 567 Q    -1.3290    0     0.000   30.443488    2.815692   17.725631
 568 Q     0.6645    0     0.000   31.501735   30.292310   23.281426
 569 Q     0.6645    0     0.000   30.367899   31.936372   25.416817
 570 Q    -1.3290    0     0.000   31.501735   31.369454   24.490851
 571 Q     0.6645    0     0.000   11.697405   28.081330   26.701830
 572 Q     0.6645    0     0.000   13.965076   28.515967   28.270303
 573 Q    -1.3290    0     0.000   12.472192   28.364789   28.043536
 574 Q     0.6645    0     0.000   28.119125   25.416817    8.201411
 575 Q     0.6645    0     0.000   27.363234   28.119125    8.333692
 576 Q    -1.3290    0     0.000   28.326995   26.985289    7.993542
 577 Q     0.6645    0     0.000   22.279871   14.588686   12.226528
 578 Q     0.6645    0     0.000   25.076666   14.418610   12.358809
 579 Q    -1.3290    0     0.000   23.697166   15.023323   11.886377
 580 Q     0.6645    0     0.000   17.990193   27.306543   27.627796
 581 Q     0.6645    0     0.000   17.536659   29.290755   25.549097
 582 Q    -1.3290    0     0.000   17.593350   28.761632   27.079775
 583 Q     0.6645    0     0.000   11.621816   34.600886   24.434159
 584 Q     0.6645    0     0.000    9.637603   36.471714   23.583782
 585 Q    -1.3290    0     0.000   10.771439   35.942591   24.528645
 586 Q     0.6645    0     0.000   19.842124   30.065543    6.273891
 587 Q     0.6645    0     0.000   20.541323   27.552207    5.064466
 588 Q    -1.3290    0     0.000   20.220070   28.553762    6.273891
 589 Q     0.6645    0     0.000   34.185146   17.479967   35.640235
 590 Q     0.6645    0     0.000   35.413468   20.068892   35.715824
 591 Q    -1.3290    0     0.000   34.241838   19.048439   35.980386
 592 Q     0.6645    0     0.000   10.790336   33.693817   16.610693
 593 Q     0.6645    0     0.000   10.733644   33.221385   19.709844
 594 Q    -1.3290    0     0.000   10.469083   33.977276   18.235857
 595 Q     0.6645    0     0.000   27.079775    6.954192   25.057769
 596 Q     0.6645    0     0.000   24.849899    5.801459   24.131803
 597 Q    -1.3290    0     0.000   26.323885    6.254994   24.018419
 598 Q     0.6645    0     0.000    6.765220   24.169597   26.701830
 599 Q     0.6645    0     0.000    8.957302   23.980625   28.421481
 600 Q    -1.3290    0     0.000    7.861261   23.394810   27.457721
 601 Q     0.6645    0     0.000   28.780529   32.616673   30.670255
 602 Q     0.6645    0     0.000   31.445043   32.106447   31.067098
 603 Q    -1.3290    0     0.000   29.933262   32.049755   31.501735
 604 Q     0.6645    0     0.000   33.693817   17.215405   28.440378
 605 Q     0.6645    0     0.000   33.202488   16.478412   31.067098
 606 Q    -1.3290    0     0.000   32.805646   16.705179   29.536419
 607 Q     0.6645    0     0.000   30.216721   14.626480   36.585098
 608 Q     0.6645    0     0.000   31.993063   12.150939   37.322091
 609 Q    -1.3290    0     0.000   31.293865   13.700514   37.397680
 610 Q     0.6645    0     0.000    7.199857   20.768090    8.976199
 611 Q     0.6645    0     0.000    9.958857   19.709844    9.127377
 612 Q    -1.3290    0     0.000    8.711637   20.560220    8.465973
 613 Q     0.6645    0     0.000    1.001555   19.672049   23.451501
 614 Q     0.6645    0     0.000    2.229877   22.185385   22.752303
 615 Q    -1.3290    0     0.000    1.039349   21.202727   23.016864
 616 Q     0.6645    0     0.000   29.838776    3.458199   23.281426
 617 Q     0.6645    0     0.000   32.276522    2.078699   23.905036
 618 Q    -1.3290    0     0.000   31.237173    2.910178   22.979070
 619 Q     0.6645    0     0.000   20.409042    2.891281   21.146035
 620 Q     0.6645    0     0.000   19.501974    2.040904   18.538213
 621 Q    -1.3290    0     0.000   19.558665    2.022007   20.144481
 622 Q     0.6645    0     0.000   31.822988   12.850138   29.574214
 623 Q     0.6645    0     0.000   32.389906   11.073795   31.822988
 624 Q    -1.3290    0     0.000   31.747399   11.432843   30.386796
 625 Q     0.6645    0     0.000   28.062433   11.810788   39.665352
 626 Q     0.6645    0     0.000   25.794762   13.190288   38.455927
 627 Q    -1.3290    0     0.000   26.569549   11.924172   39.098434
 628 Q     0.6645    0     0.000   31.123789   29.914365   19.218515
 629 Q     0.6645    0     0.000   32.541084   27.306543   19.142926
 630 Q    -1.3290    0     0.000   31.539529   28.421481   19.690946

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.080185169311     0.00000000     0.00000000
 H      1   2   0     1.047950380505   104.68696882     0.00000000
 C      1   2   3     1.498132170404   105.43897250   235.32787118
 H      4   1   2     1.063296760082   105.22770861    62.43641934
 H      4   1   2     1.082866566111   112.74416391   178.87091514
 C      4   1   2     1.533818763740   118.77143459   307.06312695
 H      7   4   1     1.127208942477   104.79146826    90.91641050
 H      7   4   1     1.129114697451   111.30357585   339.41297557
 C      7   4   1     1.512249979335   116.21705600   209.63874474
 H     10   7   4     1.092520022700   111.92105362   189.16889360
 H     10   7   4     1.061414151027   110.62481542    65.06693389
 O     10   7   4     1.491878011099   107.51011653   305.88496490
 H     13  10   7     1.038893642295   106.92472550   172.46268365
 O      1   2   3     1.477497884939   108.34829537   117.17563399
 H     15   1   2     0.972111104761   110.96492081   296.83038004
 O     16  15   1     2.370675009359   132.39091129   211.45113182
 H     17  16  15     1.003842617147    81.29678913   138.36383756
 H     17  16  15     0.976780425684   166.36836032   314.88332393
 O     15   1   2     2.634577765032   142.57516932    77.78789063
 H     20  15   1     0.963535157636    20.09333633    32.86997225
 H     20  15   1     0.987977732543    92.83633622   247.87256490
 O     16  15   1     2.754886567538   132.92019951    69.27612490
 H     23  16  15     0.959009906101    82.32377892   110.00862610
 H     23  16  15     0.976575649911   132.59604385   214.04628547
 O     11  10   7     3.251368942461   160.63392287   288.70815108
 H     26  11  10     0.936963179639    58.32218377    48.96433072
 H     26  11  10     0.956085770211   100.42137155   151.34882290
 O     17  16  15     2.982448658401    78.51831107    25.86567702
 H     29  17  16     0.953205119583   125.10064058   312.17578871
 H     29  17  16     0.946784030284    31.74109681   345.99210882
 O     26  11  10     2.974844533753   142.21807842   331.84510651
 H     32  26  11     0.906256034463     9.17211761    95.53246122
 H     32  26  11     0.956138065344   105.66263994   198.81615998
 O     26  11  10     2.766767066451    86.98917517   277.82124081
 H     35  26  11     0.945145491446     5.82390575   314.94484752
 H     35  26  11     1.005286028949   107.13574838   302.31067589
 O     25  23  16     1.778145100941   159.21687661   135.91769011
 H     38  25  23     0.955091618642   125.87371648   335.95539048
 H     38  25  23     0.984733466477   115.11543882   214.90455620
 O     20  15   1     2.901223879676   143.67325687   349.10583725
 H     41  20  15     0.935788437629     9.85134687   261.35196597
 H     41  20  15     0.938189746267    97.35397138   109.80413460
 O     23  16  15     3.127954603251   107.64974420     3.37950163
 H     44  23  16     0.963068014213    10.01831898   256.97036971
 H     44  23  16     0.984835011563   112.61754618   191.69182694
 O     37  35  26     3.037103883637   126.77858812   356.04796090
 H     47  37  35     0.964002074687   148.20393279    80.86249586
 H     47  37  35     0.953362470417    43.64621501    39.08169676
 O     27  26  11     1.743846323504   157.46840237   247.21959571
 H     50  27  26     1.003045362882    98.30656586    15.06171202
 H     50  27  26     0.984174781225   130.75446656   252.79764332
 O      8   7   4     2.956924077483   141.08522367    88.96961800
 H     53   8   7     0.992522040058   100.86104207   153.29614544
 H     53   8   7     0.921357693841    57.76669042    48.32925359
 O     18  17  16     1.738763928772   168.88420523   347.01767100
 H     56  18  17     1.006280279048   144.93399345   110.62658068
 H     56  18  17     0.951472542956    92.54287137   265.19203433
 O      2   1   3     2.656802589580   129.63358708   338.72287547
 H     59   2   1     1.017202044827    73.41934006   277.69496557
 H     59   2   1     0.974166310237    99.24711345   172.67289415
 O     52  50  27     3.268195220607    98.70492515    14.09188911
 H     62  52  50     0.968813707583    35.94356525   340.86571470
 H     62  52  50     0.978365984691   136.61523272    35.70225725
 O      6   4   1     2.983119172946   128.95422586   246.95024988
 H     65   6   4     0.983514107677    66.58101804   134.75903491
 H     65   6   4     1.021469529648    50.09762457   350.75915401
 O     20  15   1     2.904307146292   139.95827496   139.22924330
 H     68  20  15     0.982344135219    31.00090639   230.03451019
 H     68  20  15     0.958592718520   134.06692626   200.39000516
 O     19  17  18     1.952280717520   167.00339356   182.57112990
 H     71  19  17     0.957966596495    98.19853151   347.46101994
 H     71  19  17     0.966126285741   128.47454922   107.76879109
 O     29  17  16     3.002365733884    95.02872758   221.07405354
 H     74  29  17     0.986002028395    73.92105601    35.55791513
 H     74  29  17     0.928277975609    21.27459663   229.11041747
 O      8   7   4     2.923730493736   127.08985364   246.22680718
 H     77   8   7     0.974371592361   102.81964905    49.90843928
 H     77   8   7     0.968865315717   142.21079438   270.30975141
 O     14  13  10     2.044969437424   170.52135928   216.75910354
 H     80  14  13     0.990050503762    97.42960745   148.43813363
 H     80  14  13     0.968349110600   113.60982306   261.13755779
 O     30  29  17     2.512707702858   125.62183971   162.34236928
 H     83  30  29     0.975038460780   141.97281726   187.15255101
 H     83  30  29     0.953729521405   100.83289129    60.27257294
 O     22  20  15     1.981665965797   151.55003018   305.44925614
 H     86  22  20     0.965090669316    84.17497223   355.07027148
 H     86  22  20     0.959479025305   110.17628692   246.36607384
 O     28  26  11     1.887458608818   171.64063957   249.78316863
 H     89  28  26     0.971287804927   108.71752982    94.69439814
 H     89  28  26     0.951945376584   122.70072585   343.00056339
 O     29  17  16     2.692526694389   126.24816641   127.90973880
 H     92  29  17     0.959062041789   126.90096452   347.71158018
 H     92  29  17     0.963794583923    35.06671097   290.17702506
 O     67  65   6     1.765077901964   137.81651807   222.04652333
 H     95  67  65     0.985646995633    93.45681667   105.06616935
 H     95  67  65     0.970618359604   133.21478581   214.71325727
 O     65   6   4     2.763295134436   109.03281866   236.67180366
 H     98  65   6     0.975346092421    20.35319932   103.46157535
 H     98  65   6     1.007819428271   107.41510455    25.42657292
 Q     64  62  52     3.364431601326   102.27825726    86.59759668
 Q    101  64  62     1.555924162676   142.43628397   109.76111869
 Q    101  64  62     0.859360227146   120.93740679   128.50215811
 Q     54  53   8     5.574441676078   147.29474781   167.98807611
 Q    104  54  53     1.534763825479    86.80521955   171.39771789
 Q    105 104  54     0.842436941260    25.99882134   162.43897018
 Q     46  44  23     3.158259014077   155.31802840   321.41195231
 Q    107  46  44     1.594302355264   119.23284688    28.47576774
 Q    108 107  46     0.864291617453    23.34893764   197.89531048
 Q     98  65   6     1.769208862741    98.25221017   291.99106749
 Q    110  98  65     1.518255577958   123.06968943   112.17112695
 Q    110  98  65     0.838927887247   148.44673592   122.47240659
 Q     91  89  28     2.505633652392   132.74367257   213.26537823
 Q    113  91  89     1.537725593206    75.74881824   194.92888024
 Q    113  91  89     0.820548596976    56.35548311   210.25083754
 Q    111 110  98     3.878143885933   138.00513628    76.83632677
 Q    116 111 110     1.577593103433   106.76542236   245.57360324
 Q    117 116 111     0.844393273303    22.03556164    48.80388193
 Q     48  47  37     2.040514640967   148.89272475   180.16657412
 Q    119  48  47     1.563137869799    75.44086872   236.41483636
 Q    120 119  48     0.857321409974    26.48196928   307.16446386
 Q     70  68  20     5.303894795337   151.66937683   210.82472831
 Q    122  70  68     1.618950277186    28.01340180   145.62133251
 Q    122  70  68     0.864754300365    18.75222976   196.86121268
 Q    117 116 111     4.512227831127    99.85040563   231.27328272
 Q    125 117 116     1.541038610808    62.12384758    31.30236784
 Q    125 117 116     0.845576726264    49.62876892    61.69595430
 Q     34  32  26     4.508392174601    92.93342908   150.97136273
 Q    128  34  32     1.401820245253     9.70010685   316.20127886
 Q    128  34  32     0.781088983407    21.23312331    89.85680241
 Q     58  56  18     2.559863277599   102.99759296   152.41825885
 Q    131  58  56     1.585622905990   144.35497087   113.14740413
 Q    131  58  56     0.850000000000   163.86738848    89.33703248
 Q     98  65   6     3.865462456162   167.97167691   227.06290537
 Q    134  98  99     1.457737973711    32.96576784   234.14942545
 Q    135 134  98     0.831925477432    28.83164475   160.70271515
 Q    132 131  58     5.225533465590    89.91978599     6.42178399
 Q    137 132 131     1.538603262703    59.28571667   332.48870656
 Q    137 132 131     0.829517932296    50.92850402   303.23473102
 Q     98  65   6     1.964102848631   119.26644581   113.82764209
 Q    140  98  65     1.522005256233   144.88479661    57.92318026
 Q    140  98  65     0.836480723030   170.62713153    52.27918290
 Q    107  46  44     5.778840714192    81.21479073   204.83774869
 Q    143 107  46     1.565950190779    89.31555274   334.02523907
 Q    144 143 107     0.834805366538    24.01559252   237.30906255
 Q    132 131  58     7.897410968159   114.44812080   236.25292124
 Q    146 132 131     1.567992346920    61.32661406   353.44356139
 Q    146 132 131     0.827768083463    38.36301978   349.05038661
 Q     65   6   4     5.385564037313   153.31184795    76.51252354
 Q    149  65   6     1.643167672515    78.62341885    22.03054525
 Q    149  65   6     0.873040663429    72.62853801    45.39995127
 Q    147 146 132     4.102426111461   137.21874032   111.91183344
 Q    152 147 146     1.416686274374    94.15008763   127.21514277
 Q    152 147 146     0.793662396741    79.39704257   151.31795793
 Q     54  53   8     1.925305170616   127.59503643   353.89172360
 Q    155  54  53     1.549870962371    83.26022059   202.13170417
 Q    156 155  54     0.843148859929    24.33154223   310.45694072
 Q     71  19  17     3.697039356025   136.00858131   247.98934849
 Q    158  71  19     1.494255667548    77.84059770   238.83327579
 Q    158  71  19     0.820853214649    94.47723811   262.02786499
 Q    153 152 147     4.074518376446   126.75225932    52.74600609
 Q    161 153 152     1.541071056116   124.01716472   135.49622070
 Q    161 153 152     0.844097150807   101.27935141   120.77313666
 Q    107  46  44     3.609113464551    91.03000588   167.68283051
 Q    164 107  46     1.540422020097   131.48384070   323.14603093
 Q    165 164 107     0.834086326467    24.67780829    78.09960553
 Q    149  65   6     2.366812202098   129.41473123   258.79694524
 Q    167 149  65     1.520855022676    65.02015160   300.74411387
 Q    167 149  65     0.837436564762    45.94979277   322.50340295
 Q    138 137 132     3.765873072742    83.04416753   143.62931274
 Q    170 138 137     1.540422020097    80.25403062   348.43036645
 Q    171 170 138     0.843860177992    25.48682353   337.38632242
 Q     37  35  26     2.537892826736   147.33105042   236.45609105
 Q    173  37  35     1.512018518405    97.24746425   225.97259903
 Q    173  37  35     0.831504660239    71.29655693   221.38726479
 Q     41  20  15     1.927563228535   119.81979315   226.84822585
 Q    176  41  20     1.499799986665   135.56286387   206.73883327
 Q    176  41  20     0.825893455598   160.26957306   193.66767967
 Q     83  30  29     2.811209704024   127.29847541   327.31866949
 Q    179  83  30     1.533525350296   145.81194029   244.33769603
 Q    179  83  30     0.846699474430   162.40542406   195.61107022
 Q     97  95  67     5.134987828613   116.72500646   104.00805106
 Q    182  97  95     1.490670989857    41.48575929   172.24020952
 Q    183 182  97     0.816455755078    25.91314617   306.46382233
 Q    150 149  65     3.826447438552    95.60959623   289.81305306
 Q    185 150 149     1.627114009527    80.42625592   273.63909470
 Q    186 185 150     0.863017960416    21.99761440   173.88117621
 Q    114 113  91     2.253974267821   127.15981404   189.28827737
 Q    188 114 113     1.484654842042    80.48456652   193.80514961
 Q    189 188 114     0.822253002427    25.71087463   347.72690195
 Q     47  37  35     1.839048667110    89.50349851   290.79966692
 Q    191  47  37     1.543955957921   144.89078527    72.16521228
 Q    192 191  47     0.836839291621    24.63961506   221.38990810
 Q    127 125 117     3.767293458174    96.25182181   119.35994631
 Q    194 127 125     1.425236822426    96.37628574   255.32942432
 Q    195 194 127     0.780000000000    27.23950427   241.26795415
 Q    182  97  95     3.376581111124    89.75844018   358.78804668
 Q    197 182  97     1.547191003076    78.09277270   346.36841192
 Q    198 197 182     0.837496268648    25.06932474   115.67082705
 Q    153 152 147     2.343437645853   124.71973101   274.39069006
 Q    200 153 152     1.579683512606    81.63415644   178.91426560
 Q    201 200 153     0.852584306682    24.96247160    41.64070622
 Q    108 107  46     3.455705427261    90.94224318   280.31688788
 Q    203 108 107     1.664301655350    74.94487043   287.43585862
 Q    203 108 107     0.885324799156    94.24006349   275.81584714
 Q    101  64  62     3.973411632338   111.57147351     1.79478017
 Q    206 101  64     1.621665810209   122.70567189   138.34278714
 Q    206 101  64     0.860581198958   100.01735332   132.91717701
 Q    115 113  91     2.306230690976   104.64037740    75.44872334
 Q    209 115 113     1.601811474550   162.74038645   290.12926156
 Q    209 115 113     0.851821577562   142.37846228   259.71995651
 Q     18  17  16     3.145886202646   110.28232014   132.46232690
 Q    212  18  17     1.536066404815   112.62534831   265.01241257
 Q    213 212  18     0.841130192063    25.83467269   268.28661297
 Q    183 182  97     3.582652648527    87.89890273   113.28090665
 Q    215 183 182     1.552095357895   110.47283496   276.60716665
 Q    216 215 183     0.838927887247    24.13207198   319.45816210
 Q    181 179  83     3.501728144788    91.18661636   198.89740341
 Q    218 181 179     1.602529250903    29.86099240   241.27969564
 Q    218 181 179     0.867755725997    52.36463430   251.79991596
 Q    141 140  98     4.132444796969   130.54469760   201.43334845
 Q    221 141 140     1.547514135638    99.49561969   259.88530591
 Q    222 221 141     0.854751425854    26.90154975    62.53707750
 Q    139 137 132     4.557652904731   135.58322489   263.88969358
 Q    224 139 137     1.629263637353    78.70095401   179.74821928
 Q    224 139 137     0.869310071263    94.87789492   163.84635574
 Q    111 110  98     2.260729970607   152.56348679   288.42772345
 Q    227 111 110     1.613381541979    76.17624840   129.64438438
 Q    228 227 111     0.864060183089    23.74979355   313.98320989
 Q    227 111 110     2.328797973204   122.37020472   240.54404139
 Q    230 227 111     1.503695447888    77.53399970    72.26844554
 Q    231 230 227     0.832406150866    26.81386319    24.56466501
 Q     64  62  52     2.503717236431   105.87866470   154.89793852
 Q    233  64  62     1.567864790089    98.28128467    43.34127649
 Q    234 233  64     0.846226919922    23.39442629   201.72002377
 Q    113  91  89     3.069234432232    82.58863062   350.84709772
 Q    236 113  91     1.508310312900    77.15972879   309.09313518
 Q    236 113  91     0.818901703503    95.54125080   325.26632745
 Q    160 158  71     3.623961920330   109.38176033    91.51355867
 Q    239 160 158     1.629263637353     8.87485914   195.43768275
 Q    239 160 158     0.876641317758    30.91752194   209.26129719
 Q     73  71  19     2.549509756796   146.41645501   144.82913768
 Q    242  73  71     1.534470592745   138.66769496     0.00000000
 Q    243 242  73     0.843682404700    24.85418046   342.24731625
 Q    203 108 107     2.179036484321    93.46263143    71.21954025
 Q    245 203 108     1.637620224594    88.58369186    40.73251381
 Q    246 245 203     0.882892971996    22.33218035   347.76072111
 Q     93  92  29     2.478406746279   130.46188114   183.87721870
 Q    248  93  92     1.508177708362    73.23787281   245.51037660
 Q    248  93  92     0.830240928888    59.31720230   219.74954548
 Q    246 245 203     2.068550216939   118.03573668    90.05999746
 Q    251 246 245     1.568629975488    69.92638773   221.09622346
 Q    251 246 245     0.858487041253    76.26953720   196.34175607
 Q    116 111 110     2.742899925262    64.33937421    97.06195398
 Q    254 116 111     1.462087548678    69.64571195   170.60423245
 Q    254 116 111     0.824499848393    45.14086978   187.79919097
 Q    150 149  65     2.231860210676   119.02229039   241.44529756
 Q    257 150 149     1.528037957644    74.66697277   138.38070634
 Q    258 257 150     0.826438140456    26.05408286    39.78702567
 Q    163 161 153     2.054117815511   122.69178605    35.05687484
 Q    260 163 161     1.604649494438   171.67419176   259.83557657
 Q    261 260 163     0.873212459829    23.41623353   212.85287443
 Q    258 257 150     3.168501222976   101.67567398   116.44199674
 Q    263 258 257     1.456777265061    55.03657870   342.79302842
 Q    263 258 257     0.807279381627    70.13204204     8.18236042
 Q    173  37  35     2.207147480347   156.03200052    40.32025598
 Q    266 173  37     1.573467508403    75.07934191     5.97816529
 Q    267 266 173     0.858137518117    24.19912604    23.45380046
 Q    198 197 182     2.119197961494   122.61195232    20.51944984
 Q    269 198 197     1.622374802566    96.89418398   161.64647005
 Q    270 269 198     0.871033868457    22.94861837    18.45785968
 Q    251 246 245     2.689702585789   130.43517207   353.98114098
 Q    272 251 246     1.620894814601    55.87828306   118.24992019
 Q    272 251 246     0.869827569119    37.78516790   101.13090317
 Q    124 122  70     3.535152047649   129.19425491   115.87316075
 Q    275 124 122     1.543761639632   141.80066802   222.35398494
 Q    276 275 124     0.838927887247    24.29598528    18.07743966
 Q    166 165 164     2.194675374628   115.25848362   257.40717964
 Q    278 166 165     1.524270317234   123.64835988    75.62124037
 Q    279 278 166     0.843089556334    27.23760322   145.49740857
 Q    239 160 158     2.169930874475   146.09207785    60.56239679
 Q    281 239 160     1.601187059653    74.73278401   293.94235671
 Q    282 281 239     0.848822714116    22.11873288   312.69936410
 Q    178 176  41     4.235351225105   107.42524507   153.17098300
 Q    284 178 176     1.563233827679   114.80736988   323.48142286
 Q    284 178 176     0.844866853415   128.55835404   344.53310190
 Q    220 218 181     2.227509820405    92.01309676   220.46473853
 Q    287 220 218     1.626376340212   122.55791597    23.53606569
 Q    287 220 218     0.864638652849   142.37354303     5.49836487
 Q    279 278 166     2.402436263463   142.38116143   336.45310698
 Q    290 279 278     1.543340532741    71.28795255   292.37867368
 Q    290 279 278     0.847879708449    55.75750880   270.51580130
 Q    210 209 115     4.871765593704   141.82075627   127.06205271
 Q    293 210 209     1.672991332912    72.04300471   120.55881897
 Q    293 210 209     0.878350727216    93.12534822   114.57190331
 Q    172 171 170     2.297085109438   119.32616719   216.62958563
 Q    296 172 171     1.488825040090   133.19489275    28.30154724
 Q    296 172 171     0.816945530620   154.74323205    53.49180114
 Q    120 119  48     2.784133617483    87.49908948   174.82205558
 Q    299 120 119     1.490268432196   106.16169789    31.09550328
 Q    300 299 120     0.810246875958    27.60797040   212.77721229
 Q    147 146 132     2.124547010541   140.32746387   224.15376807
 Q    302 147 146     1.475567687366    79.73398067   228.92880465
 Q    303 302 147     0.810493676718    26.75507695    55.14463665
 Q    132 131  58     4.646407214182   151.55153098   230.02892718
 Q    305 132 131     1.538863216793    77.07188098    53.42854123
 Q    305 132 131     0.841249071322    63.33595518    76.00968248
 Q    221 141 140     3.195371652875    56.38003363   178.98166106
 Q    308 221 141     1.646450728081    47.92830993   196.58533442
 Q    308 221 141     0.871435597161    62.60589104   176.81204268
 Q    108 107  46     2.878002779707   151.41192642    65.97028778
 Q    311 108 107     1.528037957644    54.52169652   292.30902566
 Q    312 311 108     0.826680107418    27.51677572   333.98955132
 Q     83  30  29     1.774823934930    81.11233525   298.09073360
 Q    314  83  30     1.575626859380   156.26871887    90.76614795
 Q    314  83  30     0.848174510346   160.15906552   156.22530278
 Q     52  50  27     2.637821070505   166.28916656    57.35963665
 Q    317  52  50     1.575246012533    67.54376431   186.19550268
 Q    317  52  50     0.839583229942    49.34717726   170.79175893
 Q    133 131  58     2.125182345118    79.88013188   279.99816184
 Q    320 133 131     1.584108582137   136.66870992   322.42388525
 Q    321 320 133     0.856329375883    22.55070295   122.02205691
 Q    163 161 153     1.993389073914   110.15633562   298.02764883
 Q    323 163 161     1.552449677123   132.96110677   151.99901629
 Q    324 323 163     0.846522297403    24.80893453   232.07594657
 Q    104  54  53     2.165432982108    43.01551060    11.40245978
 Q    326 104  54     1.561697794069    74.91511963   229.06855736
 Q    327 326 104     0.832646383527    23.39943463    57.41448341
 Q    157 156 155     1.872805382308   101.88859808   201.16172426
 Q    329 157 156     1.521742422357   152.42535887   323.31844864
 Q    329 157 156     0.832946576918   159.60947804   257.53417918
 Q    177 176  41     2.601076700138   137.21838237   289.58178749
 Q    332 177 176     1.553254647506    91.32468427   324.96610133
 Q    332 177 176     0.839880943944   110.16823878   307.99217233
 Q    305 132 131     2.451978792730   109.88872888   270.84985908
 Q    335 305 132     1.473329562589    60.54583721    38.92581855
 Q    336 335 305     0.812896057316    27.53528353    48.09462816
 Q    209 115 113     2.679514881466    76.59909056    41.29299231
 Q    338 209 115     1.642010962205    64.23798644   115.32167827
 Q    339 338 209     0.893084542471    23.52222974    65.79453761
 Q    222 221 141     3.581186954070   116.17467864   358.72448679
 Q    341 222 221     1.517300233968   146.24456842   313.73946584
 Q    342 341 222     0.841961994392    26.55892336   228.25495330
 Q    105 104  54     2.113504199191   142.34579540     4.77740498
 Q    344 105 104     1.515717651807    93.73535040   226.78512801
 Q    345 344 105     0.831925477432    26.15989805    14.23570750
 Q    330 329 157     2.576101706067   105.83215856   265.50252061
 Q    347 330 329     1.588395416765   147.34795086   178.78770222
 Q    347 330 329     0.858487041253   143.57979889   137.64269097
 Q    241 239 160     1.855208883118   100.89153692    79.99128083
 Q    350 241 239     1.542886904475   137.07899975   228.21010901
 Q    351 350 241     0.851704173995    25.95920779   129.19274778
 Q    141 140  98     2.465988645554   136.42443604   343.37513191
 Q    353 141 140     1.545671375164    67.34272592   235.27553008
 Q    353 141 140     0.837615663655    46.18680974   220.16226553
 Q    283 282 281     2.112652361369   123.95444514   216.12911177
 Q    356 283 282     1.574293492332   148.17752392   270.99770036
 Q    356 283 282     0.853111950450   168.17809177   233.19567650
 Q     70  68  20     2.397790649744   153.75754348    37.22778472
 Q    359  70  68     1.424570110595    64.86460248   123.25479617
 Q    359  70  68     0.792842985717    51.23551718   153.11678059
 Q     74  29  17     4.552416940483   119.85145904   236.26844604
 Q    362  74  29     1.449275681159    44.40101176   318.51798091
 Q    362  74  29     0.808517161228    59.98478527   288.42461701
 Q    193 192 191     2.144154845155    95.31469585   228.53785916
 Q    365 193 192     1.595399636455   174.76220076   209.75871212
 Q    366 365 193     0.861800440937    23.72686368   141.04073179
 Q    254 116 111     2.896290731263    96.91238417   296.00382599
 Q    368 254 116     1.607793519081    73.32098604   100.55943163
 Q    369 368 254     0.865447860937    22.31016211    89.05951515
 Q    223 222 221     2.064485408038    85.96724902   221.86572098
 Q    371 223 222     1.646329250181   147.47058244   165.57781771
 Q    372 371 223     0.853053339481    22.18907259   154.14912748
 Q    139 137 132     1.843691948239    99.90212362   327.20950243
 Q    374 139 137     1.538635759366   160.88746967   284.93319717
 Q    374 139 137     0.852525659438   160.84818965    11.85024660
 Q    184 183 182     2.117876294782   101.70507186   245.40904212
 Q    377 184 183     1.524827859137   160.41707459   329.08865533
 Q    378 377 184     0.837914076741    26.33217256   195.88108784
 Q    349 347 330     2.200204535947    93.14415233   268.80383645
 Q    380 349 347     1.527939789390   120.04547043   340.85164484
 Q    380 349 347     0.825772365728   134.01742274     7.20080213
 Q    244 243 242     2.026351400917    95.54519882   248.68955839
 Q    383 244 243     1.550032257729   105.77900010    85.17930971
 Q    384 383 244     0.828794305000    25.20976380   169.98755644
 Q    384 383 244     2.632280380203   125.22728182    64.53422898
 Q    386 384 383     1.524007873995   117.80865267    36.44045902
 Q    387 386 384     0.831023465373    25.15225797   253.34876665
 Q    315 314  83     2.708542043240   165.82985888   243.78693874
 Q    389 315 316     1.484082207966    48.15524167   209.95626715
 Q    389 315 316     0.808084154033    37.37236607   176.07402308
 Q    126 125 117     2.519106984628   119.74094164   250.78900704
 Q    392 126 125     1.437984700892    57.14925551    88.33100176
 Q    392 126 125     0.813941029805    54.60893807   122.54071176
 Q    391 389 315     2.070796948037   106.23716938   234.23497802
 Q    395 391 389     1.557080601639   152.76378503   236.03562684
 Q    395 391 389     0.841546195999   167.39967948   296.55216490
 Q    195 194 127     2.553311575190   127.72802409    50.83928007
 Q    398 195 194     1.629662541755    62.29416155   156.87985532
 Q    399 398 195     0.871837140755    21.11575441   299.00576576
 Q    317  52  50     2.555562560377   142.20239630   325.21478744
 Q    401 317  52     1.518848247851    79.17629740   163.95384865
 Q    401 317  52     0.831685036537    52.57728362   160.57945956
 Q    134  98  99     2.736000730994   104.05671376    73.41360720
 Q    404 134  98     1.488825040090    52.55396457   305.80415657
 Q    404 134  98     0.814555093287    27.08018578   290.26022653
 Q    127 125 117     1.741091611605    89.80930256   143.98919237
 Q    407 127 125     1.590597372059   143.10595144   120.00523620
 Q    408 407 127     0.859127464350    23.91569427   204.94939286
 Q    199 198 197     1.764142851359   101.71541628   109.21577328
 Q    410 199 198     1.575912434116   147.73311762   190.93684678
 Q    411 410 199     0.830541991714    21.99476493   178.48636921
 Q    196 195 194     1.988491890856    88.92127010   236.19090887
 Q    413 196 195     1.496328840864   131.83291990   143.58037090
 Q    414 413 196     0.823528991597    26.22786605   198.87054276
 Q    271 270 269     2.435528690038    83.67264875   113.60215979
 Q    416 271 270     1.531208672912   122.58287144    38.27794318
 Q    417 416 271     0.838212383588    24.84386347   153.04924741
 Q    183 182  97     2.045287265887   126.06345679   142.12559416
 Q    419 183 182     1.556952150838    81.08291659   267.77127669
 Q    420 419 183     0.847466813510    23.79542773   290.61315362
 Q    238 236 113     3.637444157647    87.50826877   202.85704335
 Q    422 238 236     1.539155612666   141.41616503   214.25116911
 Q    423 422 238     0.842436941260    24.83810736   304.13867379
 Q    382 380 349     1.853348321282   111.82187124    71.07358617
 Q    425 382 380     1.515123757321   134.22630649    70.09365620
 Q    425 382 380     0.833486652563   158.54515657    80.43936705
 Q    405 404 134     2.910962040288    85.12241769   123.83898367
 Q    428 405 404     1.598561853667    93.03036016   217.35260964
 Q    428 405 404     0.844156383616    74.92751999   230.29181255
 Q    226 224 139     1.912066944435   110.45189518   161.63904236
 Q    431 226 224     1.575753787874   129.90362981   242.34105280
 Q    432 431 226     0.842258867570    22.74311179   180.69980749
 Q    268 267 266     1.983355742170   101.70198194    93.71824311
 Q    434 268 267     1.612606585625   157.45272429   154.14381788
 Q    434 268 267     0.864580823290   147.54209505   198.37264711
 Q    151 149  65     1.810773315465    99.06591278    27.21477648
 Q    437 151 149     1.570318439043   138.54415386   265.38604878
 Q    438 437 151     0.851469318296    24.52986368   202.77273329
 Q     64  62  52     2.260553029681   140.23348736   254.91140988
 Q    440  64  62     1.526237203059    77.82039057   152.31358814
 Q    441 440  64     0.841308504652    25.19274854    24.51618729
 Q    307 305 132     2.010298485300   100.62442187    11.25356125
 Q    443 307 305     1.507647173579   120.72717563    42.64671707
 Q    443 307 305     0.815659242576   145.63998075    48.39513951
 Q    373 372 371     2.031895666613   102.80293493   240.98246212
 Q    446 373 372     1.595932329392   166.96422783    99.18283463
 Q    447 446 373     0.856037382361    22.43235659   127.30230643
 Q    428 405 404     2.462031681356    83.58298162   331.15367738
 Q    449 428 405     1.532416392499   148.73066027   109.93303332
 Q    450 449 428     0.841546195999    25.39383195    19.63928555
 Q    116 111 110     2.955012690328   122.46779060     8.92611645
 Q    452 116 111     1.608384282440    72.79671923   283.26668536
 Q    453 452 116     0.866890996608    23.16291543   208.39708521
 Q    444 443 307     1.990502449132   114.57168885   287.97147700
 Q    455 444 443     1.519276143431    91.17664465   180.28277929
 Q    455 444 443     0.831925477432    82.29212258   155.70463232
 Q    301 300 299     2.342541355024    99.85012401   269.20507162
 Q    458 301 300     1.614032217770   145.66973800   132.91074563
 Q    458 301 300     0.870574522944   132.49735169   162.23434852
 Q    319 317  52     2.196952434624    96.34664111   245.30721268
 Q    461 319 317     1.513803157613   163.21140626    13.13702124
 Q    462 461 319     0.823893196962    24.24560101   289.35354702
 Q    124 122  70     3.621615661552   105.68539487    31.52377539
 Q    464 124 122     1.643471934655     8.64503601   298.91300258
 Q    465 464 124     0.860523096727    22.42498364   168.50498179
 Q    181 179  83     1.744992836662   111.70855179   292.97304799
 Q    467 181 179     1.640883908142   154.17654622   103.89462343
 Q    468 467 181     0.867352292901    21.77219949   155.09386861
 Q    398 195 194     2.080312476528   160.22029013   286.77566801
 Q    470 398 195     1.524007873995    75.57293557    76.44508206
 Q    471 470 398     0.839225833730    26.05571056   302.41116189
 Q    178 176  41     2.059053180469   136.37085770   156.76722624
 Q    473 178 176     1.583950756810   133.15883970   262.14289227
 Q    473 178 176     0.851175657547   153.95225479   282.12794808
 Q    187 186 185     2.349914892076    86.08120493   260.24036255
 Q    476 187 186     1.497531301843   115.58843756    78.84147015
 Q    477 476 187     0.824439203338    26.53191279   190.75101515
 Q    403 401 317     2.056842239940    92.47595289    68.91606438
 Q    479 403 401     1.556952150838   146.91262984    76.60854633
 Q    479 403 401     0.850058821494   152.21166523    27.18394794
 Q    480 479 403     2.456379449515   113.06776035    24.43752694
 Q    482 480 479     1.437671728873    88.98592486   150.21777827
 Q    483 482 480     0.797119815335    26.55504825   351.72292429
 Q    342 341 222     2.455402207379   114.60696260    11.07759987
 Q    485 342 341     1.462361104516   107.78566405   104.75049848
 Q    485 342 341     0.804176597521    80.92630829   107.45100256
 Q    302 147 146     1.993439239104   117.82416863    78.06132142
 Q    488 302 147     1.563009916795    92.62502724    91.97906373
 Q    489 488 302     0.836420946653    24.58688845    55.63698828
 Q     85  83  30     2.817658602457   159.67702160   164.01868430
 Q    491  85  83     1.627451996220   109.52245409    20.01454049
 Q    491  85  83     0.871894489029   114.82907720   356.57203558
 Q     34  32  26     2.547037494816   158.96283256   128.12385267
 Q    494  34  32     1.501665741768    56.96489137   263.16015476
 Q    494  34  32     0.846935652810    36.17553343   236.54076982
 Q    491  85  83     2.164116447884    95.89997828   153.62902973
 Q    497 491  85     1.529378958924    91.97386595     4.99061930
 Q    497 491  85     0.833606621855    69.38744572    16.21650140
 Q     74  29  17     1.879388198324    88.17905871   149.77105544
 Q    500  74  29     1.658463143998   126.02123554   100.36118148
 Q    500  74  29     0.878521485224   147.29973846    91.40130976
 Q    273 272 251     2.294188309621    78.99763880   224.95149065
 Q    503 273 272     1.587482283366   129.76378940   201.32852493
 Q    503 273 272     0.855686858611   122.27615293   229.10191633
 Q    221 141 140     2.489618444662    52.35571804     6.95111430
 Q    506 221 141     1.470578117612   105.73387210    19.91313735
 Q    506 221 141     0.829578206078   105.33204881    48.66606368
 Q     35  26  11     1.981842576997    88.78780840   201.82276550
 Q    509  35  26     1.562465999630   119.23206480    72.34547081
 Q    509  35  26     0.836779540859   143.09601217    81.25418539
 Q    333 332 177     2.468319266221   147.33619867     2.22286793
 Q    512 333 332     1.624592256537    67.35555937   107.93213302
 Q    513 512 333     0.878009111570    22.71192622     3.39165927
 Q    506 221 141     2.285300855467   144.58623859   218.43270648
 Q    515 506 221     1.537693077308   138.12738210   154.51563644
 Q    516 515 506     0.846876614390    24.85666513   320.59414992
 Q    448 447 446     2.268700068321    87.92259757   247.90347539
 Q    518 448 447     1.635878968628   141.48491667   322.20919644
 Q    519 518 448     0.862612311528    20.63471612   204.13923231
 Q     58  56  18     2.158633827216    79.93350082   276.34779571
 Q    521  58  56     1.556791572434   158.05280252   236.91666016
 Q    522 521  58     0.830301150186    24.39517239   334.48661246
 Q    336 335 305     2.224095321698   142.31998044   235.35175973
 Q    524 336 335     1.607171428317    83.24576648   336.30810444
 Q    525 524 336     0.862728230673    22.75852046    50.23466510
 Q    421 420 419     1.955837416556    97.54713693   197.39969249
 Q    527 421 420     1.566492898165   155.85212580   215.64892904
 Q    527 421 420     0.859883713068   162.98760675   287.86016883
 Q     74  29  17     2.009004728715   167.06038899   284.11645072
 Q    530  74  76     1.492682149689   138.44315522    87.29091723
 Q    530  74  76     0.814002456999   151.59116827   127.33280562
 Q    395 391 389     2.233808407183    88.26070597   313.41069706
 Q    533 395 391     1.530261415576   169.70704564   337.63080793
 Q    533 395 391     0.836660026534   145.81295681   333.22024161
 Q    254 116 111     2.151092745560   152.65244350   127.07255309
 Q    536 254 116     1.570382119103    82.50209368   229.40633490
 Q    537 536 254     0.855394645763    24.03797291    76.22974950
 Q    348 347 330     2.501099758106   147.39356389    78.84079915
 Q    539 348 347     1.548192494492    63.17315372   307.92484604
 Q    540 539 348     0.844985206971    23.90289709    31.29689129
 Q    148 146 132     1.955351630782   114.74090632    26.55128209
 Q    542 148 146     1.493117543933   144.23163365   124.93225687
 Q    543 542 148     0.817312669668    25.78904940   223.71190113
 Q    538 537 536     1.909345437578   137.56475652   184.81196645
 Q    545 538 537     1.407622108380   132.90784364   139.69026321
 Q    546 545 538     0.796555082841    29.39450528   190.18084934
 Q    451 450 449     1.979772714228    91.25876703   262.98265114
 Q    548 451 450     1.457189074897   154.53364448    12.71796112
 Q    549 548 451     0.805294977012    26.70455071   143.66378670
 Q    522 521  58     2.637593600235   161.77501861   223.46461614
 Q    551 522 521     1.587356292708    81.99018884   307.16432915
 Q    551 522 521     0.867236991831    57.67295752   305.50992073
 Q    207 206 101     2.851140122828    79.81093359   184.34020755
 Q    554 207 206     1.542660040320   137.06800007   246.06451369
 Q    554 207 206     0.828794305000   121.79140940   274.26630000
 Q    365 193 192     2.325704194432    92.82648512   261.06506005
 Q    557 365 193     1.553737429555   102.95333018   235.30092693
 Q    557 365 193     0.849176071260   113.92452432   258.64136758
 Q    127 125 117     2.066760750547   108.05379985    13.24708044
 Q    560 127 125     1.587513779468   137.46859914    48.71387777
 Q    561 560 127     0.841249071322    22.98123477   233.76512683
 Q    464 124 122     2.398228512882   115.19715791   233.18164196
 Q    563 464 124     1.494857852774   113.79101826   318.37598262
 Q    563 464 124     0.827163828996   141.32950215   322.79158182
 Q    562 561 560     2.074439683384    92.83126975   171.19413561
 Q    566 562 561     1.469455681537   154.41942790    56.62428178
 Q    567 566 562     0.821522975942    26.81285078   206.09566305
 Q    344 105 104     2.050755958177   142.72605719    58.56578080
 Q    569 344 105     1.547191003076    85.18735777    15.39658096
 Q    570 569 344     0.830722577038    23.94158676    44.18156568
 Q    133 131  58     2.094015281702   111.44326082   221.77335574
 Q    572 133 131     1.477091737165   169.87676778    39.65089153
 Q    573 572 133     0.803056660517    26.01531539   151.84417794
 Q    178 176  41     1.988240428117    98.81715370   237.50060597
 Q    575 178 176     1.486539605930   146.00340065   292.43813101
 Q    576 575 178     0.807774721070    26.50293426   214.94011012
 Q    232 231 230     2.124264578625   117.59913595   107.10699140
 Q    578 232 231     1.484385394700   138.31857977   165.18801203
 Q    578 232 231     0.804860236314   163.80615446   172.39537513
 Q    529 527 421     2.241383501322    82.11503267   108.30724362
 Q    581 529 527     1.539512909982   139.28096284   120.37449742
 Q    581 529 527     0.849176071260   144.57628107    78.91944940
 Q    320 133 131     2.134713095477   133.95392909   151.50796325
 Q    584 320 133     1.511654722481   121.37355258   296.87677034
 Q    585 584 320     0.829698740508    25.48288167   157.56940481
 Q    503 273 272     2.128732016953    70.79242208    66.12923059
 Q    587 503 273     1.521643847949    66.92783087   167.39505812
 Q    587 503 273     0.824621125124    74.33428552   142.13181398
 Q    424 423 422     2.220653057098   108.26437161   215.33739987
 Q    590 424 423     1.516904743219   116.60979586   144.54691912
 Q    591 590 424     0.834026378480    25.98956518   170.03301675
 Q    214 213 212     2.005342863453   108.47797147   167.86982473
 Q    593 214 213     1.659216682655   150.49185110   267.62220334
 Q    594 593 214     0.887693640847    21.00524185   170.38062480
 Q    517 516 515     2.022720939725    92.50938118   224.75990019
 Q    596 517 516     1.415838973895   135.43894209   278.05689655
 Q    596 517 516     0.774209274034   140.70340980   319.91819599
 Q    389 315 316     1.974259354796   168.28620357   297.65233783
 Q    599 389 391     1.477734752924    86.26592514   165.32761016
 Q    599 389 391     0.815168694198    68.74966610   144.82752879
 Q    330 329 157     2.154738963309   104.77115981   124.47781352
 Q    602 330 329     1.450896274721    84.80818702   257.82405187
 Q    602 330 329     0.809753048775    70.25695234   232.76237621
 Q    238 236 113     2.062159062730   143.11515052   178.25335762
 Q    605 238 236     1.466901496352   130.29431617    54.81627931
 Q    605 238 236     0.793851371480   157.35093815    62.84877505
 Q    301 300 299     2.031871058901   110.27157397   149.12290560
 Q    608 301 300     1.658855026818   148.75496648   213.54675962
 Q    608 301 300     0.865967666833   168.41675932   195.50171098
 Q    388 387 386     1.839184601936    99.98839627   140.48859936
 Q    611 388 387     1.565758602084   141.39491553    53.34225540
 Q    611 388 387     0.851469318296   166.04664277    42.33841828
 Q    263 258 257     2.142381852052   117.79716052   240.53806729
 Q    614 263 258     1.525876797124    69.27963332   258.91190498
 Q    615 614 263     0.828794305000    24.26642278   263.32055250
 Q    567 566 562     2.173223412353   139.52424486    20.02503532
 Q    617 567 566     1.518519015357    90.83513845   205.19114173
 Q    617 567 566     0.810740402348    67.86058207   215.93013419
 Q    134  98  99     2.281644144033   118.98936656   184.61622396
 Q    620 134  98     1.528823076749   154.38861812   296.83168665
 Q    620 134  98     0.833666600027   138.29985189   260.77459116
 Q    607 605 238     2.105326577992   118.86406782   239.58559039
 Q    623 607 605     1.545865453395   123.27002995   122.13865190
 Q    624 623 607     0.853990632267    26.15275377   174.33556258
 Q    610 608 609     2.316052676430    90.89419964   274.87620119
 Q    626 610 608     1.543534904043    98.91499933     1.02244653
 Q    626 610 608     0.847171765346   118.32302467    17.99557800
 Q    481 479 403     2.020024752324    98.86084593   270.05656780
 Q    629 481 479     1.571146078504   147.55322858    35.76195958
 Q    630 629 481     0.844452485342    22.77653104   198.61621944

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.041254143922     0.00000000     0.00000000
 H      1   2   0     1.980339221093   104.68696882     0.00000000
 C      1   2   3     2.831059514481   105.43897250   235.32787118
 H      4   1   2     2.009339675640   105.22770861    62.43641934
 H      4   1   2     2.046321249529   112.74416391   178.87091514
 C      4   1   2     2.898497402538   118.77143459   307.06312695
 H      7   4   1     2.130116196988   104.79146826    90.91641050
 H      7   4   1     2.133717551968   111.30357585   339.41297557
 C      7   4   1     2.857738306972   116.21705600   209.63874474
 H     10   7   4     2.064563638728   111.92105362   189.16889360
 H     10   7   4     2.005782060109   110.62481542    65.06693389
 O     10   7   4     2.819240866196   107.51011653   305.88496490
 H     13  10   7     1.963224466209   106.92472550   172.46268365
 O      1   2   3     2.792066365983   108.34829537   117.17563399
 H     15   1   2     1.837023759742   110.96492081   296.83038004
 O     16  15   1     4.479926520220   132.39091129   211.45113182
 H     17  16  15     1.896987627966    81.29678913   138.36383756
 H     17  16  15     1.845847497518   166.36836032   314.88332393
 O     15   1   2     4.978630454428   142.57516932    77.78789063
 H     20  15   1     1.820817568336    20.09333633    32.86997225
 H     20  15   1     1.867007340918    92.83633622   247.87256490
 O     16  15   1     5.205981142665   132.92019951    69.27612490
 H     23  16  15     1.812266082249    82.32377892   110.00862610
 H     23  16  15     1.845460527389   132.59604385   214.04628547
 O     11  10   7     6.144196861588   160.63392287   288.70815108
 H     26  11  10     1.770603807087    58.32218377    48.96433072
 H     26  11  10     1.806740266238   100.42137155   151.34882290
 O     17  16  15     5.636011172859    78.51831107    25.86567702
 H     29  17  16     1.801296625464   125.10064058   312.17578871
 H     29  17  16     1.789162525206    31.74109681   345.99210882
 O     26  11  10     5.621641459786   142.21807842   331.84510651
 H     32  26  11     1.712575712348     9.17211761    95.53246122
 H     32  26  11     1.806839089718   105.66263994   198.81615998
 O     26  11  10     5.228432031946    86.98917517   277.82124081
 H     35  26  11     1.786066135543     5.82390575   314.94484752
 H     35  26  11     1.899715280971   107.13574838   302.31067589
 O     25  23  16     3.360207267152   159.21687661   135.91769011
 H     38  25  23     1.804861592037   125.87371648   335.95539048
 H     38  25  23     1.860876566549   115.11543882   214.90455620
 O     20  15   1     5.482518585779   143.67325687   349.10583725
 H     41  20  15     1.768383866409     9.85134687   261.35196597
 H     41  20  15     1.772921682097    97.35397138   109.80413460
 O     23  16  15     5.910977559483   107.64974420     3.37950163
 H     44  23  16     1.819934795202    10.01831898   256.97036971
 H     44  23  16     1.861068458951   112.61754618   191.69182694
 O     37  35  26     5.739294580342   126.77858812   356.04796090
 H     47  37  35     1.821699913690   148.20393279    80.86249586
 H     47  37  35     1.801593975447    43.64621501    39.08169676
 O     27  26  11     3.295391971069   157.46840237   247.21959571
 H     50  27  26     1.895481035748    98.30656586    15.06171202
 H     50  27  26     1.859820804428   130.75446656   252.79764332
 O      8   7   4     5.587776705241   141.08522367    88.96961800
 H     53   8   7     1.875594837590   100.86104207   153.29614544
 H     53   8   7     1.741113712741    57.76669042    48.32925359
 O     18  17  16     3.285787636921   168.88420523   347.01767100
 H     56  18  17     1.901594141366   144.93399345   110.62658068
 H     56  18  17     1.798022530133    92.54287137   265.19203433
 O      2   1   3     5.020629286199   129.63358708   338.72287547
 H     59   2   1     1.922233287588    73.41934006   277.69496557
 H     59   2   1     1.840907535240    99.24711345   172.67289415
 O     52  50  27     6.175993919138    98.70492515    14.09188911
 H     62  52  50     1.830792582120    35.94356525   340.86571470
 H     62  52  50     1.848843769810   136.61523272    35.70225725
 O      6   4   1     5.637278261718   128.95422586   246.95024988
 H     65   6   4     1.858572312358    66.58101804   134.75903491
 H     65   6   4     1.930297665181    50.09762457   350.75915401
 O     20  15   1     5.488345115281   139.95827496   139.22924330
 H     68  20  15     1.856361384828    31.00090639   230.03451019
 H     68  20  15     1.811477711974   134.06692626   200.39000516
 O     19  17  18     3.689275892648   167.00339356   182.57112990
 H     71  19  17     1.810294512820    98.19853151   347.46101994
 H     71  19  17     1.825714090833   128.47454922   107.76879109
 O     29  17  16     5.673648990910    95.02872758   221.07405354
 H     74  29  17     1.863273801158    73.92105601    35.55791513
 H     74  29  17     1.754191150051    21.27459663   229.11041747
 O      8   7   4     5.525049922555   127.08985364   246.22680718
 H     77   8   7     1.841295462235   102.81964905    49.90843928
 H     77   8   7     1.830890107361   142.21079438   270.30975141
 O     14  13  10     3.864432188971   170.52135928   216.75910354
 H     80  14  13     1.870924310862    97.42960745   148.43813363
 H     80  14  13     1.829914621060   113.60982306   261.13755779
 O     30  29  17     4.748329412995   125.62183971   162.34236928
 H     83  30  29     1.842555660914   141.97281726   187.15255101
 H     83  30  29     1.802287601292   100.83289129    60.27257294
 O     22  20  15     3.744805964270   151.55003018   305.44925614
 H     86  22  20     1.823757059409    84.17497223   355.07027148
 H     86  22  20     1.813152589068   110.17628692   246.36607384
 O     28  26  11     3.566779859777   171.64063957   249.78316863
 H     89  28  26     1.835467948530   108.71752982    94.69439814
 H     89  28  26     1.798916056197   122.70072585   343.00056339
 O     29  17  16     5.088138060668   126.24816641   127.90973880
 H     92  29  17     1.812364604420   126.90096452   347.71158018
 H     92  29  17     1.821307812972    35.06671097   290.17702506
 O     67  65   6     3.335513839747   137.81651807   222.04652333
 H     95  67  65     1.862602886468    93.45681667   105.06616935
 H     95  67  65     1.834202880207   133.21478581   214.71325727
 O     65   6   4     5.221871031282   109.03281866   236.67180366
 H     98  65   6     1.843137000465    20.35319932   103.46157535
 H     98  65   6     1.904502711877   107.41510455    25.42657292
 Q     64  62  52     6.357854322816   102.27825726    86.59759668
 Q    101  64  62     2.940270552609   142.43628397   109.76111869
 Q    101  64  62     1.623955479690   120.93740679   128.50215811
 Q     54  53   8    10.534168117305   147.29474781   167.98807611
 Q    104  54  53     2.900283310405    86.80521955   171.39771789
 Q    105 104  54     1.591975104080    25.99882134   162.43897018
 Q     46  44  23     5.968244596594   155.31802840   321.41195231
 Q    107  46  44     3.012794826114   119.23284688    28.47576774
 Q    108 107  46     1.633274456831    23.34893764   197.89531048
 Q     98  65   6     3.343320224286    98.25221017   291.99106749
 Q    110  98  65     2.869087243639   123.06968943   112.17112695
 Q    110  98  65     1.585343953005   148.44673592   122.47240659
 Q     91  89  28     4.734961394958   132.74367257   213.26537823
 Q    113  91  89     2.905880240280    75.74881824   194.92888024
 Q    113  91  89     1.550612127859    56.35548311   210.25083754
 Q    111 110  98     7.328629852355   138.00513628    76.83632677
 Q    116 111 110     2.981218916252   106.76542236   245.57360324
 Q    117 116 111     1.595672035869    22.03556164    48.80388193
 Q     48  47  37     3.856013843684   148.89272475   180.16657412
 Q    119  48  47     2.953902483481    75.44086872   236.41483636
 Q    120 119  48     1.620102673598    26.48196928   307.16446386
 Q     70  68  20    10.022908606317   151.66937683   210.82472831
 Q    122  70  68     3.059372648317    28.01340180   145.62133251
 Q    122  70  68     1.634148800821    18.75222976   196.86121268
 Q    117 116 111     8.526874854688    99.85040563   231.27328272
 Q    125 117 116     2.912140936225    62.12384758    31.30236784
 Q    125 117 116     1.597908437857    49.62876892    61.69595430
 Q     34  32  26     8.519626514309    92.93342908   150.97136273
 Q    128  34  32     2.649056352514     9.70010685   316.20127886
 Q    128  34  32     1.476044264862    21.23312331    89.85680241
 Q     58  56  18     4.837440534944   102.99759296   152.41825885
 Q    131  58  56     2.996393043993   144.35497087   113.14740413
 Q    131  58  56     1.606267213833   163.86738848    89.33703248
 Q     98  65   6     7.304665423101   167.97167691   227.06290537
 Q    134  98  99     2.754725545332    32.96576784   234.14942545
 Q    135 134  98     1.572111316178    28.83164475   160.70271515
 Q    132 131  58     9.874827153605    89.91978599     6.42178399
 Q    137 132 131     2.907538795266    59.28571667   332.48870656
 Q    137 132 131     1.567561715215    50.92850402   303.23473102
 Q     98  65   6     3.711616482767   119.26644581   113.82764209
 Q    140  98  65     2.876173108668   144.88479661    57.92318026
 Q    140  98  65     1.580719482830   170.62713153    52.27918290
 Q    107  46  44    10.920426321376    81.21479073   204.83774869
 Q    143 107  46     2.959216999934    89.31555274   334.02523907
 Q    144 143 107     1.577553517884    24.01559252   237.30906255
 Q    132 131  58    14.923943896847   114.44812080   236.25292124
 Q    146 132 131     2.963076115763    61.32661406   353.44356139
 Q    146 132 131     1.564254980146    38.36301978   349.05038661
 Q     65   6   4    10.177241107217   153.31184795    76.51252354
 Q    149  65   6     3.105136893167    78.62341885    22.03054525
 Q    149  65   6     1.649807757657    72.62853801    45.39995127
 Q    147 146 132     7.752461835309   137.21874032   111.91183344
 Q    152 147 146     2.677149076252    94.15008763   127.21514277
 Q    152 147 146     1.499804572631    79.39704257   151.31795793
 Q     54  53   8     3.638299496686   127.59503643   353.89172360
 Q    155  54  53     2.928831661798    83.26022059   202.13170417
 Q    156 155  54     1.593320435394    24.33154223   310.45694072
 Q     71  19  17     6.986391889216   136.00858131   247.98934849
 Q    158  71  19     2.823733985726    77.84059770   238.83327579
 Q    158  71  19     1.551187771836    94.47723811   262.02786499
 Q    153 152 147     7.699723859113   126.75225932    52.74600609
 Q    161 153 152     2.912202248973   124.01716472   135.49622070
 Q    161 153 152     1.595112445448   101.27935141   120.77313666
 Q    107  46  44     6.820236034248    91.03000588   167.68283051
 Q    164 107  46     2.910975748645   131.48384070   323.14603093
 Q    165 164 107     1.576194729072    24.67780829    78.09960553
 Q    149  65   6     4.472626872388   129.41473123   258.79694524
 Q    167 149  65     2.873999482257    65.02015160   300.74411387
 Q    167 149  65     1.582525761932    45.94979277   322.50340295
 Q    138 137 132     7.116468762590    83.04416753   143.62931274
 Q    170 138 137     2.910975748645    80.25403062   348.43036645
 Q    171 170 138     1.594664631726    25.48682353   337.38632242
 Q     37  35  26     4.795922399775   147.33105042   236.45609105
 Q    173  37  35     2.857300909203    97.24746425   225.97259903
 Q    173  37  35     1.571316086932    71.29655693   221.38726479
 Q     41  20  15     3.642566607748   119.81979315   226.84822585
 Q    176  41  20     2.834211230455   135.56286387   206.73883327
 Q    176  41  20     1.560712446879   160.26957306   193.66767967
 Q     83  30  29     5.312416445628   127.29847541   327.31866949
 Q    179  83  30     2.897942931485   145.81194029   244.33769603
 Q    179  83  30     1.600030124408   162.40542406   195.61107022
 Q     97  95  67     9.703720697097   116.72500646   104.00805106
 Q    182  97  95     2.816959926610    41.48575929   172.24020952
 Q    183 182  97     1.542877777561    25.91314617   306.46382233
 Q    150 149  65     7.230937724707    95.60959623   289.81305306
 Q    185 150 149     3.074799866673    80.42625592   273.63909470
 Q    186 185 150     1.630867593841    21.99761440   173.88117621
 Q    114 113  91     4.259394079088   127.15981404   189.28827737
 Q    188 114 113     2.805591054860    80.48456652   193.80514961
 Q    189 188 114     1.553832987381    25.71087463   347.72690195
 Q     47  37  35     3.475298327791    89.50349851   290.79966692
 Q    191  47  37     2.917653923307   144.89078527    72.16521228
 Q    192 191  47     1.581397079268    24.63961506   221.38990810
 Q    127 125 117     7.119152902062    96.25182181   119.35994631
 Q    194 127 125     2.693307270366    96.37628574   255.32942432
 Q    195 194 127     1.473986384459    27.23950427   241.26795415
 Q    182  97  95     6.380813568996    89.75844018   358.78804668
 Q    197 182  97     2.923767272681    78.09277270   346.36841192
 Q    198 197 182     1.582638585926    25.06932474   115.67082705
 Q    153 152 147     4.428455362583   124.71973101   274.39069006
 Q    200 153 152     2.985169217097    81.63415644   178.91426560
 Q    201 200 153     1.611150845708    24.96247160    41.64070622
 Q    108 107  46     6.530336857028    90.94224318   280.31688788
 Q    203 108 107     3.145074332843    74.94487043   287.43585862
 Q    203 108 107     1.673021409973    94.24006349   275.81584714
 Q    101  64  62     7.508659802456   111.57147351     1.79478017
 Q    206 101  64     3.064504262038   122.70567189   138.34278714
 Q    206 101  64     1.626262782032   100.01735332   132.91717701
 Q    115 113  91     4.358144407589   104.64037740    75.44872334
 Q    209 115 113     3.026985005072   162.74038645   290.12926156
 Q    209 115 113     1.609709496557   142.37846228   259.71995651
 Q     18  17  16     5.944863371483   110.28232014   132.46232690
 Q    212  18  17     2.902744828617   112.62534831   265.01241257
 Q    213 212  18     1.589505705972    25.83467269   268.28661297
 Q    183 182  97     6.770232338684    87.89890273   113.28090665
 Q    215 183 182     2.933035160153   110.47283496   276.60716665
 Q    216 215 183     1.585343953005    24.13207198   319.45816210
 Q    181 179  83     6.617307189093    91.18661636   198.89740341
 Q    218 181 179     3.028341405805    29.86099240   241.27969564
 Q    218 181 179     1.639820673276    52.36463430   251.79991596
 Q    141 140  98     7.809188929820   130.54469760   201.43334845
 Q    221 141 140     2.924377904728    99.49561969   259.88530591
 Q    222 221 141     1.615246107443    26.90154975    62.53707750
 Q    139 137 132     8.612715803412   135.58322489   263.88969358
 Q    224 139 137     3.078862074553    78.70095401   179.74821928
 Q    224 139 137     1.642757960147    94.87789492   163.84635574
 Q    111 110  98     4.272160507195   152.56348679   288.42772345
 Q    227 111 110     3.048849263865    76.17624840   129.64438438
 Q    228 227 111     1.632837109264    23.74979355   313.98320989
 Q    227 111 110     4.400790390587   122.37020472   240.54404139
 Q    230 227 111     2.841572585333    77.53399970    72.26844554
 Q    231 230 227     1.573019657329    26.81386319    24.56466501
 Q     64  62  52     4.731339893632   105.87866470   154.89793852
 Q    233  64  62     2.962835068286    98.28128467    43.34127649
 Q    234 233  64     1.599137125804    23.39442629   201.72002377
 Q    113  91  89     5.800012517720    82.58863062   350.84709772
 Q    236 113  91     2.850293416350    77.15972879   309.09313518
 Q    236 113  91     1.547499950222    95.54125080   325.26632745
 Q    160 158  71     6.848295549183   109.38176033    91.51355867
 Q    239 160 158     3.078862074553     8.87485914   195.43768275
 Q    239 160 158     1.656612008242    30.91752194   209.26129719
 Q     73  71  19     4.817875216105   146.41645501   144.82913768
 Q    242  73  71     2.899729180844   138.66769496     0.00000000
 Q    243 242  73     1.594328688891    24.85418046   342.24731625
 Q    203 108 107     4.117782191188    93.46263143    71.21954025
 Q    245 203 108     3.094653735854    88.58369186    40.73251381
 Q    246 245 203     1.668425922636    22.33218035   347.76072111
 Q     93  92  29     4.683509998930   130.46188114   183.87721870
 Q    248  93  92     2.850042830089    73.23787281   245.51037660
 Q    248  93  92     1.568927980770    59.31720230   219.74954548
 Q    246 245 203     3.908993404279   118.03573668    90.05999746
 Q    251 246 245     2.964281059132    69.92638773   221.09622346
 Q    251 246 245     1.622305397489    76.26953720   196.34175607
 Q    116 111 110     5.183329671497    64.33937421    97.06195398
 Q    254 116 111     2.762945050818    69.64571195   170.60423245
 Q    254 116 111     1.558078910922    45.14086978   187.79919097
 Q    150 149  65     4.217604567374   119.02229039   241.44529756
 Q    257 150 149     2.887573262183    74.66697277   138.38070634
 Q    258 257 150     1.561741752089    26.05408286    39.78702567
 Q    163 161 153     3.881720118125   122.69178605    35.05687484
 Q    260 163 161     3.032348085423   171.67419176   259.83557657
 Q    261 260 163     1.650132405804    23.41623353   212.85287443
 Q    258 257 150     5.987599566419   101.67567398   116.44199674
 Q    263 258 257     2.752910069089    55.03657870   342.79302842
 Q    263 258 257     1.525536944836    70.13204204     8.18236042
 Q    173  37  35     4.170904275029   156.03200052    40.32025598
 Q    266 173  37     2.973422671505    75.07934191     5.97816529
 Q    267 266 173     1.621644894484    24.19912604    23.45380046
 Q    198 197 182     4.004703770788   122.61195232    20.51944984
 Q    269 198 197     3.065844063424    96.89418398   161.64647005
 Q    270 269 198     1.646015464755    22.94861837    18.45785968
 Q    251 246 245     5.082801268841   130.43517207   353.98114098
 Q    272 251 246     3.063047291489    55.87828306   118.24992019
 Q    272 251 246     1.643735889370    37.78516790   101.13090317
 Q    124 122  70     6.680469211828   129.19425491   115.87316075
 Q    275 124 122     2.917286714958   141.80066802   222.35398494
 Q    276 275 124     1.585343953005    24.29598528    18.07743966
 Q    166 165 164     4.147335410909   115.25848362   257.40717964
 Q    278 166 165     2.880453453637   123.64835988    75.62124037
 Q    279 278 166     1.593208367841    27.23760322   145.49740857
 Q    239 160 158     4.100575082298   146.09207785    60.56239679
 Q    281 239 160     3.025805031923    74.73278401   293.94235671
 Q    282 281 239     1.604042465932    22.11873288   312.69936410
 Q    178 176  41     8.003653896417   107.42524507   153.17098300
 Q    284 178 176     2.954083817595   114.80736988   323.48142286
 Q    284 178 176     1.596566972583   128.55835404   344.53310190
 Q    220 218 181     4.209383521185    92.01309676   220.46473853
 Q    287 220 218     3.073405873689   122.55791597    23.53606569
 Q    287 220 218     1.633930258687   142.37354303     5.49836487
 Q    279 278 166     4.539946592145   142.38116143   336.45310698
 Q    290 279 278     2.916490938260    71.28795255   292.37867368
 Q    290 279 278     1.602260443478    55.75750880   270.51580130
 Q    210 209 115     9.206302760761   141.82075627   127.06205271
 Q    293 210 209     3.161495443628    72.04300471   120.55881897
 Q    293 210 209     1.659842323968    93.12534822   114.57190331
 Q    172 171 170     4.340861763146   119.32616719   216.62958563
 Q    296 172 171     2.813471587095   133.19489275    28.30154724
 Q    296 172 171     1.543803319203   154.74323205    53.49180114
 Q    120 119  48     5.261250057287    87.49908948   174.82205558
 Q    299 120 119     2.816199202879   106.16169789    31.09550328
 Q    300 299 120     1.531144696426    27.60797040   212.77721229
 Q    147 146 132     4.014812008564   140.32746387   224.15376807
 Q    302 147 146     2.788418821186    79.73398067   228.92880465
 Q    303 302 147     1.531611082272    26.75507695    55.14463665
 Q    132 131  58     8.780437141479   151.55153098   230.02892718
 Q    305 132 131     2.908030037305    77.07188098    53.42854123
 Q    305 132 131     1.589730355214    63.33595518    76.00968248
 Q    221 141 140     6.038377320030    56.38003363   178.98166106
 Q    308 221 141     3.111340969069    47.92830993   196.58533442
 Q    308 221 141     1.646774621985    62.60589104   176.81204268
 Q    108 107  46     5.438637066310   151.41192642    65.97028778
 Q    311 108 107     2.887573262183    54.52169652   292.30902566
 Q    312 311 108     1.562199003380    27.51677572   333.98955132
 Q     83  30  29     3.353931172946    81.11233525   298.09073360
 Q    314  83  30     2.977503253479   156.26871887    90.76614795
 Q    314  83  30     1.602817538326   160.15906552   156.22530278
 Q     52  50  27     4.984759413541   166.28916656    57.35963665
 Q    317  52  50     2.976783557238    67.54376431   186.19550268
 Q    317  52  50     1.586582371224    49.34717726   170.79175893
 Q    133 131  58     4.016012616917    79.88013188   279.99816184
 Q    320 133 131     2.993531386633   136.66870992   322.42388525
 Q    321 320 133     1.618228000850    22.55070295   122.02205691
 Q    163 161 153     3.766959428049   110.15633562   298.02764883
 Q    323 163 161     2.933704726457   132.96110677   151.99901629
 Q    324 323 163     1.599695308349    24.80893453   232.07594657
 Q    104  54  53     4.092075297544    43.01551060    11.40245978
 Q    326 104  54     2.951181134739    74.91511963   229.06855736
 Q    327 326 104     1.573473631265    23.39943463    57.41448341
 Q    157 156 155     3.539089274695   101.88859808   201.16172426
 Q    329 157 156     2.875676424624   152.42535887   323.31844864
 Q    329 157 156     1.574040914563   159.60947804   257.53417918
 Q    177 176  41     4.915322616584   137.21838237   289.58178749
 Q    332 177 176     2.935225900027    91.32468427   324.96610133
 Q    332 177 176     1.587144969153   110.16823878   307.99217233
 Q    305 132 131     4.633568404443   109.88872888   270.84985908
 Q    335 305 132     2.784189378304    60.54583721    38.92581855
 Q    336 335 305     1.536150923672    27.53528353    48.09462816
 Q    209 115 113     5.063549297738    76.59909056    41.29299231
 Q    338 209 115     3.102951027463    64.23798644   115.32167827
 Q    339 338 209     1.687685199708    23.52222974    65.79453761
 Q    222 221 141     6.767462577564   116.17467864   358.72448679
 Q    341 222 221     2.867281905135   146.24456842   313.73946584
 Q    342 341 222     1.591077584570    26.55892336   228.25495330
 Q    105 104  54     3.993944119364   142.34579540     4.77740498
 Q    344 105 104     2.864291258266    93.73535040   226.78512801
 Q    345 344 105     1.572111316178    26.15989805    14.23570750
 Q    330 329 157     4.868126717593   105.83215856   265.50252061
 Q    347 330 329     3.001632330062   147.34795086   178.78770222
 Q    347 330 329     1.622305397489   143.57979889   137.64269097
 Q    241 239 160     3.505836710311   100.89153692    79.99128083
 Q    350 241 239     2.915633705071   137.07899975   228.21010901
 Q    351 350 241     1.609487635968    25.95920779   129.19274778
 Q    141 140  98     4.660043189456   136.42443604   343.37513191
 Q    353 141 140     2.920895592101    67.34272592   235.27553008
 Q    353 141 140     1.582864209790    46.18680974   220.16226553
 Q    283 282 281     3.992334379170   123.95444514   216.12911177
 Q    356 283 282     2.974983554923   148.17752392   270.99770036
 Q    356 283 282     1.612147947925   168.17809177   233.19567650
 Q     70  68  20     4.531167654493   153.75754348    37.22778472
 Q    359  70  68     2.692047367594    64.86460248   123.25479617
 Q    359  70  68     1.498256110205    51.23551718   153.11678059
 Q     74  29  17     8.602821264937   119.85145904   236.26844604
 Q    362  74  29     2.738734129943    44.40101176   318.51798091
 Q    362  74  29     1.527876009296    59.98478527   288.42461701
 Q    193 192 191     4.051865446063    95.31469585   228.53785916
 Q    365 193 192     3.014868387057   174.76220076   209.75871212
 Q    366 365 193     1.628566815464    23.72686368   141.04073179
 Q    254 116 111     5.473196286302    96.91238417   296.00382599
 Q    368 254 116     3.038289430957    73.32098604   100.55943163
 Q    369 368 254     1.635459440358    22.31016211    89.05951515
 Q    223 222 221     3.901312028668    85.96724902   221.86572098
 Q    371 223 222     3.111111409105   147.47058244   165.57781771
 Q    372 371 223     1.612037189246    22.18907259   154.14912748
 Q    139 137 132     3.484072857487    99.90212362   327.20950243
 Q    374 139 137     2.907600205060   160.88746967   284.93319717
 Q    374 139 137     1.611040018478   160.84818965    11.85024660
 Q    184 183 182     4.002206182662   101.70507186   245.40904212
 Q    377 184 183     2.881507055142   160.41707459   329.08865533
 Q    378 377 184     1.583428128797    26.33217256   195.88108784
 Q    349 347 330     4.157784011550    93.14415233   268.80383645
 Q    380 349 347     2.887387751068   120.04547043   340.85164484
 Q    380 349 347     1.560483620186   134.01742274     7.20080213
 Q    244 243 242     3.829249198822    95.54519882   248.68955839
 Q    383 244 243     2.929136465851   105.77900010    85.17930971
 Q    384 383 244     1.566194257803    25.20976380   169.98755644
 Q    384 383 244     4.974289026277   125.22728182    64.53422898
 Q    386 384 383     2.879957507791   117.80865267    36.44045902
 Q    387 386 384     1.570406760417    25.15225797   253.34876665
 Q    315 314  83     5.118402683936   165.82985888   243.78693874
 Q    389 315 316     2.804508933280    48.15524167   209.95626715
 Q    389 315 316     1.527057744285    37.37236607   176.07402308
 Q    126 125 117     4.760422302994   119.74094164   250.78900704
 Q    392 126 125     2.717397269455    57.14925551    88.33100176
 Q    392 126 125     1.538125635493    54.60893807   122.54071176
 Q    391 389 315     3.913239110750   106.23716938   234.23497802
 Q    395 391 389     2.942455905539   152.76378503   236.03562684
 Q    395 391 389     1.590291839481   167.39967948   296.55216490
 Q    195 194 127     4.825059611680   127.72802409    50.83928007
 Q    398 195 194     3.079615894627    62.29416155   156.87985532
 Q    399 398 195     1.647533429408    21.11575441   299.00576576
 Q    317  52  50     4.829313357215   142.20239630   325.21478744
 Q    401 317  52     2.870207227425    79.17629740   163.95384865
 Q    401 317  52     1.571656948736    52.57728362   160.57945956
 Q    134  98  99     5.170292083787   104.05671376    73.41360720
 Q    404 134  98     2.813471587095    52.55396457   305.80415657
 Q    404 134  98     1.539286047303    27.08018578   290.26022653
 Q    127 125 117     3.290186320000    89.80930256   143.98919237
 Q    407 127 125     3.005793422526   143.10595144   120.00523620
 Q    408 407 127     1.623515621751    23.91569427   204.94939286
 Q    199 198 197     3.333746850183   101.71541628   109.21577328
 Q    410 199 198     2.978042911520   147.73311762   190.93684678
 Q    411 410 199     1.569496907061    21.99476493   178.48636921
 Q    196 195 194     3.757705093241    88.92127010   236.19090887
 Q    413 196 195     2.827651715520   131.83291990   143.58037090
 Q    414 413 196     1.556244257462    26.22786605   198.87054276
 Q    271 270 269     4.602482215480    83.67264875   113.60215979
 Q    416 271 270     2.893565045688   122.58287144    38.27794318
 Q    417 416 271     1.583991847042    24.84386347   153.04924741
 Q    183 182  97     3.865032797723   126.06345679   142.12559416
 Q    419 183 182     2.942213168704    81.08291659   267.77127669
 Q    420 419 183     1.601480185120    23.79542773   290.61315362
 Q    238 236 113     6.873773285385    87.50826877   202.85704335
 Q    422 238 236     2.908582585426   141.41616503   214.25116911
 Q    423 422 238     1.591975104080    24.83810736   304.13867379
 Q    382 380 349     3.502320757986   111.82187124    71.07358617
 Q    425 382 380     2.863168960335   134.22630649    70.09365620
 Q    425 382 380     1.575061509622   158.54515657    80.43936705
 Q    405 404 134     5.500921042386    85.12241769   123.83898367
 Q    428 405 404     3.020844111565    93.03036016   217.35260964
 Q    428 405 404     1.595224379236    74.92751999   230.29181255
 Q    226 224 139     3.613282874705   110.45189518   161.63904236
 Q    431 226 224     2.977743113571   129.90362981   242.34105280
 Q    432 431 226     1.591638593574    22.74311179   180.69980749
 Q    268 267 266     3.747999178842   101.70198194    93.71824311
 Q    434 268 267     3.047384808588   157.45272429   154.14381788
 Q    434 268 267     1.633820976657   147.54209505   198.37264711
 Q    151 149  65     3.421865656841    99.06591278    27.21477648
 Q    437 151 149     2.967471792839   138.54415386   265.38604878
 Q    438 437 151     1.609043823017    24.52986368   202.77273329
 Q     64  62  52     4.271826137303   140.23348736   254.91140988
 Q    440  64  62     2.884170329183    77.82039057   152.31358814
 Q    441 440  64     1.589842667931    25.19274854    24.51618729
 Q    307 305 132     3.798913584654   100.62442187    11.25356125
 Q    443 307 305     2.849040264644   120.72717563    42.64671707
 Q    443 307 305     1.541372587071   145.63998075    48.39513951
 Q    373 372 371     3.839726342600   102.80293493   240.98246212
 Q    446 373 372     3.015875030823   166.96422783    99.18283463
 Q    447 446 373     1.617676213062    22.43235659   127.30230643
 Q    428 405 404     4.652565610800    83.58298162   331.15367738
 Q    449 428 405     2.895847304955   148.73066027   109.93303332
 Q    450 449 428     1.590291839481    25.39383195    19.63928555
 Q    116 111 110     5.584164706982   122.46779060     8.92611645
 Q    452 116 111     3.039405811915    72.79671923   283.26668536
 Q    453 452 116     1.638186571551    23.16291543   208.39708521
 Q    444 443 307     3.761504497759   114.57168885   287.97147700
 Q    455 444 443     2.871015832886    91.17664465   180.28277929
 Q    455 444 443     1.572111316178    82.29212258   155.70463232
 Q    301 300 299     4.426761618381    99.85012401   269.20507162
 Q    458 301 300     3.050078862911   145.66973800   132.91074563
 Q    458 301 300     1.645147427534   132.49735169   162.23434852
 Q    319 317  52     4.151638430691    96.34664111   245.30721268
 Q    461 319 317     2.860673388554   163.21140626    13.13702124
 Q    462 461 319     1.556932505859    24.24560101   289.35354702
 Q    124 122  70     6.843861762654   105.68539487    31.52377539
 Q    464 124 122     3.105711865284     8.64503601   298.91300258
 Q    465 464 124     1.626152984727    22.42498364   168.50498179
 Q    181 179  83     3.297558566945   111.70855179   292.97304799
 Q    467 181 179     3.100821203947   154.17654622   103.89462343
 Q    468 467 181     1.639058295211    21.77219949   155.09386861
 Q    398 195 194     3.931220853618   160.22029013   286.77566801
 Q    470 398 195     2.879957507791    75.57293557    76.44508206
 Q    471 470 398     1.585906990262    26.05571056   302.41116189
 Q    178 176  41     3.891046606266   136.37085770   156.76722624
 Q    473 178 176     2.993233139989   133.15883970   262.14289227
 Q    473 178 176     1.608488884624   153.95225479   282.12794808
 Q    187 186 185     4.440695584047    86.08120493   260.24036255
 Q    476 187 186     2.829924037458   115.58843756    78.84147015
 Q    477 476 187     1.557964308376    26.53191279   190.75101515
 Q    403 401 317     3.886868534167    92.47595289    68.91606438
 Q    479 403 401     2.942213168704   146.91262984    76.60854633
 Q    479 403 401     1.606378370348   152.21166523    27.18394794
 Q    480 479 403     4.641884440576   113.06776035    24.43752694
 Q    482 480 479     2.716805838051    88.98592486   150.21777827
 Q    483 482 480     1.506338146905    26.55504825   351.72292429
 Q    342 341 222     4.640037720571   114.60696260    11.07759987
 Q    485 342 341     2.763461996433   107.78566405   104.75049848
 Q    485 342 341     1.519673532623    80.92630829   107.45100256
 Q    302 147 146     3.767054226519   117.82416863    78.06132142
 Q    488 302 147     2.953660687346    92.62502724    91.97906373
 Q    489 488 302     1.580606521849    24.58688845    55.63698828
 Q     85  83  30     5.324603097531   159.67702160   164.01868430
 Q    491  85  83     3.075438568959   109.52245409    20.01454049
 Q    491  85  83     1.647641801941   114.82907720   356.57203558
 Q     34  32  26     4.813203318032   158.96283256   128.12385267
 Q    494  34  32     2.837736996633    56.96489137   263.16015476
 Q    494  34  32     1.600476436864    36.17553343   236.54076982
 Q    491  85  83     4.089587408414    95.89997828   153.62902973
 Q    497 491  85     2.890107387348    91.97386595     4.99061930
 Q    497 491  85     1.575288218729    69.38744572    16.21650140
 Q     74  29  17     3.551528994156    88.17905871   149.77105544
 Q    500  74  29     3.134041145358   126.02123554   100.36118148
 Q    500  74  29     1.660165009839   147.29973846    91.40130976
 Q    273 272 251     4.335387604827    78.99763880   224.95149065
 Q    503 273 272     2.999906758013   129.76378940   201.32852493
 Q    503 273 272     1.617013819171   122.27615293   229.10191633
 Q    221 141 140     4.704697038370    52.35571804     6.95111430
 Q    506 221 141     2.778989900825   105.73387210    19.91313735
 Q    506 221 141     1.567675616158   105.33204881    48.66606368
 Q     35  26  11     3.745139711070    88.78780840   201.82276550
 Q    509  35  26     2.952632832864   119.23206480    72.34547081
 Q    509  35  26     1.581284166692   143.09601217    81.25418539
 Q    333 332 177     4.664447424240   147.33619867     2.22286793
 Q    512 333 332     3.070034444144    67.35555937   107.93213302
 Q    513 512 333     1.659196763955    22.71192622     3.39165927
 Q    506 221 141     4.318592750449   144.58623859   218.43270648
 Q    515 506 221     2.905818794138   138.12738210   154.51563644
 Q    516 515 506     1.600364870419    24.85666513   320.59414992
 Q    448 447 446     4.287221809135    87.92259757   247.90347539
 Q    518 448 447     3.091363238949   141.48491667   322.20919644
 Q    519 518 448     1.630101028537    20.63471612   204.13923231
 Q     58  56  18     4.079226756856    79.93350082   276.34779571
 Q    521  58  56     2.941909719496   158.05280252   236.91666016
 Q    522 521  58     1.569041782531    24.39517239   334.48661246
 Q    336 335 305     4.202931053745   142.31998044   235.35175973
 Q    524 336 335     3.037113849783    83.24576648   336.30810444
 Q    525 524 336     1.630320083974    22.75852046    50.23466510
 Q    421 420 419     3.695997079767    97.54713693   197.39969249
 Q    527 421 420     2.960242568264   155.85212580   215.64892904
 Q    527 421 420     1.624944724718   162.98760675   287.86016883
 Q     74  29  17     3.796468739024   167.06038899   284.11645072
 Q    530  74  76     2.820760467905   138.44315522    87.29091723
 Q    530  74  76     1.538241716067   151.59116827   127.33280562
 Q    395 391 389     4.221286125226    88.26070597   313.41069706
 Q    533 395 391     2.891774988745   169.70704564   337.63080793
 Q    533 395 391     1.581058317349   145.81295681   333.22024161
 Q    254 116 111     4.064976177773   152.65244350   127.07255309
 Q    536 254 116     2.967592130713    82.50209368   229.40633490
 Q    537 536 254     1.616461616915    24.03797291    76.22974950
 Q    348 347 330     4.726393576438   147.39356389    78.84079915
 Q    539 348 347     2.925659817181    63.17315372   307.92484604
 Q    540 539 348     1.596790628390    23.90289709    31.29689129
 Q    148 146 132     3.695079077693   114.74090632    26.55128209
 Q    542 148 146     2.821583243786   144.23163365   124.93225687
 Q    543 542 148     1.544497111457    25.78904940   223.71190113
 Q    538 537 536     3.608139972074   137.56475652   184.81196645
 Q    545 538 537     2.660020284891   132.90784364   139.69026321
 Q    546 545 538     1.505270957153    29.39450528   190.18084934
 Q    451 450 449     3.741228237300    91.25876703   262.98265114
 Q    548 451 450     2.753688276898   154.53364448    12.71796112
 Q    549 548 451     1.521786963574    26.70455071   143.66378670
 Q    522 521  58     4.984329557027   161.77501861   223.46461614
 Q    551 522 521     2.999668670175    81.99018884   307.16432915
 Q    551 522 521     1.638840407766    57.67295752   305.50992073
 Q    207 206 101     5.387874001580    79.81093359   184.34020755
 Q    554 207 206     2.915204993949   137.06800007   246.06451369
 Q    554 207 206     1.566194257803   121.79140940   274.26630000
 Q    365 193 192     4.394943995989    92.82648512   261.06506005
 Q    557 365 193     2.936138225882   102.95333018   235.30092693
 Q    557 365 193     1.604710214160   113.92452432   258.64136758
 Q    127 125 117     3.905611802871   108.05379985    13.24708044
 Q    560 127 125     2.999966277020   137.46859914    48.71387777
 Q    561 560 127     1.589730355214    22.98123477   233.76512683
 Q    464 124 122     4.531995095908   115.19715791   233.18164196
 Q    563 464 124     2.824871950884   113.79101826   318.37598262
 Q    563 464 124     1.563113104689   141.32950215   322.79158182
 Q    562 561 560     3.920122882935    92.83126975   171.19413561
 Q    566 562 561     2.776868804039   154.41942790    56.62428178
 Q    567 566 562     1.552453437254    26.81285078   206.09566305
 Q    344 105 104     3.875367128463   142.72605719    58.56578080
 Q    569 344 105     2.923767272681    85.18735777    15.39658096
 Q    570 569 344     1.569838163866    23.94158676    44.18156568
 Q    133 131  58     3.957115402662   111.44326082   221.77335574
 Q    572 133 131     2.791298857919   169.87676778    39.65089153
 Q    573 572 133     1.517557158398    26.01531539   151.84417794
 Q    178 176  41     3.757229897532    98.81715370   237.50060597
 Q    575 178 176     2.809152742436   146.00340065   292.43813101
 Q    576 575 178     1.526473000727    26.50293426   214.94011012
 Q    232 231 230     4.014278289591   117.59913595   107.10699140
 Q    578 232 231     2.805081873176   138.31857977   165.18801203
 Q    578 232 231     1.520965422717   163.80615446   172.39537513
 Q    529 527 421     4.235600978589    82.11503267   108.30724362
 Q    581 529 527     2.909257779501   139.28096284   120.37449742
 Q    581 529 527     1.604710214160   144.57628107    78.91944940
 Q    320 133 131     4.034023124946   133.95392909   151.50796325
 Q    584 320 133     2.856613434538   121.37355258   296.87677034
 Q    585 584 320     1.567903393219    25.48288167   157.56940481
 Q    503 273 272     4.022720524551    70.79242208    66.12923059
 Q    587 503 273     2.875490145989    66.92783087   167.39505812
 Q    587 503 273     1.558308090729    74.33428552   142.13181398
 Q    424 423 422     4.196426116371   108.26437161   215.33739987
 Q    590 424 423     2.866534535930   116.60979586   144.54691912
 Q    591 590 424     1.576081443793    25.98956518   170.03301675
 Q    214 213 212     3.789548816539   108.47797147   167.86982473
 Q    593 214 213     3.135465127051   150.49185110   267.62220334
 Q    594 593 214     1.677497872024    21.00524185   170.38062480
 Q    517 516 515     3.822388621427    92.50938118   224.75990019
 Q    596 517 516     2.675547910394   135.43894209   278.05689655
 Q    596 517 516     1.463043498266   140.70340980   319.91819599
 Q    389 315 316     3.730809497897   168.28620357   297.65233783
 Q    599 389 391     2.792513981605    86.26592514   165.32761016
 Q    599 389 391     1.540445584980    68.74966610   144.82752879
 Q    330 329 157     4.071866530743   104.77115981   124.47781352
 Q    602 330 329     2.741796607950    84.80818702   257.82405187
 Q    602 330 329     1.530211498292    70.25695234   232.76237621
 Q    238 236 113     3.896915873144   143.11515052   178.25335762
 Q    605 238 236     2.772042093545   130.29431617    54.81627931
 Q    605 238 236     1.500161683134   157.35093815    62.84877505
 Q    301 300 299     3.839679840764   110.27157397   149.12290560
 Q    608 301 300     3.134781696565   148.75496648   213.54675962
 Q    608 301 300     1.636441731145   168.41675932   195.50171098
 Q    388 387 386     3.475555207385    99.98839627   140.48859936
 Q    611 388 387     2.958854949770   141.39491553    53.34225540
 Q    611 388 387     1.609043823017   166.04664277    42.33841828
 Q    263 258 257     4.048514974661   117.79716052   240.53806729
 Q    614 263 258     2.883489260668    69.27963332   258.91190498
 Q    615 614 263     1.566194257803    24.26642278   263.32055250
 Q    567 566 562     4.106797077173   139.52424486    20.02503532
 Q    617 567 566     2.869585068176    90.83513845   205.19114173
 Q    617 567 566     1.532077326144    67.86058207   215.93013419
 Q    134  98  99     4.311682567288   118.98936656   184.61622396
 Q    620 134  98     2.889056922274   154.38861812   296.83168665
 Q    620 134  98     1.575401561048   138.29985189   260.77459116
 Q    607 605 238     3.978490654871   118.86406782   239.58559039
 Q    623 607 605     2.921262346806   123.27002995   122.13865190
 Q    624 623 607     1.613808415919    26.15275377   174.33556258
 Q    610 608 609     4.376705270189    90.89419964   274.87620119
 Q    626 610 608     2.916858246790    98.91499933     1.02244653
 Q    626 610 608     1.600922624895   118.32302467    17.99557800
 Q    481 479 403     3.817293565634    98.86084593   270.05656780
 Q    629 481 479     2.969035804758   147.55322858    35.76195958
 Q    630 629 481     1.595783930405    22.77653104   198.61621944

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 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
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Atom 108Q    basis set group =>   4
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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
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Atom 128Q    basis set group =>   4
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Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
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Atom 146Q    basis set group =>   4
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Atom 148Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
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Atom 152Q    basis set group =>   4
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Atom 156Q    basis set group =>   4
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Atom 160Q    basis set group =>   4
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Atom 162Q    basis set group =>   4
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Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
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Atom 168Q    basis set group =>   4
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Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
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Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
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Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
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Atom 194Q    basis set group =>   4
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Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
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Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
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Atom 210Q    basis set group =>   4
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Atom 212Q    basis set group =>   4
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Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
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Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
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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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 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

-------------------------------------
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 final001.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    631
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   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 = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.3 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    223298
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    265160
          la=0 lb=0:  58793 shell pairs
          la=1 lb=0:  64555 shell pairs
          la=1 lb=1:  17625 shell pairs
          la=2 lb=0:  33188 shell pairs
          la=2 lb=1:  18904 shell pairs
          la=2 lb=2:   4955 shell pairs
          la=3 lb=0:  13005 shell pairs
          la=3 lb=1:   7593 shell pairs
          la=3 lb=2:   3867 shell pairs
          la=3 lb=3:    813 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4770.321804159676 Eh

SHARK setup successfully completed in   7.7 seconds

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


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final001.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4770.3218041597 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                        ... 3.164e-06
Time for diagonalization                   ...    1.009 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.154 sec
Total time needed                          ...    2.203 sec

Time for model grid setup =    1.994 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 (   2.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    329.964094731
     EX              =   -285.892953172
     EC              =    -11.231314860
     EX+EC           =   -297.124268032
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.9 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                  ...   427059
Total number of batches                      ...     6850
Average number of points per batch           ...       62
Average number of grid points per atom       ...      677
Time for grid setup =    6.799 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                  ...    54414
Total number of batches                      ...     1074
Average number of points per batch           ...       50
Average number of grid points per atom       ...       86
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                  ...   118763
Total number of batches                      ...     2034
Average number of points per batch           ...       58
Average number of grid points per atom       ...      188
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                  ...   253771
Total number of batches                      ...     4140
Average number of points per batch           ...       61
Average number of grid points per atom       ...      402
UseSFitting                                  ... on

Time for X-Grid setup             =   12.146 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.205 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2617.3088285058   0.000000000000 1.03531129  0.00110006  0.3926887 0.7000
  1  -2618.8318729969  -1.523044491059 0.75580679  0.00078441  0.1527105 0.7000
                               ***Turning on DIIS***
  2  -2619.3118803384  -0.480007341540 0.36030834  0.00058528  0.0342598 0.0000
  3  -2620.1865283593  -0.874648020853 0.70203124  0.00067930  0.0898586 0.0000
  4  -2620.3491143563  -0.162585997034 0.16531314  0.00016585  0.0161990 0.0000
  5  -2620.3544483713  -0.005334015009 0.04391793  0.00004612  0.0044821 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  -2620.35478600  -0.0003376298  0.000189  0.000189  0.005589  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2620.35486788  -0.0000818754  0.000091  0.000321  0.013414  0.000035
  8  -2620.35487040  -0.0000025185  0.000098  0.000106  0.002048  0.000008
  9  -2620.35487564  -0.0000052428  0.000022  0.000061  0.004531  0.000009
 10  -2620.35487575  -0.0000001162  0.000018  0.000014  0.001377  0.000001
 11  -2620.35487593  -0.0000001785  0.000005  0.000018  0.001630  0.000003
 12  -2620.35487593   0.0000000066  0.000004  0.000003  0.002439  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.107773951 Eh
New exchange energy                            =    -58.107870482 Eh
Exchange energy change after final integration =     -0.000096531 Eh
Total energy after final integration           =  -2620.354972385 Eh
Final COS-X integration done in                =    73.875 sec

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

Total Energy       :        -2620.35497238 Eh          -71303.48380 eV

Components:
Nuclear Repulsion  :         4770.32180416 Eh          129807.05555 eV
Electronic Energy  :        -7390.67677654 Eh         -201110.53935 eV
One Electron Energy:       -13225.69542816 Eh         -359889.46903 eV
Two Electron Energy:         5835.01865161 Eh          158778.92968 eV
Max COSX asymmetry :            0.00001127 Eh               0.00031 eV

Virial components:
Potential Energy   :        -5055.52977226 Eh         -137567.95892 eV
Kinetic Energy     :         2435.17479988 Eh           66264.47513 eV
Virial Ratio       :            2.07604389


DFT components:
N(Alpha)           :      165.000289140391 electrons
N(Beta)            :      165.000289140391 electrons
N(Total)           :      330.000578280783 electrons
E(X)               :     -231.450183324432 Eh       
E(C)               :      -13.347660870774 Eh       
E(XC)              :     -244.797844195206 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    7.2150e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.7732e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3231e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7217e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.2214e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final001.orca.gbw) ****
             **** DENSITY final001.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final001.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final001.orca.gbw) ****
             **** DENSITY final001.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.180752      -521.9348 
   1   2.0000     -19.176188      -521.8106 
   2   2.0000     -19.172469      -521.7094 
   3   2.0000     -19.165269      -521.5135 
   4   2.0000     -19.159356      -521.3526 
   5   2.0000     -19.157304      -521.2967 
   6   2.0000     -19.157256      -521.2954 
   7   2.0000     -19.157207      -521.2941 
   8   2.0000     -19.155627      -521.2511 
   9   2.0000     -19.154042      -521.2080 
  10   2.0000     -19.153227      -521.1858 
  11   2.0000     -19.152557      -521.1676 
  12   2.0000     -19.148577      -521.0593 
  13   2.0000     -19.147126      -521.0198 
  14   2.0000     -19.146629      -521.0063 
  15   2.0000     -19.143042      -520.9087 
  16   2.0000     -19.142856      -520.9036 
  17   2.0000     -19.141459      -520.8656 
  18   2.0000     -19.137639      -520.7616 
  19   2.0000     -19.136482      -520.7302 
  20   2.0000     -19.134265      -520.6698 
  21   2.0000     -19.132293      -520.6162 
  22   2.0000     -19.131614      -520.5977 
  23   2.0000     -19.130279      -520.5614 
  24   2.0000     -19.128087      -520.5017 
  25   2.0000     -19.123924      -520.3884 
  26   2.0000     -19.121312      -520.3174 
  27   2.0000     -19.119700      -520.2735 
  28   2.0000     -19.119691      -520.2732 
  29   2.0000     -19.093000      -519.5469 
  30   2.0000     -10.225737      -278.2564 
  31   2.0000     -10.223982      -278.2087 
  32   2.0000     -10.177883      -276.9543 
  33   2.0000     -10.171258      -276.7740 
  34   2.0000      -1.071709       -29.1627 
  35   2.0000      -1.058791       -28.8112 
  36   2.0000      -1.051925       -28.6243 
  37   2.0000      -1.049576       -28.5604 
  38   2.0000      -1.046232       -28.4694 
  39   2.0000      -1.041353       -28.3367 
  40   2.0000      -1.038972       -28.2719 
  41   2.0000      -1.038190       -28.2506 
  42   2.0000      -1.035579       -28.1795 
  43   2.0000      -1.034060       -28.1382 
  44   2.0000      -1.032898       -28.1066 
  45   2.0000      -1.031209       -28.0606 
  46   2.0000      -1.029420       -28.0119 
  47   2.0000      -1.028716       -27.9928 
  48   2.0000      -1.027121       -27.9494 
  49   2.0000      -1.026672       -27.9372 
  50   2.0000      -1.025142       -27.8955 
  51   2.0000      -1.021341       -27.7921 
  52   2.0000      -1.019796       -27.7501 
  53   2.0000      -1.017229       -27.6802 
  54   2.0000      -1.011331       -27.5197 
  55   2.0000      -1.010787       -27.5049 
  56   2.0000      -1.009608       -27.4728 
  57   2.0000      -1.003543       -27.3078 
  58   2.0000      -0.997998       -27.1569 
  59   2.0000      -0.997777       -27.1509 
  60   2.0000      -0.996343       -27.1119 
  61   2.0000      -0.993369       -27.0310 
  62   2.0000      -0.990552       -26.9543 
  63   2.0000      -0.987491       -26.8710 
  64   2.0000      -0.803642       -21.8682 
  65   2.0000      -0.732925       -19.9439 
  66   2.0000      -0.646012       -17.5789 
  67   2.0000      -0.591753       -16.1024 
  68   2.0000      -0.581701       -15.8289 
  69   2.0000      -0.564975       -15.3737 
  70   2.0000      -0.563796       -15.3417 
  71   2.0000      -0.562839       -15.3156 
  72   2.0000      -0.562553       -15.3078 
  73   2.0000      -0.560821       -15.2607 
  74   2.0000      -0.557080       -15.1589 
  75   2.0000      -0.556164       -15.1340 
  76   2.0000      -0.554352       -15.0847 
  77   2.0000      -0.553105       -15.0508 
  78   2.0000      -0.552533       -15.0352 
  79   2.0000      -0.551674       -15.0118 
  80   2.0000      -0.549790       -14.9606 
  81   2.0000      -0.549370       -14.9491 
  82   2.0000      -0.546733       -14.8774 
  83   2.0000      -0.545513       -14.8442 
  84   2.0000      -0.545341       -14.8395 
  85   2.0000      -0.540912       -14.7190 
  86   2.0000      -0.538837       -14.6625 
  87   2.0000      -0.537883       -14.6365 
  88   2.0000      -0.536718       -14.6049 
  89   2.0000      -0.536069       -14.5872 
  90   2.0000      -0.530987       -14.4489 
  91   2.0000      -0.525043       -14.2872 
  92   2.0000      -0.520923       -14.1750 
  93   2.0000      -0.519590       -14.1388 
  94   2.0000      -0.516143       -14.0450 
  95   2.0000      -0.515641       -14.0313 
  96   2.0000      -0.508639       -13.8408 
  97   2.0000      -0.507424       -13.8077 
  98   2.0000      -0.479727       -13.0540 
  99   2.0000      -0.470362       -12.7992 
 100   2.0000      -0.469628       -12.7792 
 101   2.0000      -0.458047       -12.4641 
 102   2.0000      -0.449371       -12.2280 
 103   2.0000      -0.442365       -12.0374 
 104   2.0000      -0.436501       -11.8778 
 105   2.0000      -0.433193       -11.7878 
 106   2.0000      -0.432394       -11.7661 
 107   2.0000      -0.430973       -11.7274 
 108   2.0000      -0.429802       -11.6955 
 109   2.0000      -0.428595       -11.6627 
 110   2.0000      -0.426081       -11.5943 
 111   2.0000      -0.425880       -11.5888 
 112   2.0000      -0.422884       -11.5073 
 113   2.0000      -0.419158       -11.4059 
 114   2.0000      -0.418017       -11.3748 
 115   2.0000      -0.415422       -11.3042 
 116   2.0000      -0.414220       -11.2715 
 117   2.0000      -0.412627       -11.2281 
 118   2.0000      -0.408958       -11.1283 
 119   2.0000      -0.403281       -10.9738 
 120   2.0000      -0.401808       -10.9338 
 121   2.0000      -0.400946       -10.9103 
 122   2.0000      -0.398597       -10.8464 
 123   2.0000      -0.393109       -10.6970 
 124   2.0000      -0.389566       -10.6006 
 125   2.0000      -0.389496       -10.5987 
 126   2.0000      -0.387293       -10.5388 
 127   2.0000      -0.383433       -10.4337 
 128   2.0000      -0.381038       -10.3686 
 129   2.0000      -0.377262       -10.2658 
 130   2.0000      -0.375265       -10.2115 
 131   2.0000      -0.366724        -9.9791 
 132   2.0000      -0.364437        -9.9168 
 133   2.0000      -0.363033        -9.8786 
 134   2.0000      -0.362285        -9.8583 
 135   2.0000      -0.354369        -9.6429 
 136   2.0000      -0.353088        -9.6080 
 137   2.0000      -0.352543        -9.5932 
 138   2.0000      -0.351637        -9.5685 
 139   2.0000      -0.351573        -9.5668 
 140   2.0000      -0.349039        -9.4978 
 141   2.0000      -0.348446        -9.4817 
 142   2.0000      -0.347234        -9.4487 
 143   2.0000      -0.345822        -9.4103 
 144   2.0000      -0.343330        -9.3425 
 145   2.0000      -0.342718        -9.3258 
 146   2.0000      -0.340333        -9.2609 
 147   2.0000      -0.338423        -9.2090 
 148   2.0000      -0.337076        -9.1723 
 149   2.0000      -0.335525        -9.1301 
 150   2.0000      -0.331835        -9.0297 
 151   2.0000      -0.331506        -9.0207 
 152   2.0000      -0.329771        -8.9735 
 153   2.0000      -0.329647        -8.9702 
 154   2.0000      -0.326717        -8.8904 
 155   2.0000      -0.325498        -8.8573 
 156   2.0000      -0.322262        -8.7692 
 157   2.0000      -0.321241        -8.7414 
 158   2.0000      -0.313596        -8.5334 
 159   2.0000      -0.312510        -8.5038 
 160   2.0000      -0.312059        -8.4916 
 161   2.0000      -0.308331        -8.3901 
 162   2.0000      -0.296511        -8.0685 
 163   2.0000      -0.292405        -7.9567 
 164   2.0000      -0.291209        -7.9242 
 165   0.0000      -0.040218        -1.0944 
 166   0.0000      -0.034572        -0.9407 
 167   0.0000      -0.026774        -0.7286 
 168   0.0000      -0.011249        -0.3061 
 169   0.0000      -0.008434        -0.2295 
 170   0.0000      -0.006257        -0.1703 
 171   0.0000      -0.002304        -0.0627 
 172   0.0000       0.001406         0.0383 
 173   0.0000       0.005951         0.1619 
 174   0.0000       0.012244         0.3332 
 175   0.0000       0.019106         0.5199 
 176   0.0000       0.019596         0.5332 
 177   0.0000       0.023146         0.6298 
 178   0.0000       0.031169         0.8481 
 179   0.0000       0.034388         0.9357 
 180   0.0000       0.037068         1.0087 
 181   0.0000       0.040342         1.0978 
 182   0.0000       0.041182         1.1206 
 183   0.0000       0.047840         1.3018 
 184   0.0000       0.050915         1.3855 
 185   0.0000       0.052924         1.4401 
 186   0.0000       0.054459         1.4819 
 187   0.0000       0.056628         1.5409 
 188   0.0000       0.058545         1.5931 
 189   0.0000       0.059340         1.6147 
 190   0.0000       0.063619         1.7311 
 191   0.0000       0.066435         1.8078 
 192   0.0000       0.068480         1.8634 
 193   0.0000       0.072199         1.9646 
 194   0.0000       0.074171         2.0183 
 195   0.0000       0.076244         2.0747 
 196   0.0000       0.078082         2.1247 
 197   0.0000       0.080213         2.1827 
 198   0.0000       0.083178         2.2634 
 199   0.0000       0.085242         2.3196 
 200   0.0000       0.086209         2.3459 
 201   0.0000       0.087401         2.3783 
 202   0.0000       0.090690         2.4678 
 203   0.0000       0.091631         2.4934 
 204   0.0000       0.093403         2.5416 
 205   0.0000       0.098422         2.6782 
 206   0.0000       0.103809         2.8248 
 207   0.0000       0.104366         2.8399 
 208   0.0000       0.105045         2.8584 
 209   0.0000       0.107156         2.9159 
 210   0.0000       0.108285         2.9466 
 211   0.0000       0.110184         2.9983 
 212   0.0000       0.111393         3.0311 
 213   0.0000       0.112834         3.0704 
 214   0.0000       0.114049         3.1034 
 215   0.0000       0.116012         3.1569 
 216   0.0000       0.118144         3.2149 
 217   0.0000       0.118656         3.2288 
 218   0.0000       0.120551         3.2804 
 219   0.0000       0.122137         3.3235 
 220   0.0000       0.123850         3.3701 
 221   0.0000       0.124409         3.3853 
 222   0.0000       0.125890         3.4257 
 223   0.0000       0.128446         3.4952 
 224   0.0000       0.129618         3.5271 
 225   0.0000       0.131454         3.5770 
 226   0.0000       0.132523         3.6061 
 227   0.0000       0.133461         3.6317 
 228   0.0000       0.135151         3.6777 
 229   0.0000       0.135707         3.6928 
 230   0.0000       0.138505         3.7689 
 231   0.0000       0.140034         3.8105 
 232   0.0000       0.140128         3.8131 
 233   0.0000       0.142123         3.8674 
 234   0.0000       0.143284         3.8990 
 235   0.0000       0.144360         3.9282 
 236   0.0000       0.146007         3.9731 
 237   0.0000       0.148173         4.0320 
 238   0.0000       0.149319         4.0632 
 239   0.0000       0.149975         4.0810 
 240   0.0000       0.151392         4.1196 
 241   0.0000       0.153906         4.1880 
 242   0.0000       0.154101         4.1933 
 243   0.0000       0.156805         4.2669 
 244   0.0000       0.157607         4.2887 
 245   0.0000       0.158468         4.3121 
 246   0.0000       0.161281         4.3887 
 247   0.0000       0.162476         4.4212 
 248   0.0000       0.163431         4.4472 
 249   0.0000       0.164349         4.4722 
 250   0.0000       0.165208         4.4955 
 251   0.0000       0.166903         4.5417 
 252   0.0000       0.167436         4.5562 
 253   0.0000       0.170846         4.6489 
 254   0.0000       0.172534         4.6949 
 255   0.0000       0.173230         4.7138 
 256   0.0000       0.174174         4.7395 
 257   0.0000       0.177332         4.8255 
 258   0.0000       0.178087         4.8460 
 259   0.0000       0.179007         4.8710 
 260   0.0000       0.180662         4.9161 
 261   0.0000       0.181059         4.9269 
 262   0.0000       0.182132         4.9561 
 263   0.0000       0.185895         5.0585 
 264   0.0000       0.187176         5.0933 
 265   0.0000       0.190946         5.1959 
 266   0.0000       0.191782         5.2187 
 267   0.0000       0.192595         5.2408 
 268   0.0000       0.193257         5.2588 
 269   0.0000       0.194867         5.3026 
 270   0.0000       0.196665         5.3515 
 271   0.0000       0.196976         5.3600 
 272   0.0000       0.199274         5.4225 
 273   0.0000       0.199677         5.4335 
 274   0.0000       0.201469         5.4823 
 275   0.0000       0.203648         5.5415 
 276   0.0000       0.205214         5.5842 
 277   0.0000       0.207632         5.6499 
 278   0.0000       0.208621         5.6769 
 279   0.0000       0.209336         5.6963 
 280   0.0000       0.211229         5.7478 
 281   0.0000       0.212120         5.7721 
 282   0.0000       0.212831         5.7914 
 283   0.0000       0.214912         5.8481 
 284   0.0000       0.217451         5.9171 
 285   0.0000       0.219659         5.9772 
 286   0.0000       0.220409         5.9976 
 287   0.0000       0.222346         6.0503 
 288   0.0000       0.223019         6.0687 
 289   0.0000       0.224938         6.1209 
 290   0.0000       0.225673         6.1409 
 291   0.0000       0.228515         6.2182 
 292   0.0000       0.228940         6.2298 
 293   0.0000       0.231675         6.3042 
 294   0.0000       0.232450         6.3253 
 295   0.0000       0.232807         6.3350 
 296   0.0000       0.233005         6.3404 
 297   0.0000       0.235161         6.3991 
 298   0.0000       0.237691         6.4679 
 299   0.0000       0.239871         6.5272 
 300   0.0000       0.243889         6.6366 
 301   0.0000       0.244862         6.6630 
 302   0.0000       0.245783         6.6881 
 303   0.0000       0.246848         6.7171 
 304   0.0000       0.248235         6.7548 
 305   0.0000       0.249900         6.8001 
 306   0.0000       0.252509         6.8711 
 307   0.0000       0.253727         6.9043 
 308   0.0000       0.255688         6.9576 
 309   0.0000       0.258609         7.0371 
 310   0.0000       0.260269         7.0823 
 311   0.0000       0.260383         7.0854 
 312   0.0000       0.260763         7.0957 
 313   0.0000       0.264295         7.1918 
 314   0.0000       0.265669         7.2292 
 315   0.0000       0.266986         7.2651 
 316   0.0000       0.268642         7.3101 
 317   0.0000       0.270014         7.3474 
 318   0.0000       0.272182         7.4064 
 319   0.0000       0.274176         7.4607 
 320   0.0000       0.275358         7.4929 
 321   0.0000       0.276938         7.5359 
 322   0.0000       0.278904         7.5894 
 323   0.0000       0.280841         7.6421 
 324   0.0000       0.281895         7.6707 
 325   0.0000       0.284023         7.7287 
 326   0.0000       0.286035         7.7834 
 327   0.0000       0.286570         7.7980 
 328   0.0000       0.289495         7.8776 
 329   0.0000       0.294657         8.0180 
 330   0.0000       0.295101         8.0301 
 331   0.0000       0.297428         8.0934 
 332   0.0000       0.299028         8.1370 
 333   0.0000       0.299562         8.1515 
 334   0.0000       0.301474         8.2035 
 335   0.0000       0.305520         8.3136 
 336   0.0000       0.305735         8.3195 
 337   0.0000       0.309688         8.4270 
 338   0.0000       0.310489         8.4488 
 339   0.0000       0.311403         8.4737 
 340   0.0000       0.314584         8.5603 
 341   0.0000       0.317301         8.6342 
 342   0.0000       0.320017         8.7081 
 343   0.0000       0.321216         8.7407 
 344   0.0000       0.324353         8.8261 
 345   0.0000       0.325447         8.8559 
 346   0.0000       0.327824         8.9205 
 347   0.0000       0.329694         8.9714 
 348   0.0000       0.331450         9.0192 
 349   0.0000       0.332814         9.0563 
 350   0.0000       0.336552         9.1580 
 351   0.0000       0.339199         9.2301 
 352   0.0000       0.342037         9.3073 
 353   0.0000       0.342072         9.3083 
 354   0.0000       0.344939         9.3863 
 355   0.0000       0.347507         9.4561 
 356   0.0000       0.350619         9.5408 
 357   0.0000       0.351943         9.5768 
 358   0.0000       0.355454         9.6724 
 359   0.0000       0.355881         9.6840 
 360   0.0000       0.359762         9.7896 
 361   0.0000       0.360759         9.8168 
 362   0.0000       0.366366         9.9693 
 363   0.0000       0.368793        10.0354 
 364   0.0000       0.370586        10.0842 
 365   0.0000       0.371892        10.1197 
 366   0.0000       0.373186        10.1549 
 367   0.0000       0.374465        10.1897 
 368   0.0000       0.377172        10.2634 
 369   0.0000       0.381556        10.3827 
 370   0.0000       0.383910        10.4467 
 371   0.0000       0.387467        10.5435 
 372   0.0000       0.389013        10.5856 
 373   0.0000       0.391745        10.6599 
 374   0.0000       0.395779        10.7697 
 375   0.0000       0.397146        10.8069 
 376   0.0000       0.401219        10.9177 
 377   0.0000       0.404600        11.0097 
 378   0.0000       0.407177        11.0798 
 379   0.0000       0.409581        11.1453 
 380   0.0000       0.413899        11.2628 
 381   0.0000       0.417046        11.3484 
 382   0.0000       0.418137        11.3781 
 383   0.0000       0.421165        11.4605 
 384   0.0000       0.423824        11.5328 
 385   0.0000       0.425495        11.5783 
 386   0.0000       0.426679        11.6105 
 387   0.0000       0.429341        11.6830 
 388   0.0000       0.432824        11.7777 
 389   0.0000       0.434179        11.8146 
 390   0.0000       0.436697        11.8831 
 391   0.0000       0.438523        11.9328 
 392   0.0000       0.439414        11.9571 
 393   0.0000       0.443872        12.0784 
 394   0.0000       0.446186        12.1413 
 395   0.0000       0.447324        12.1723 
 396   0.0000       0.448747        12.2110 
 397   0.0000       0.450253        12.2520 
 398   0.0000       0.451262        12.2795 
 399   0.0000       0.454129        12.3575 
 400   0.0000       0.456443        12.4204 
 401   0.0000       0.458670        12.4810 
 402   0.0000       0.460896        12.5416 
 403   0.0000       0.462285        12.5794 
 404   0.0000       0.465039        12.6544 
 405   0.0000       0.466773        12.7015 
 406   0.0000       0.469221        12.7682 
 407   0.0000       0.472266        12.8510 
 408   0.0000       0.473829        12.8935 
 409   0.0000       0.474281        12.9058 
 410   0.0000       0.476510        12.9665 
 411   0.0000       0.480153        13.0656 
 412   0.0000       0.482576        13.1316 
 413   0.0000       0.483597        13.1593 
 414   0.0000       0.484519        13.1844 
 415   0.0000       0.485137        13.2013 
 416   0.0000       0.488376        13.2894 
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 1305   0.0000       2.603731        70.8511 
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 1307   0.0000       2.608818        70.9895 
 1308   0.0000       2.618671        71.2577 
 1309   0.0000       2.627199        71.4897 
 1310   0.0000       2.632335        71.6295 
 1311   0.0000       2.633689        71.6663 
 1312   0.0000       2.636368        71.7392 
 1313   0.0000       2.639765        71.8316 
 1314   0.0000       2.645770        71.9950 
 1315   0.0000       2.652860        72.1880 
 1316   0.0000       2.656139        72.2772 
 1317   0.0000       2.660853        72.4055 
 1318   0.0000       2.668310        72.6084 
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 1320   0.0000       2.683742        73.0283 
 1321   0.0000       2.685696        73.0815 
 1322   0.0000       2.690715        73.2181 
 1323   0.0000       2.693419        73.2917 
 1324   0.0000       2.697384        73.3996 
 1325   0.0000       2.708635        73.7057 
 1326   0.0000       2.713566        73.8399 
 1327   0.0000       2.716650        73.9238 
 1328   0.0000       2.724750        74.1442 
 1329   0.0000       2.730498        74.3006 
 1330   0.0000       2.736717        74.4698 
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 1333   0.0000       2.752256        74.8927 
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 1335   0.0000       2.772388        75.4405 
 1336   0.0000       2.778370        75.6033 
 1337   0.0000       2.783110        75.7323 
 1338   0.0000       2.802346        76.2557 
 1339   0.0000       2.806144        76.3591 
 1340   0.0000       2.809057        76.4383 
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 1343   0.0000       2.844537        77.4038 
 1344   0.0000       2.857526        77.7572 
 1345   0.0000       2.870383        78.1071 
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 1347   0.0000       2.920404        79.4682 
 1348   0.0000       2.949560        80.2616 
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 1350   0.0000       2.980497        81.1034 
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 1355   0.0000       3.062667        83.3394 
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 1365   0.0000       3.190474        86.8172 
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 1380   0.0000       3.286393        89.4273 
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 1383   0.0000       3.296534        89.7033 
 1384   0.0000       3.299221        89.7764 
 1385   0.0000       3.304491        89.9198 
 1386   0.0000       3.308987        90.0421 
 1387   0.0000       3.312445        90.1362 
 1388   0.0000       3.314150        90.1826 
 1389   0.0000       3.318575        90.3030 
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 1397   0.0000       3.350476        91.1711 
 1398   0.0000       3.351456        91.1978 
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 1400   0.0000       3.360014        91.4306 
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 1424   0.0000       3.434764        93.4647 
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 1545   0.0000       3.798213       103.3546 
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 1547   0.0000       3.805721       103.5589 
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 1566   0.0000       3.857956       104.9803 
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 1705   0.0000       4.167749       113.4102 
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 1712   0.0000       4.189099       113.9912 
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 1720   0.0000       4.215527       114.7103 
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 1722   0.0000       4.221203       114.8648 
 1723   0.0000       4.223306       114.9220 
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 1726   0.0000       4.233283       115.1935 
 1727   0.0000       4.237908       115.3193 
 1728   0.0000       4.241047       115.4048 
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 1741   0.0000       4.278280       116.4179 
 1742   0.0000       4.283043       116.5475 
 1743   0.0000       4.285257       116.6078 
 1744   0.0000       4.288088       116.6848 
 1745   0.0000       4.292095       116.7938 
 1746   0.0000       4.294541       116.8604 
 1747   0.0000       4.302508       117.0772 
 1748   0.0000       4.305085       117.1473 
 1749   0.0000       4.309150       117.2579 
 1750   0.0000       4.311060       117.3099 
 1751   0.0000       4.314235       117.3963 
 1752   0.0000       4.320614       117.5699 
 1753   0.0000       4.323303       117.6430 
 1754   0.0000       4.327756       117.7642 
 1755   0.0000       4.330836       117.8481 
 1756   0.0000       4.336826       118.0110 
 1757   0.0000       4.342463       118.1644 
 1758   0.0000       4.344181       118.2112 
 1759   0.0000       4.349462       118.3549 
 1760   0.0000       4.352676       118.4423 
 1761   0.0000       4.354499       118.4920 
 1762   0.0000       4.361041       118.6700 
 1763   0.0000       4.363616       118.7400 
 1764   0.0000       4.368521       118.8735 
 1765   0.0000       4.374792       119.0441 
 1766   0.0000       4.380546       119.2007 
 1767   0.0000       4.382428       119.2519 
 1768   0.0000       4.391908       119.5099 
 1769   0.0000       4.400738       119.7502 
 1770   0.0000       4.404083       119.8412 
 1771   0.0000       4.405671       119.8844 
 1772   0.0000       4.410590       120.0183 
 1773   0.0000       4.419340       120.2564 
 1774   0.0000       4.421391       120.3122 
 1775   0.0000       4.426550       120.4526 
 1776   0.0000       4.437440       120.7489 
 1777   0.0000       4.440700       120.8376 
 1778   0.0000       4.445188       120.9597 
 1779   0.0000       4.450089       121.0931 
 1780   0.0000       4.452968       121.1714 
 1781   0.0000       4.461512       121.4039 
 1782   0.0000       4.462382       121.4276 
 1783   0.0000       4.467227       121.5594 
 1784   0.0000       4.478695       121.8715 
 1785   0.0000       4.484229       122.0221 
 1786   0.0000       4.486408       122.0814 
 1787   0.0000       4.492861       122.2570 
 1788   0.0000       4.494390       122.2986 
 1789   0.0000       4.503892       122.5571 
 1790   0.0000       4.512197       122.7831 
 1791   0.0000       4.515652       122.8771 
 1792   0.0000       4.517848       122.9369 
 1793   0.0000       4.535321       123.4124 
 1794   0.0000       4.542784       123.6154 
 1795   0.0000       4.549610       123.8012 
 1796   0.0000       4.552577       123.8819 
 1797   0.0000       4.557277       124.0098 
 1798   0.0000       4.563566       124.1809 
 1799   0.0000       4.574987       124.4917 
 1800   0.0000       4.579863       124.6244 
 1801   0.0000       4.588282       124.8535 
 1802   0.0000       4.589995       124.9001 
 1803   0.0000       4.595031       125.0371 
 1804   0.0000       4.600816       125.1946 
 1805   0.0000       4.607030       125.3636 
 1806   0.0000       4.617121       125.6383 
 1807   0.0000       4.619711       125.7087 
 1808   0.0000       4.623887       125.8224 
 1809   0.0000       4.633290       126.0782 
 1810   0.0000       4.635879       126.1487 
 1811   0.0000       4.641633       126.3052 
 1812   0.0000       4.643053       126.3439 
 1813   0.0000       4.649554       126.5208 
 1814   0.0000       4.654152       126.6459 
 1815   0.0000       4.661202       126.8377 
 1816   0.0000       4.662517       126.8735 
 1817   0.0000       4.667180       127.0004 
 1818   0.0000       4.668735       127.0427 
 1819   0.0000       4.670251       127.0840 
 1820   0.0000       4.675446       127.2253 
 1821   0.0000       4.678231       127.3011 
 1822   0.0000       4.679403       127.3330 
 1823   0.0000       4.682031       127.4045 
 1824   0.0000       4.688308       127.5753 
 1825   0.0000       4.689285       127.6019 
 1826   0.0000       4.693022       127.7036 
 1827   0.0000       4.695818       127.7797 
 1828   0.0000       4.700415       127.9048 
 1829   0.0000       4.702146       127.9519 
 1830   0.0000       4.705354       128.0392 
 1831   0.0000       4.709181       128.1433 
 1832   0.0000       4.710559       128.1808 
 1833   0.0000       4.719642       128.4280 
 1834   0.0000       4.720392       128.4484 
 1835   0.0000       4.722975       128.5187 
 1836   0.0000       4.728170       128.6600 
 1837   0.0000       4.729785       128.7040 
 1838   0.0000       4.731425       128.7486 
 1839   0.0000       4.734454       128.8310 
 1840   0.0000       4.738372       128.9377 
 1841   0.0000       4.741742       129.0294 
 1842   0.0000       4.743787       129.0850 
 1843   0.0000       4.746745       129.1655 
 1844   0.0000       4.750522       129.2683 
 1845   0.0000       4.750980       129.2807 
 1846   0.0000       4.754504       129.3766 
 1847   0.0000       4.756669       129.4356 
 1848   0.0000       4.758910       129.4965 
 1849   0.0000       4.761571       129.5689 
 1850   0.0000       4.762653       129.5984 
 1851   0.0000       4.765542       129.6770 
 1852   0.0000       4.771607       129.8420 
 1853   0.0000       4.772680       129.8712 
 1854   0.0000       4.776060       129.9632 
 1855   0.0000       4.781657       130.1155 
 1856   0.0000       4.783570       130.1676 
 1857   0.0000       4.784465       130.1919 
 1858   0.0000       4.785143       130.2104 
 1859   0.0000       4.787147       130.2649 
 1860   0.0000       4.788736       130.3081 
 1861   0.0000       4.791630       130.3869 
 1862   0.0000       4.794212       130.4571 
 1863   0.0000       4.798231       130.5665 
 1864   0.0000       4.798317       130.5688 
 1865   0.0000       4.800101       130.6174 
 1866   0.0000       4.805811       130.7728 
 1867   0.0000       4.806861       130.8013 
 1868   0.0000       4.812879       130.9651 
 1869   0.0000       4.813927       130.9936 
 1870   0.0000       4.817089       131.0797 
 1871   0.0000       4.821775       131.2072 
 1872   0.0000       4.825721       131.3145 
 1873   0.0000       4.828283       131.3843 
 1874   0.0000       4.829864       131.4273 
 1875   0.0000       4.834191       131.5450 
 1876   0.0000       4.836466       131.6069 
 1877   0.0000       4.840220       131.7091 
 1878   0.0000       4.843093       131.7873 
 1879   0.0000       4.844635       131.8292 
 1880   0.0000       4.846902       131.8909 
 1881   0.0000       4.852708       132.0489 
 1882   0.0000       4.854939       132.1096 
 1883   0.0000       4.856662       132.1565 
 1884   0.0000       4.861992       132.3015 
 1885   0.0000       4.862642       132.3192 
 1886   0.0000       4.865416       132.3947 
 1887   0.0000       4.872313       132.5824 
 1888   0.0000       4.875402       132.6664 
 1889   0.0000       4.879378       132.7746 
 1890   0.0000       4.884854       132.9236 
 1891   0.0000       4.888711       133.0286 
 1892   0.0000       4.890892       133.0879 
 1893   0.0000       4.892634       133.1353 
 1894   0.0000       4.897887       133.2783 
 1895   0.0000       4.898345       133.2907 
 1896   0.0000       4.904163       133.4491 
 1897   0.0000       4.907684       133.5449 
 1898   0.0000       4.908523       133.5677 
 1899   0.0000       4.910262       133.6150 
 1900   0.0000       4.913486       133.7028 
 1901   0.0000       4.915434       133.7558 
 1902   0.0000       4.915701       133.7630 
 1903   0.0000       4.920967       133.9063 
 1904   0.0000       4.924210       133.9946 
 1905   0.0000       4.928020       134.0982 
 1906   0.0000       4.929257       134.1319 
 1907   0.0000       4.933239       134.2403 
 1908   0.0000       4.933881       134.2577 
 1909   0.0000       4.940180       134.4291 
 1910   0.0000       4.945154       134.5645 
 1911   0.0000       4.947011       134.6150 
 1912   0.0000       4.951331       134.7326 
 1913   0.0000       4.954406       134.8162 
 1914   0.0000       4.959790       134.9628 
 1915   0.0000       4.962737       135.0429 
 1916   0.0000       4.965057       135.1061 
 1917   0.0000       4.973698       135.3412 
 1918   0.0000       4.976878       135.4277 
 1919   0.0000       4.980061       135.5144 
 1920   0.0000       4.986133       135.6796 
 1921   0.0000       4.988178       135.7352 
 1922   0.0000       4.990637       135.8021 
 1923   0.0000       4.991660       135.8300 
 1924   0.0000       4.999180       136.0346 
 1925   0.0000       5.003760       136.1592 
 1926   0.0000       5.011032       136.3571 
 1927   0.0000       5.017104       136.5224 
 1928   0.0000       5.021620       136.6452 
 1929   0.0000       5.024461       136.7225 
 1930   0.0000       5.027735       136.8116 
 1931   0.0000       5.030365       136.8832 
 1932   0.0000       5.035615       137.0261 
 1933   0.0000       5.040647       137.1630 
 1934   0.0000       5.043986       137.2538 
 1935   0.0000       5.047163       137.3403 
 1936   0.0000       5.049312       137.3988 
 1937   0.0000       5.052717       137.4914 
 1938   0.0000       5.058038       137.6362 
 1939   0.0000       5.059864       137.6859 
 1940   0.0000       5.062309       137.7524 
 1941   0.0000       5.070073       137.9637 
 1942   0.0000       5.075642       138.1152 
 1943   0.0000       5.076715       138.1444 
 1944   0.0000       5.080476       138.2468 
 1945   0.0000       5.085794       138.3915 
 1946   0.0000       5.088076       138.4536 
 1947   0.0000       5.089679       138.4972 
 1948   0.0000       5.095053       138.6434 
 1949   0.0000       5.101332       138.8143 
 1950   0.0000       5.107909       138.9933 
 1951   0.0000       5.108409       139.0069 
 1952   0.0000       5.111344       139.0867 
 1953   0.0000       5.118230       139.2741 
 1954   0.0000       5.122150       139.3808 
 1955   0.0000       5.127257       139.5197 
 1956   0.0000       5.132227       139.6550 
 1957   0.0000       5.134992       139.7302 
 1958   0.0000       5.148675       140.1026 
 1959   0.0000       5.151677       140.1843 
 1960   0.0000       5.154564       140.2628 
 1961   0.0000       5.157323       140.3379 
 1962   0.0000       5.165617       140.5636 
 1963   0.0000       5.169893       140.6799 
 1964   0.0000       5.173375       140.7747 
 1965   0.0000       5.175668       140.8371 
 1966   0.0000       5.177635       140.8906 
 1967   0.0000       5.183669       141.0548 
 1968   0.0000       5.195154       141.3673 
 1969   0.0000       5.197541       141.4323 
 1970   0.0000       5.203024       141.5815 
 1971   0.0000       5.210965       141.7976 
 1972   0.0000       5.214419       141.8916 
 1973   0.0000       5.220089       142.0458 
 1974   0.0000       5.225065       142.1812 
 1975   0.0000       5.230835       142.3383 
 1976   0.0000       5.232932       142.3953 
 1977   0.0000       5.234128       142.4279 
 1978   0.0000       5.245393       142.7344 
 1979   0.0000       5.254729       142.9885 
 1980   0.0000       5.261595       143.1753 
 1981   0.0000       5.262865       143.2098 
 1982   0.0000       5.268471       143.3624 
 1983   0.0000       5.271957       143.4572 
 1984   0.0000       5.274450       143.5251 
 1985   0.0000       5.286330       143.8484 
 1986   0.0000       5.290112       143.9513 
 1987   0.0000       5.296793       144.1331 
 1988   0.0000       5.303075       144.3040 
 1989   0.0000       5.311522       144.5339 
 1990   0.0000       5.323367       144.8562 
 1991   0.0000       5.327734       144.9750 
 1992   0.0000       5.330695       145.0556 
 1993   0.0000       5.334767       145.1664 
 1994   0.0000       5.340350       145.3183 
 1995   0.0000       5.354467       145.7025 
 1996   0.0000       5.367412       146.0547 
 1997   0.0000       5.375780       146.2824 
 1998   0.0000       5.396235       146.8390 
 1999   0.0000       5.410627       147.2306 
 2000   0.0000       5.416942       147.4025 
 2001   0.0000       5.425541       147.6365 
 2002   0.0000       5.426575       147.6646 
 2003   0.0000       5.430721       147.7774 
 2004   0.0000       5.441686       148.0758 
 2005   0.0000       5.455209       148.4438 
 2006   0.0000       5.458554       148.5348 
 2007   0.0000       5.478403       149.0749 
 2008   0.0000       5.496335       149.5629 
 2009   0.0000       5.502925       149.7422 
 2010   0.0000       5.511355       149.9716 
 2011   0.0000       5.524664       150.3337 
 2012   0.0000       5.549234       151.0023 
 2013   0.0000       5.556195       151.1917 
 2014   0.0000       5.565085       151.4337 
 2015   0.0000       5.570412       151.5786 
 2016   0.0000       5.583182       151.9261 
 2017   0.0000       5.598457       152.3418 
 2018   0.0000       5.619228       152.9070 
 2019   0.0000       5.624156       153.0411 
 2020   0.0000       5.625343       153.0734 
 2021   0.0000       5.634479       153.3220 
 2022   0.0000       5.643243       153.5604 
 2023   0.0000       5.653232       153.8323 
 2024   0.0000       5.660567       154.0319 
 2025   0.0000       5.667469       154.2197 
 2026   0.0000       5.671281       154.3234 
 2027   0.0000       5.674247       154.4041 
 2028   0.0000       5.676799       154.4736 
 2029   0.0000       5.700543       155.1197 
 2030   0.0000       5.708502       155.3362 
 2031   0.0000       5.713435       155.4705 
 2032   0.0000       5.728774       155.8879 
 2033   0.0000       5.731603       155.9649 
 2034   0.0000       5.750344       156.4748 
 2035   0.0000       5.754471       156.5871 
 2036   0.0000       5.766474       156.9137 
 2037   0.0000       5.767402       156.9390 
 2038   0.0000       5.769354       156.9921 
 2039   0.0000       5.790068       157.5558 
 2040   0.0000       5.799708       157.8181 
 2041   0.0000       5.810527       158.1125 
 2042   0.0000       5.817484       158.3018 
 2043   0.0000       5.821411       158.4087 
 2044   0.0000       5.834920       158.7762 
 2045   0.0000       5.844973       159.0498 
 2046   0.0000       5.858133       159.4079 
 2047   0.0000       5.884672       160.1301 
 2048   0.0000       5.887714       160.2128 
 2049   0.0000       5.908826       160.7873 
 2050   0.0000       5.915952       160.9812 
 2051   0.0000       5.929207       161.3419 
 2052   0.0000       5.936345       161.5362 
 2053   0.0000       5.938828       161.6037 
 2054   0.0000       5.947970       161.8525 
 2055   0.0000       5.950986       161.9346 
 2056   0.0000       5.957553       162.1133 
 2057   0.0000       5.963893       162.2858 
 2058   0.0000       5.977085       162.6447 
 2059   0.0000       5.987720       162.9341 
 2060   0.0000       5.992894       163.0749 
 2061   0.0000       5.996152       163.1636 
 2062   0.0000       5.999935       163.2665 
 2063   0.0000       6.004910       163.4019 
 2064   0.0000       6.010591       163.5565 
 2065   0.0000       6.012259       163.6019 
 2066   0.0000       6.020550       163.8275 
 2067   0.0000       6.024902       163.9459 
 2068   0.0000       6.026483       163.9889 
 2069   0.0000       6.029200       164.0629 
 2070   0.0000       6.029991       164.0844 
 2071   0.0000       6.034608       164.2100 
 2072   0.0000       6.037464       164.2877 
 2073   0.0000       6.039275       164.3370 
 2074   0.0000       6.041646       164.4015 
 2075   0.0000       6.044015       164.4660 
 2076   0.0000       6.047800       164.5690 
 2077   0.0000       6.050178       164.6337 
 2078   0.0000       6.051826       164.6786 
 2079   0.0000       6.055207       164.7706 
 2080   0.0000       6.057172       164.8240 
 2081   0.0000       6.061049       164.9295 
 2082   0.0000       6.064772       165.0308 
 2083   0.0000       6.067643       165.1090 
 2084   0.0000       6.070555       165.1882 
 2085   0.0000       6.077931       165.3889 
 2086   0.0000       6.083114       165.5300 
 2087   0.0000       6.087223       165.6418 
 2088   0.0000       6.089706       165.7093 
 2089   0.0000       6.092437       165.7837 
 2090   0.0000       6.099332       165.9713 
 2091   0.0000       6.103989       166.0980 
 2092   0.0000       6.114026       166.3711 
 2093   0.0000       6.120882       166.5577 
 2094   0.0000       6.130644       166.8233 
 2095   0.0000       6.134692       166.9335 
 2096   0.0000       6.144456       167.1991 
 2097   0.0000       6.151033       167.3781 
 2098   0.0000       6.164597       167.7472 
 2099   0.0000       6.167351       167.8222 
 2100   0.0000       6.171721       167.9411 
 2101   0.0000       6.181703       168.2127 
 2102   0.0000       6.184957       168.3012 
 2103   0.0000       6.193093       168.5226 
 2104   0.0000       6.195696       168.5935 
 2105   0.0000       6.199934       168.7088 
 2106   0.0000       6.207693       168.9199 
 2107   0.0000       6.215791       169.1403 
 2108   0.0000       6.228118       169.4757 
 2109   0.0000       6.239259       169.7789 
 2110   0.0000       6.242704       169.8726 
 2111   0.0000       6.246593       169.9784 
 2112   0.0000       6.250189       170.0763 
 2113   0.0000       6.251417       170.1097 
 2114   0.0000       6.253545       170.1676 
 2115   0.0000       6.257814       170.2838 
 2116   0.0000       6.265954       170.5053 
 2117   0.0000       6.270734       170.6354 
 2118   0.0000       6.273806       170.7189 
 2119   0.0000       6.277256       170.8128 
 2120   0.0000       6.285816       171.0458 
 2121   0.0000       6.301356       171.4686 
 2122   0.0000       6.307695       171.6411 
 2123   0.0000       6.316615       171.8838 
 2124   0.0000       6.320950       172.0018 
 2125   0.0000       6.323190       172.0628 
 2126   0.0000       6.327928       172.1917 
 2127   0.0000       6.330735       172.2681 
 2128   0.0000       6.332424       172.3140 
 2129   0.0000       6.334452       172.3692 
 2130   0.0000       6.342066       172.5764 
 2131   0.0000       6.346752       172.7039 
 2132   0.0000       6.374837       173.4681 
 2133   0.0000       6.377768       173.5479 
 2134   0.0000       6.396791       174.0655 
 2135   0.0000       6.401802       174.2019 
 2136   0.0000       6.404433       174.2735 
 2137   0.0000       6.407751       174.3638 
 2138   0.0000       6.412504       174.4931 
 2139   0.0000       6.416509       174.6021 
 2140   0.0000       6.428209       174.9205 
 2141   0.0000       6.441640       175.2859 
 2142   0.0000       6.446183       175.4096 
 2143   0.0000       6.451136       175.5443 
 2144   0.0000       6.457453       175.7162 
 2145   0.0000       6.466634       175.9660 
 2146   0.0000       6.488116       176.5506 
 2147   0.0000       6.499633       176.8640 
 2148   0.0000       6.510970       177.1725 
 2149   0.0000       6.513734       177.2477 
 2150   0.0000       6.518307       177.3722 
 2151   0.0000       6.519649       177.4087 
 2152   0.0000       6.526638       177.5989 
 2153   0.0000       6.529548       177.6780 
 2154   0.0000       6.532911       177.7696 
 2155   0.0000       6.534416       177.8105 
 2156   0.0000       6.538853       177.9312 
 2157   0.0000       6.541661       178.0076 
 2158   0.0000       6.547925       178.1781 
 2159   0.0000       6.548266       178.1874 
 2160   0.0000       6.549361       178.2172 
 2161   0.0000       6.551918       178.2868 
 2162   0.0000       6.553878       178.3401 
 2163   0.0000       6.558761       178.4730 
 2164   0.0000       6.562406       178.5722 
 2165   0.0000       6.563160       178.5927 
 2166   0.0000       6.563317       178.5969 
 2167   0.0000       6.566353       178.6796 
 2168   0.0000       6.575084       178.9171 
 2169   0.0000       6.575951       178.9407 
 2170   0.0000       6.578829       179.0190 
 2171   0.0000       6.582037       179.1063 
 2172   0.0000       6.584768       179.1806 
 2173   0.0000       6.586308       179.2226 
 2174   0.0000       6.589318       179.3045 
 2175   0.0000       6.591922       179.3753 
 2176   0.0000       6.592673       179.3957 
 2177   0.0000       6.593414       179.4159 
 2178   0.0000       6.595353       179.4687 
 2179   0.0000       6.598500       179.5543 
 2180   0.0000       6.598746       179.5610 
 2181   0.0000       6.600301       179.6033 
 2182   0.0000       6.604330       179.7130 
 2183   0.0000       6.604628       179.7211 
 2184   0.0000       6.608013       179.8132 
 2185   0.0000       6.609296       179.8481 
 2186   0.0000       6.610314       179.8758 
 2187   0.0000       6.613310       179.9573 
 2188   0.0000       6.615149       180.0074 
 2189   0.0000       6.615562       180.0186 
 2190   0.0000       6.616994       180.0575 
 2191   0.0000       6.621165       180.1711 
 2192   0.0000       6.621313       180.1751 
 2193   0.0000       6.623397       180.2318 
 2194   0.0000       6.624676       180.2666 
 2195   0.0000       6.626524       180.3169 
 2196   0.0000       6.628282       180.3647 
 2197   0.0000       6.628887       180.3812 
 2198   0.0000       6.630640       180.4289 
 2199   0.0000       6.636118       180.5779 
 2200   0.0000       6.638053       180.6306 
 2201   0.0000       6.639757       180.6770 
 2202   0.0000       6.641356       180.7205 
 2203   0.0000       6.642184       180.7430 
 2204   0.0000       6.646238       180.8533 
 2205   0.0000       6.646870       180.8705 
 2206   0.0000       6.648992       180.9283 
 2207   0.0000       6.649521       180.9427 
 2208   0.0000       6.653519       181.0515 
 2209   0.0000       6.654979       181.0912 
 2210   0.0000       6.658653       181.1911 
 2211   0.0000       6.660092       181.2303 
 2212   0.0000       6.662236       181.2887 
 2213   0.0000       6.663010       181.3097 
 2214   0.0000       6.664611       181.3533 
 2215   0.0000       6.668082       181.4477 
 2216   0.0000       6.669705       181.4919 
 2217   0.0000       6.672491       181.5677 
 2218   0.0000       6.673721       181.6012 
 2219   0.0000       6.676448       181.6754 
 2220   0.0000       6.677774       181.7115 
 2221   0.0000       6.678983       181.7444 
 2222   0.0000       6.681759       181.8199 
 2223   0.0000       6.683001       181.8537 
 2224   0.0000       6.684394       181.8916 
 2225   0.0000       6.685694       181.9270 
 2226   0.0000       6.688951       182.0156 
 2227   0.0000       6.690748       182.0645 
 2228   0.0000       6.693528       182.1402 
 2229   0.0000       6.697554       182.2497 
 2230   0.0000       6.700939       182.3418 
 2231   0.0000       6.703530       182.4123 
 2232   0.0000       6.707764       182.5275 
 2233   0.0000       6.710996       182.6155 
 2234   0.0000       6.712869       182.6665 
 2235   0.0000       6.714022       182.6978 
 2236   0.0000       6.715226       182.7306 
 2237   0.0000       6.718594       182.8222 
 2238   0.0000       6.720645       182.8780 
 2239   0.0000       6.721757       182.9083 
 2240   0.0000       6.725635       183.0138 
 2241   0.0000       6.727680       183.0695 
 2242   0.0000       6.728200       183.0836 
 2243   0.0000       6.730653       183.1504 
 2244   0.0000       6.732650       183.2047 
 2245   0.0000       6.735056       183.2702 
 2246   0.0000       6.737773       183.3441 
 2247   0.0000       6.742112       183.4622 
 2248   0.0000       6.744544       183.5284 
 2249   0.0000       6.746194       183.5733 
 2250   0.0000       6.746954       183.5940 
 2251   0.0000       6.749806       183.6716 
 2252   0.0000       6.751174       183.7088 
 2253   0.0000       6.754988       183.8126 
 2254   0.0000       6.759249       183.9285 
 2255   0.0000       6.762616       184.0201 
 2256   0.0000       6.764265       184.0650 
 2257   0.0000       6.767207       184.1451 
 2258   0.0000       6.768826       184.1891 
 2259   0.0000       6.771946       184.2740 
 2260   0.0000       6.773153       184.3069 
 2261   0.0000       6.774647       184.3475 
 2262   0.0000       6.775755       184.3777 
 2263   0.0000       6.778100       184.4415 
 2264   0.0000       6.779142       184.4698 
 2265   0.0000       6.781695       184.5393 
 2266   0.0000       6.783623       184.5918 
 2267   0.0000       6.784796       184.6237 
 2268   0.0000       6.789215       184.7439 
 2269   0.0000       6.794201       184.8796 
 2270   0.0000       6.797998       184.9829 
 2271   0.0000       6.800222       185.0434 
 2272   0.0000       6.802843       185.1148 
 2273   0.0000       6.804241       185.1528 
 2274   0.0000       6.809104       185.2851 
 2275   0.0000       6.809673       185.3006 
 2276   0.0000       6.812648       185.3816 
 2277   0.0000       6.816043       185.4740 
 2278   0.0000       6.819254       185.5613 
 2279   0.0000       6.820106       185.5845 
 2280   0.0000       6.822746       185.6564 
 2281   0.0000       6.823911       185.6881 
 2282   0.0000       6.825886       185.7418 
 2283   0.0000       6.828150       185.8034 
 2284   0.0000       6.830399       185.8646 
 2285   0.0000       6.832290       185.9161 
 2286   0.0000       6.834776       185.9837 
 2287   0.0000       6.842074       186.1823 
 2288   0.0000       6.844191       186.2399 
 2289   0.0000       6.844380       186.2450 
 2290   0.0000       6.846633       186.3063 
 2291   0.0000       6.849393       186.3815 
 2292   0.0000       6.851320       186.4339 
 2293   0.0000       6.852442       186.4644 
 2294   0.0000       6.855626       186.5511 
 2295   0.0000       6.859317       186.6515 
 2296   0.0000       6.863330       186.7607 
 2297   0.0000       6.865525       186.8204 
 2298   0.0000       6.867793       186.8822 
 2299   0.0000       6.871515       186.9834 
 2300   0.0000       6.873548       187.0388 
 2301   0.0000       6.875655       187.0961 
 2302   0.0000       6.879359       187.1969 
 2303   0.0000       6.882559       187.2840 
 2304   0.0000       6.885581       187.3662 
 2305   0.0000       6.889954       187.4852 
 2306   0.0000       6.891463       187.5262 
 2307   0.0000       6.893897       187.5925 
 2308   0.0000       6.901833       187.8084 
 2309   0.0000       6.905347       187.9040 
 2310   0.0000       6.907993       187.9760 
 2311   0.0000       6.912371       188.0952 
 2312   0.0000       6.913774       188.1334 
 2313   0.0000       6.917574       188.2367 
 2314   0.0000       6.922931       188.3825 
 2315   0.0000       6.927957       188.5193 
 2316   0.0000       6.932517       188.6434 
 2317   0.0000       6.932693       188.6482 
 2318   0.0000       6.938617       188.8094 
 2319   0.0000       6.941479       188.8872 
 2320   0.0000       6.946592       189.0264 
 2321   0.0000       6.947777       189.0586 
 2322   0.0000       6.953779       189.2219 
 2323   0.0000       6.963725       189.4926 
 2324   0.0000       6.966091       189.5570 
 2325   0.0000       6.970366       189.6733 
 2326   0.0000       6.973604       189.7614 
 2327   0.0000       6.981976       189.9892 
 2328   0.0000       6.991913       190.2596 
 2329   0.0000       6.995559       190.3588 
 2330   0.0000       7.002592       190.5502 
 2331   0.0000       7.007445       190.6823 
 2332   0.0000       7.013256       190.8404 
 2333   0.0000       7.019886       191.0208 
 2334   0.0000       7.026673       191.2055 
 2335   0.0000       7.031656       191.3411 
 2336   0.0000       7.040146       191.5721 
 2337   0.0000       7.041539       191.6100 
 2338   0.0000       7.046043       191.7326 
 2339   0.0000       7.048129       191.7893 
 2340   0.0000       7.055432       191.9881 
 2341   0.0000       7.068179       192.3349 
 2342   0.0000       7.077668       192.5932 
 2343   0.0000       7.086618       192.8367 
 2344   0.0000       7.088836       192.8970 
 2345   0.0000       7.090740       192.9488 
 2346   0.0000       7.096566       193.1074 
 2347   0.0000       7.108063       193.4202 
 2348   0.0000       7.113734       193.5745 
 2349   0.0000       7.137553       194.2227 
 2350   0.0000       7.152466       194.6285 
 2351   0.0000       7.156355       194.7343 
 2352   0.0000       7.161163       194.8651 
 2353   0.0000       7.183648       195.4770 
 2354   0.0000       7.188199       195.6008 
 2355   0.0000       7.190315       195.6584 
 2356   0.0000       7.198840       195.8904 
 2357   0.0000       7.199654       195.9126 
 2358   0.0000       7.228934       196.7093 
 2359   0.0000       7.232602       196.8091 
 2360   0.0000       7.239369       196.9932 
 2361   0.0000       7.248447       197.2403 
 2362   0.0000       7.256115       197.4489 
 2363   0.0000       7.262324       197.6179 
 2364   0.0000       7.274666       197.9537 
 2365   0.0000       7.279192       198.0769 
 2366   0.0000       7.282933       198.1787 
 2367   0.0000       7.290152       198.3751 
 2368   0.0000       7.290448       198.3832 
 2369   0.0000       7.293938       198.4782 
 2370   0.0000       7.297164       198.5659 
 2371   0.0000       7.301958       198.6964 
 2372   0.0000       7.309987       198.9149 
 2373   0.0000       7.310949       198.9410 
 2374   0.0000       7.313412       199.0081 
 2375   0.0000       7.318330       199.1419 
 2376   0.0000       7.324995       199.3233 
 2377   0.0000       7.327631       199.3950 
 2378   0.0000       7.334618       199.5851 
 2379   0.0000       7.336723       199.6424 
 2380   0.0000       7.346648       199.9125 
 2381   0.0000       7.352090       200.0605 
 2382   0.0000       7.353268       200.0926 
 2383   0.0000       7.355405       200.1507 
 2384   0.0000       7.358178       200.2262 
 2385   0.0000       7.364908       200.4093 
 2386   0.0000       7.370934       200.5733 
 2387   0.0000       7.375713       200.7034 
 2388   0.0000       7.388260       201.0448 
 2389   0.0000       7.394783       201.2223 
 2390   0.0000       7.397941       201.3082 
 2391   0.0000       7.404319       201.4818 
 2392   0.0000       7.410447       201.6485 
 2393   0.0000       7.412138       201.6945 
 2394   0.0000       7.414875       201.7690 
 2395   0.0000       7.423463       202.0027 
 2396   0.0000       7.424345       202.0267 
 2397   0.0000       7.435441       202.3286 
 2398   0.0000       7.439591       202.4416 
 2399   0.0000       7.441625       202.4969 
 2400   0.0000       7.444269       202.5689 
 2401   0.0000       7.457245       202.9219 
 2402   0.0000       7.459045       202.9709 
 2403   0.0000       7.466527       203.1745 
 2404   0.0000       7.472175       203.3282 
 2405   0.0000       7.475851       203.4282 
 2406   0.0000       7.490286       203.8210 
 2407   0.0000       7.494615       203.9388 
 2408   0.0000       7.500188       204.0905 
 2409   0.0000       7.504179       204.1991 
 2410   0.0000       7.505859       204.2448 
 2411   0.0000       7.515892       204.5178 
 2412   0.0000       7.542429       205.2399 
 2413   0.0000       7.561566       205.7607 
 2414   0.0000       7.570035       205.9911 
 2415   0.0000       7.582052       206.3181 
 2416   0.0000       7.584282       206.3788 
 2417   0.0000       7.597640       206.7423 
 2418   0.0000       7.615690       207.2334 
 2419   0.0000       7.618559       207.3115 
 2420   0.0000       7.637552       207.8284 
 2421   0.0000       7.668007       208.6571 
 2422   0.0000       7.678271       208.9364 
 2423   0.0000       7.679518       208.9703 
 2424   0.0000       7.932981       215.8674 
 2425   0.0000       7.964841       216.7343 
 2426   0.0000       8.025216       218.3772 
 2427   0.0000       8.046046       218.9440 
 2428   0.0000       8.054957       219.1865 
 2429   0.0000       8.059189       219.3017 
 2430   0.0000       8.092228       220.2007 
 2431   0.0000       8.108218       220.6358 
 2432   0.0000       8.133183       221.3152 
 2433   0.0000       8.137047       221.4203 
 2434   0.0000       8.143205       221.5879 
 2435   0.0000       8.147825       221.7136 
 2436   0.0000       8.149346       221.7550 
 2437   0.0000       8.166119       222.2114 
 2438   0.0000       8.169331       222.2988 
 2439   0.0000       8.171898       222.3687 
 2440   0.0000       8.178315       222.5433 
 2441   0.0000       8.179945       222.5876 
 2442   0.0000       8.219225       223.6565 
 2443   0.0000       8.232924       224.0292 
 2444   0.0000       8.240917       224.2467 
 2445   0.0000       8.248442       224.4515 
 2446   0.0000       8.268799       225.0055 
 2447   0.0000       8.327634       226.6064 
 2448   0.0000       8.345512       227.0929 
 2449   0.0000       8.346986       227.1330 
 2450   0.0000       8.402729       228.6499 
 2451   0.0000       8.411573       228.8905 
 2452   0.0000       8.415626       229.0008 
 2453   0.0000       8.460113       230.2114 
 2454   0.0000      12.936178       352.0113 
 2455   0.0000      13.166930       358.2904 
 2456   0.0000      13.206920       359.3786 
 2457   0.0000      13.255692       360.7057 
 2458   0.0000      13.271413       361.1335 
 2459   0.0000      13.321251       362.4897 
 2460   0.0000      13.341456       363.0395 
 2461   0.0000      13.389200       364.3387 
 2462   0.0000      13.404415       364.7527 
 2463   0.0000      13.449669       365.9841 
 2464   0.0000      13.477578       366.7435 
 2465   0.0000      13.507781       367.5654 
 2466   0.0000      13.532044       368.2256 
 2467   0.0000      13.552393       368.7794 
 2468   0.0000      13.660112       371.7106 
 2469   0.0000      13.678436       372.2092 
 2470   0.0000      13.686532       372.4295 
 2471   0.0000      13.703606       372.8941 
 2472   0.0000      13.814544       375.9128 
 2473   0.0000      13.965408       380.0181 
 2474   0.0000      14.013780       381.3344 
 2475   0.0000      14.125466       384.3735 
 2476   0.0000      14.186089       386.0231 
 2477   0.0000      14.412929       392.1957 
 2478   0.0000      14.472707       393.8224 
 2479   0.0000      14.561323       396.2338 
 2480   0.0000      14.591830       397.0639 
 2481   0.0000      14.690007       399.7354 
 2482   0.0000      14.838698       403.7815 
 2483   0.0000      15.442870       420.2219 
 2484   0.0000      15.580122       423.9567 
 2485   0.0000      15.964438       434.4144 
 2486   0.0000      16.860520       458.7981 
 2487   0.0000      17.591980       478.7021 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.485186
   1 H :    0.180011
   2 H :    0.173734
   3 C :   -0.085361
   4 H :    0.211637
   5 H :    0.148023
   6 C :   -0.163534
   7 H :    0.129945
   8 H :    0.157195
   9 C :   -0.237714
  10 H :    0.195990
  11 H :    0.183725
  12 O :   -0.576954
  13 H :    0.318233
  14 O :   -0.350509
  15 H :    0.253888
  16 O :   -0.596700
  17 H :    0.285731
  18 H :    0.257149
  19 O :   -0.580595
  20 H :    0.279258
  21 H :    0.267560
  22 O :   -0.524428
  23 H :    0.196099
  24 H :    0.280569
  25 O :   -0.600852
  26 H :    0.290440
  27 H :    0.296596
  28 O :   -0.471100
  29 H :    0.205260
  30 H :    0.261533
  31 O :   -0.526860
  32 H :    0.208633
  33 H :    0.311009
  34 O :   -0.613097
  35 H :    0.279217
  36 H :    0.309945
  37 O :   -0.556136
  38 H :    0.303018
  39 H :    0.289937
  40 O :   -0.538431
  41 H :    0.259050
  42 H :    0.295260
  43 O :   -0.580675
  44 H :    0.271653
  45 H :    0.314803
  46 O :   -0.574540
  47 H :    0.355416
  48 H :    0.221594
  49 O :   -0.574462
  50 H :    0.323508
  51 H :    0.292247
  52 O :   -0.574232
  53 H :    0.354831
  54 H :    0.215221
  55 O :   -0.614889
  56 H :    0.290517
  57 H :    0.363654
  58 O :   -0.710994
  59 H :    0.329323
  60 H :    0.369420
  61 O :   -0.657076
  62 H :    0.272810
  63 H :    0.373417
  64 O :   -0.738267
  65 H :    0.381011
  66 H :    0.340110
  67 O :   -0.590771
  68 H :    0.279083
  69 H :    0.315741
  70 O :   -0.589761
  71 H :    0.295845
  72 H :    0.315527
  73 O :   -0.602640
  74 H :    0.295782
  75 H :    0.296168
  76 O :   -0.575983
  77 H :    0.238861
  78 H :    0.303722
  79 O :   -0.511061
  80 H :    0.259523
  81 H :    0.310863
  82 O :   -0.490650
  83 H :    0.293312
  84 H :    0.211099
  85 O :   -0.517695
  86 H :    0.314561
  87 H :    0.234234
  88 O :   -0.528836
  89 H :    0.269702
  90 H :    0.269685
  91 O :   -0.515555
  92 H :    0.267021
  93 H :    0.232829
  94 O :   -0.581076
  95 H :    0.326858
  96 H :    0.266619
  97 O :   -0.677899
  98 H :    0.285880
  99 H :    0.333421
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.539457
   1 H :    0.151670
   2 H :    0.111671
   3 C :   -0.407450
   4 H :    0.159461
   5 H :    0.176922
   6 C :   -0.419276
   7 H :    0.196385
   8 H :    0.200984
   9 C :   -0.559639
  10 H :    0.140968
  11 H :    0.129614
  12 O :    0.250137
  13 H :    0.037190
  14 O :    0.308774
  15 H :   -0.026507
  16 O :    0.220856
  17 H :   -0.122157
  18 H :   -0.130444
  19 O :    0.240750
  20 H :   -0.156064
  21 H :   -0.101567
  22 O :    0.240359
  23 H :   -0.140745
  24 H :   -0.152676
  25 O :    0.314369
  26 H :   -0.223073
  27 H :   -0.163653
  28 O :    0.288408
  29 H :   -0.118058
  30 H :   -0.135283
  31 O :    0.312668
  32 H :   -0.243190
  33 H :   -0.098719
  34 O :    0.177862
  35 H :   -0.216080
  36 H :   -0.042239
  37 O :    0.266268
  38 H :   -0.110850
  39 H :   -0.060318
  40 O :    0.326861
  41 H :   -0.183618
  42 H :   -0.123639
  43 O :    0.220732
  44 H :   -0.130865
  45 H :   -0.063447
  46 O :    0.229123
  47 H :   -0.087621
  48 H :   -0.138076
  49 O :    0.225106
  50 H :   -0.087850
  51 H :   -0.067005
  52 O :    0.237517
  53 H :   -0.042036
  54 H :   -0.178991
  55 O :    0.257932
  56 H :   -0.033817
  57 H :   -0.115517
  58 O :    0.122955
  59 H :   -0.062195
  60 H :   -0.081796
  61 O :    0.184562
  62 H :   -0.119788
  63 H :   -0.072071
  64 O :    0.148049
  65 H :   -0.070755
  66 H :   -0.083995
  67 O :    0.190401
  68 H :   -0.095448
  69 H :   -0.109796
  70 O :    0.260100
  71 H :   -0.110393
  72 H :   -0.084394
  73 O :    0.196306
  74 H :   -0.058366
  75 H :   -0.194647
  76 O :    0.198935
  77 H :   -0.133281
  78 H :   -0.103139
  79 O :    0.275993
  80 H :   -0.055483
  81 H :   -0.077586
  82 O :    0.214045
  83 H :   -0.075178
  84 H :   -0.123807
  85 O :    0.289122
  86 H :   -0.167820
  87 H :   -0.106833
  88 O :    0.270627
  89 H :   -0.079003
  90 H :   -0.121045
  91 O :    0.206170
  92 H :   -0.121160
  93 H :   -0.127349
  94 O :    0.231707
  95 H :   -0.115782
  96 H :   -0.092945
  97 O :    0.114131
  98 H :   -0.146711
  99 H :   -0.114997
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.574027  s :     2.574027
      pz      :     0.701131  p :     2.511404
      px      :     0.901872
      py      :     0.908401
      dz2     :     0.273364  d :     0.989290
      dxz     :     0.216521
      dyz     :     0.201991
      dx2y2   :     0.149115
      dxy     :     0.148300
      f0      :     0.089726  f :     0.464736
      f+1     :     0.109728
      f-1     :     0.129084
      f+2     :     0.029109
      f-2     :     0.032124
      f+3     :     0.026225
      f-3     :     0.048740
  1 H s       :     0.665254  s :     0.665254
      pz      :     0.032819  p :     0.153965
      px      :     0.054481
      py      :     0.066665
      dz2     :     0.003486  d :     0.029111
      dxz     :     0.002613
      dyz     :     0.004672
      dx2y2   :     0.010199
      dxy     :     0.008141
  2 H s       :     0.695603  s :     0.695603
      pz      :     0.041579  p :     0.161206
      px      :     0.071889
      py      :     0.047739
      dz2     :     0.004860  d :     0.031519
      dxz     :     0.007911
      dyz     :     0.001783
      dx2y2   :     0.006887
      dxy     :     0.010077
  3 C s       :     2.555888  s :     2.555888
      pz      :     0.848332  p :     2.593188
      px      :     0.880866
      py      :     0.863990
      dz2     :     0.203469  d :     0.889650
      dxz     :     0.146507
      dyz     :     0.083185
      dx2y2   :     0.213962
      dxy     :     0.242527
      f0      :     0.034033  f :     0.368724
      f+1     :     0.054575
      f-1     :     0.040551
      f+2     :     0.049546
      f-2     :     0.035156
      f+3     :     0.056708
      f-3     :     0.098155
  4 H s       :     0.641974  s :     0.641974
      pz      :     0.076810  p :     0.166384
      px      :     0.046386
      py      :     0.043188
      dz2     :     0.010998  d :     0.032182
      dxz     :     0.010000
      dyz     :     0.009645
      dx2y2   :     0.000568
      dxy     :     0.000971
  5 H s       :     0.643473  s :     0.643473
      pz      :     0.038876  p :     0.150517
      px      :     0.045926
      py      :     0.065715
      dz2     :     0.003094  d :     0.029088
      dxz     :     0.001860
      dyz     :     0.006972
      dx2y2   :     0.008667
      dxy     :     0.008495
  6 C s       :     2.577818  s :     2.577818
      pz      :     0.847681  p :     2.596596
      px      :     0.875300
      py      :     0.873615
      dz2     :     0.128206  d :     0.878094
      dxz     :     0.159101
      dyz     :     0.154291
      dx2y2   :     0.199925
      dxy     :     0.236572
      f0      :     0.031808  f :     0.366768
      f+1     :     0.054870
      f-1     :     0.030923
      f+2     :     0.057109
      f-2     :     0.038598
      f+3     :     0.048412
      f-3     :     0.105049
  7 H s       :     0.641155  s :     0.641155
      pz      :     0.050364  p :     0.137049
      px      :     0.044018
      py      :     0.042666
      dz2     :     0.006643  d :     0.025411
      dxz     :     0.005101
      dyz     :     0.005136
      dx2y2   :     0.004731
      dxy     :     0.003801
  8 H s       :     0.637034  s :     0.637034
      pz      :     0.061942  p :     0.137097
      px      :     0.033690
      py      :     0.041465
      dz2     :     0.008063  d :     0.024885
      dxz     :     0.005994
      dyz     :     0.007083
      dx2y2   :     0.002238
      dxy     :     0.001507
  9 C s       :     2.588799  s :     2.588799
      pz      :     0.734296  p :     2.520329
      px      :     0.890479
      py      :     0.895554
      dz2     :     0.231377  d :     0.988864
      dxz     :     0.162523
      dyz     :     0.259848
      dx2y2   :     0.201214
      dxy     :     0.133903
      f0      :     0.110228  f :     0.461647
      f+1     :     0.073151
      f-1     :     0.064679
      f+2     :     0.061439
      f-2     :     0.056572
      f+3     :     0.042350
      f-3     :     0.053228
 10 H s       :     0.686840  s :     0.686840
      pz      :     0.032537  p :     0.145119
      px      :     0.074079
      py      :     0.038503
      dz2     :     0.003007  d :     0.027073
      dxz     :     0.007093
      dyz     :     0.000296
      dx2y2   :     0.008018
      dxy     :     0.008660
 11 H s       :     0.684408  s :     0.684408
      pz      :     0.051973  p :     0.155857
      px      :     0.050725
      py      :     0.053159
      dz2     :     0.006647  d :     0.030121
      dxz     :     0.005823
      dyz     :     0.006965
      dx2y2   :     0.006632
      dxy     :     0.004054
 12 O s       :     3.161497  s :     3.161497
      pz      :     1.368569  p :     4.220812
      px      :     1.571633
      py      :     1.280610
      dz2     :     0.089870  d :     0.300026
      dxz     :     0.072769
      dyz     :     0.072387
      dx2y2   :     0.044138
      dxy     :     0.020863
      f0      :     0.018112  f :     0.067528
      f+1     :     0.012833
      f-1     :     0.015646
      f+2     :     0.008716
      f-2     :     0.006431
      f+3     :     0.002405
      f-3     :     0.003384
 13 H s       :     0.553568  s :     0.553568
      pz      :     0.063078  p :     0.332168
      px      :     0.085665
      py      :     0.183426
      dz2     :     0.007694  d :     0.077074
      dxz     :     0.000976
      dyz     :     0.019923
      dx2y2   :     0.023378
      dxy     :     0.025103
 14 O s       :     3.120722  s :     3.120722
      pz      :     1.291150  p :     4.194078
      px      :     1.491072
      py      :     1.411857
      dz2     :     0.082843  d :     0.308596
      dxz     :     0.094249
      dyz     :     0.098187
      dx2y2   :     0.007025
      dxy     :     0.026292
      f0      :     0.015449  f :     0.067829
      f+1     :     0.020403
      f-1     :     0.019714
      f+2     :     0.002070
      f-2     :     0.006635
      f+3     :     0.002857
      f-3     :     0.000700
 15 H s       :     0.580590  s :     0.580590
      pz      :     0.083060  p :     0.349105
      px      :     0.118918
      py      :     0.147127
      dz2     :     0.015246  d :     0.096812
      dxz     :     0.010550
      dyz     :     0.018670
      dx2y2   :     0.027871
      dxy     :     0.024474
 16 O s       :     3.191520  s :     3.191520
      pz      :     1.337599  p :     4.451757
      px      :     1.528676
      py      :     1.585482
      dz2     :     0.024241  d :     0.117127
      dxz     :     0.040098
      dyz     :     0.021265
      dx2y2   :     0.018015
      dxy     :     0.013508
      f0      :     0.002596  f :     0.018739
      f+1     :     0.005335
      f-1     :     0.000731
      f+2     :     0.002367
      f-2     :     0.004691
      f+3     :     0.001782
      f-3     :     0.001238
 17 H s       :     0.591979  s :     0.591979
      pz      :     0.150394  p :     0.440781
      px      :     0.132314
      py      :     0.158073
      dz2     :     0.019954  d :     0.089396
      dxz     :     0.018047
      dyz     :     0.017992
      dx2y2   :     0.017443
      dxy     :     0.015960
 18 H s       :     0.615835  s :     0.615835
      pz      :     0.190528  p :     0.418881
      px      :     0.125102
      py      :     0.103252
      dz2     :     0.028457  d :     0.095727
      dxz     :     0.028821
      dyz     :     0.025919
      dx2y2   :     0.006144
      dxy     :     0.006387
 19 O s       :     3.180938  s :     3.180938
      pz      :     1.376899  p :     4.452058
      px      :     1.623086
      py      :     1.452074
      dz2     :     0.030847  d :     0.107696
      dxz     :     0.018110
      dyz     :     0.027979
      dx2y2   :     0.024247
      dxy     :     0.006513
      f0      :     0.005521  f :     0.018558
      f+1     :     0.003016
      f-1     :     0.002031
      f+2     :     0.004059
      f-2     :     0.000495
      f+3     :     0.000684
      f-3     :     0.002752
 20 H s       :     0.594396  s :     0.594396
      pz      :     0.220150  p :     0.458329
      px      :     0.138050
      py      :     0.100128
      dz2     :     0.033739  d :     0.103339
      dxz     :     0.033677
      dyz     :     0.029174
      dx2y2   :     0.003314
      dxy     :     0.003435
 21 H s       :     0.608805  s :     0.608805
      pz      :     0.088172  p :     0.399737
      px      :     0.106729
      py      :     0.204836
      dz2     :     0.014846  d :     0.093024
      dxz     :     0.005064
      dyz     :     0.022514
      dx2y2   :     0.022426
      dxy     :     0.028173
 22 O s       :     3.180798  s :     3.180798
      pz      :     1.421622  p :     4.453105
      px      :     1.576631
      py      :     1.454852
      dz2     :     0.052384  d :     0.107396
      dxz     :     0.005818
      dyz     :     0.015008
      dx2y2   :     0.013404
      dxy     :     0.020782
      f0      :     0.006396  f :     0.018342
      f+1     :     0.001490
      f-1     :     0.004669
      f+2     :     0.000380
      f-2     :     0.000543
      f+3     :     0.003821
      f-3     :     0.001042
 23 H s       :     0.615747  s :     0.615747
      pz      :     0.207674  p :     0.423101
      px      :     0.107882
      py      :     0.107545
      dz2     :     0.036368  d :     0.101897
      dxz     :     0.031303
      dyz     :     0.027912
      dx2y2   :     0.002957
      dxy     :     0.003357
 24 H s       :     0.602471  s :     0.602471
      pz      :     0.087597  p :     0.452430
      px      :     0.143014
      py      :     0.221819
      dz2     :     0.008652  d :     0.097776
      dxz     :     0.008026
      dyz     :     0.020807
      dx2y2   :     0.033580
      dxy     :     0.026710
 25 O s       :     3.146256  s :     3.146256
      pz      :     1.480979  p :     4.395882
      px      :     1.419609
      py      :     1.495293
      dz2     :     0.023816  d :     0.121958
      dxz     :     0.030166
      dyz     :     0.015028
      dx2y2   :     0.018237
      dxy     :     0.034711
      f0      :     0.001075  f :     0.021535
      f+1     :     0.004975
      f-1     :     0.002980
      f+2     :     0.002161
      f-2     :     0.003359
      f+3     :     0.003996
      f-3     :     0.002990
 26 H s       :     0.613030  s :     0.613030
      pz      :     0.115732  p :     0.498962
      px      :     0.176554
      py      :     0.206676
      dz2     :     0.009762  d :     0.111081
      dxz     :     0.018279
      dyz     :     0.019475
      dx2y2   :     0.037710
      dxy     :     0.025854
 27 H s       :     0.617767  s :     0.617767
      pz      :     0.188462  p :     0.444241
      px      :     0.137871
      py      :     0.117909
      dz2     :     0.032381  d :     0.101645
      dxz     :     0.022352
      dyz     :     0.021123
      dx2y2   :     0.011110
      dxy     :     0.014679
 28 O s       :     3.176254  s :     3.176254
      pz      :     1.623961  p :     4.409113
      px      :     1.474671
      py      :     1.310481
      dz2     :     0.020578  d :     0.104477
      dxz     :     0.008780
      dyz     :     0.010151
      dx2y2   :     0.018823
      dxy     :     0.046146
      f0      :     0.001822  f :     0.021748
      f+1     :     0.001730
      f-1     :     0.002068
      f+2     :     0.000802
      f-2     :     0.001408
      f+3     :     0.007180
      f-3     :     0.006738
 29 H s       :     0.624226  s :     0.624226
      pz      :     0.121429  p :     0.389638
      px      :     0.158436
      py      :     0.109773
      dz2     :     0.010519  d :     0.104194
      dxz     :     0.020837
      dyz     :     0.015984
      dx2y2   :     0.032864
      dxy     :     0.023990
 30 H s       :     0.618093  s :     0.618093
      pz      :     0.119492  p :     0.410314
      px      :     0.138710
      py      :     0.152111
      dz2     :     0.008766  d :     0.106876
      dxz     :     0.010301
      dyz     :     0.028565
      dx2y2   :     0.027791
      dxy     :     0.031453
 31 O s       :     3.160864  s :     3.160864
      pz      :     1.499011  p :     4.443286
      px      :     1.320223
      py      :     1.624051
      dz2     :     0.020384  d :     0.067078
      dxz     :     0.020217
      dyz     :     0.005469
      dx2y2   :     0.017397
      dxy     :     0.003611
      f0      :     0.002610  f :     0.016105
      f+1     :     0.005719
      f-1     :     0.001453
      f+2     :     0.001579
      f-2     :     0.000876
      f+3     :     0.002799
      f-3     :     0.001068
 32 H s       :     0.653374  s :     0.653374
      pz      :     0.214508  p :     0.472291
      px      :     0.112815
      py      :     0.144968
      dz2     :     0.038945  d :     0.117525
      dxz     :     0.024604
      dyz     :     0.032534
      dx2y2   :     0.011102
      dxy     :     0.010341
 33 H s       :     0.619812  s :     0.619812
      pz      :     0.102715  p :     0.378463
      px      :     0.160745
      py      :     0.115004
      dz2     :     0.007942  d :     0.100443
      dxz     :     0.032568
      dyz     :     0.001881
      dx2y2   :     0.024272
      dxy     :     0.033780
 34 O s       :     3.223873  s :     3.223873
      pz      :     1.499671  p :     4.508058
      px      :     1.678406
      py      :     1.329981
      dz2     :     0.007943  d :     0.072502
      dxz     :     0.003308
      dyz     :     0.037773
      dx2y2   :     0.018903
      dxy     :     0.004574
      f0      :     0.002564  f :     0.017706
      f+1     :     0.000609
      f-1     :     0.006615
      f+2     :     0.004228
      f-2     :     0.000781
      f+3     :     0.001341
      f-3     :     0.001568
 35 H s       :     0.624975  s :     0.624975
      pz      :     0.141829  p :     0.484407
      px      :     0.129345
      py      :     0.213232
      dz2     :     0.013574  d :     0.106698
      dxz     :     0.007756
      dyz     :     0.032525
      dx2y2   :     0.021533
      dxy     :     0.031310
 36 H s       :     0.614170  s :     0.614170
      pz      :     0.148386  p :     0.341052
      px      :     0.102447
      py      :     0.090219
      dz2     :     0.026462  d :     0.087016
      dxz     :     0.018721
      dyz     :     0.021587
      dx2y2   :     0.009443
      dxy     :     0.010802
 37 O s       :     3.206116  s :     3.206116
      pz      :     1.538882  p :     4.420161
      px      :     1.330203
      py      :     1.551076
      dz2     :     0.016089  d :     0.085694
      dxz     :     0.008785
      dyz     :     0.016939
      dx2y2   :     0.031689
      dxy     :     0.012192
      f0      :     0.001201  f :     0.021761
      f+1     :     0.003381
      f-1     :     0.003902
      f+2     :     0.003432
      f-2     :     0.002637
      f+3     :     0.004812
      f-3     :     0.002396
 38 H s       :     0.620638  s :     0.620638
      pz      :     0.160175  p :     0.386890
      px      :     0.090408
      py      :     0.136308
      dz2     :     0.032833  d :     0.103322
      dxz     :     0.017698
      dyz     :     0.025699
      dx2y2   :     0.015679
      dxy     :     0.011412
 39 H s       :     0.611580  s :     0.611580
      pz      :     0.099964  p :     0.355145
      px      :     0.153735
      py      :     0.101446
      dz2     :     0.008291  d :     0.093593
      dxz     :     0.031033
      dyz     :     0.000902
      dx2y2   :     0.022199
      dxy     :     0.031169
 40 O s       :     3.155581  s :     3.155581
      pz      :     1.601926  p :     4.406158
      px      :     1.470546
      py      :     1.333687
      dz2     :     0.014421  d :     0.092722
      dxz     :     0.020832
      dyz     :     0.008449
      dx2y2   :     0.027980
      dxy     :     0.021040
      f0      :     0.001487  f :     0.018678
      f+1     :     0.001852
      f-1     :     0.002775
      f+2     :     0.001221
      f-2     :     0.001415
      f+3     :     0.003626
      f-3     :     0.006303
 41 H s       :     0.629722  s :     0.629722
      pz      :     0.133296  p :     0.445819
      px      :     0.210384
      py      :     0.102138
      dz2     :     0.013802  d :     0.108078
      dxz     :     0.028930
      dyz     :     0.009118
      dx2y2   :     0.032895
      dxy     :     0.023333
 42 H s       :     0.622139  s :     0.622139
      pz      :     0.119020  p :     0.394364
      px      :     0.108617
      py      :     0.166726
      dz2     :     0.009345  d :     0.107136
      dxz     :     0.002306
      dyz     :     0.036552
      dx2y2   :     0.024049
      dxy     :     0.034885
 43 O s       :     3.202131  s :     3.202131
      pz      :     1.673293  p :     4.483804
      px      :     1.395759
      py      :     1.414751
      dz2     :     0.009914  d :     0.075967
      dxz     :     0.007340
      dyz     :     0.007407
      dx2y2   :     0.038316
      dxy     :     0.012990
      f0      :     0.001473  f :     0.017367
      f+1     :     0.001864
      f-1     :     0.001797
      f+2     :     0.000790
      f-2     :     0.000710
      f+3     :     0.006840
      f-3     :     0.003893
 44 H s       :     0.626785  s :     0.626785
      pz      :     0.119548  p :     0.404632
      px      :     0.198623
      py      :     0.086460
      dz2     :     0.010007  d :     0.099449
      dxz     :     0.034966
      dyz     :     0.000847
      dx2y2   :     0.026069
      dxy     :     0.027560
 45 H s       :     0.616208  s :     0.616208
      pz      :     0.106415  p :     0.354261
      px      :     0.077121
      py      :     0.170726
      dz2     :     0.008409  d :     0.092978
      dxz     :     0.002347
      dyz     :     0.030623
      dx2y2   :     0.028325
      dxy     :     0.023273
 46 O s       :     3.194885  s :     3.194885
      pz      :     1.272914  p :     4.497464
      px      :     1.620542
      py      :     1.604009
      dz2     :     0.018470  d :     0.063020
      dxz     :     0.016107
      dyz     :     0.022829
      dx2y2   :     0.003081
      dxy     :     0.002535
      f0      :     0.000163  f :     0.015507
      f+1     :     0.004442
      f-1     :     0.005374
      f+2     :     0.000089
      f-2     :     0.004807
      f+3     :     0.000275
      f-3     :     0.000356
 47 H s       :     0.612374  s :     0.612374
      pz      :     0.123623  p :     0.376268
      px      :     0.125415
      py      :     0.127231
      dz2     :     0.024930  d :     0.098978
      dxz     :     0.024926
      dyz     :     0.025975
      dx2y2   :     0.013030
      dxy     :     0.010117
 48 H s       :     0.642710  s :     0.642710
      pz      :     0.131271  p :     0.392687
      px      :     0.127952
      py      :     0.133464
      dz2     :     0.026989  d :     0.102678
      dxz     :     0.027697
      dyz     :     0.028542
      dx2y2   :     0.010905
      dxy     :     0.008546
 49 O s       :     3.205339  s :     3.205339
      pz      :     1.492729  p :     4.446533
      px      :     1.649182
      py      :     1.304622
      dz2     :     0.019839  d :     0.102753
      dxz     :     0.012429
      dyz     :     0.033410
      dx2y2   :     0.019065
      dxy     :     0.018010
      f0      :     0.002970  f :     0.020270
      f+1     :     0.000639
      f-1     :     0.006260
      f+2     :     0.002464
      f-2     :     0.002193
      f+3     :     0.001820
      f-3     :     0.003923
 50 H s       :     0.595160  s :     0.595160
      pz      :     0.197179  p :     0.402880
      px      :     0.112213
      py      :     0.093487
      dz2     :     0.028328  d :     0.089811
      dxz     :     0.022927
      dyz     :     0.021369
      dx2y2   :     0.008123
      dxy     :     0.009064
 51 H s       :     0.615778  s :     0.615778
      pz      :     0.096978  p :     0.357320
      px      :     0.106258
      py      :     0.154085
      dz2     :     0.008504  d :     0.093907
      dxz     :     0.002156
      dyz     :     0.029680
      dx2y2   :     0.022450
      dxy     :     0.031116
 52 O s       :     3.188538  s :     3.188538
      pz      :     1.555455  p :     4.494563
      px      :     1.541980
      py      :     1.397127
      dz2     :     0.013944  d :     0.063747
      dxz     :     0.001442
      dyz     :     0.019964
      dx2y2   :     0.005205
      dxy     :     0.023191
      f0      :     0.000338  f :     0.015636
      f+1     :     0.001809
      f-1     :     0.004405
      f+2     :     0.002351
      f-2     :     0.002203
      f+3     :     0.001505
      f-3     :     0.003025
 53 H s       :     0.604080  s :     0.604080
      pz      :     0.090252  p :     0.347662
      px      :     0.142327
      py      :     0.115083
      dz2     :     0.007789  d :     0.090293
      dxz     :     0.013745
      dyz     :     0.015198
      dx2y2   :     0.030056
      dxy     :     0.023505
 54 H s       :     0.642700  s :     0.642700
      pz      :     0.169377  p :     0.422820
      px      :     0.119575
      py      :     0.133868
      dz2     :     0.035360  d :     0.113471
      dxz     :     0.020020
      dyz     :     0.025394
      dx2y2   :     0.013508
      dxy     :     0.019189
 55 O s       :     3.180984  s :     3.180984
      pz      :     1.595890  p :     4.452597
      px      :     1.548512
      py      :     1.308195
      dz2     :     0.011290  d :     0.091865
      dxz     :     0.008589
      dyz     :     0.029745
      dx2y2   :     0.017515
      dxy     :     0.024726
      f0      :     0.001207  f :     0.016622
      f+1     :     0.001796
      f-1     :     0.002310
      f+2     :     0.003367
      f-2     :     0.002750
      f+3     :     0.001319
      f-3     :     0.003872
 56 H s       :     0.613898  s :     0.613898
      pz      :     0.110076  p :     0.332802
      px      :     0.083727
      py      :     0.138999
      dz2     :     0.014240  d :     0.087117
      dxz     :     0.004167
      dyz     :     0.027077
      dx2y2   :     0.018910
      dxy     :     0.022723
 57 H s       :     0.623511  s :     0.623511
      pz      :     0.112597  p :     0.388037
      px      :     0.158479
      py      :     0.116960
      dz2     :     0.009659  d :     0.103969
      dxz     :     0.018324
      dyz     :     0.017946
      dx2y2   :     0.033287
      dxy     :     0.024751
 58 O s       :     3.235977  s :     3.235977
      pz      :     1.405302  p :     4.563554
      px      :     1.507014
      py      :     1.651237
      dz2     :     0.032234  d :     0.061345
      dxz     :     0.006686
      dyz     :     0.004668
      dx2y2   :     0.007347
      dxy     :     0.010410
      f0      :     0.007859  f :     0.016169
      f+1     :     0.002668
      f-1     :     0.000796
      f+2     :     0.000703
      f-2     :     0.000403
      f+3     :     0.000912
      f-3     :     0.002827
 59 H s       :     0.594687  s :     0.594687
      pz      :     0.210696  p :     0.382740
      px      :     0.078760
      py      :     0.093284
      dz2     :     0.032140  d :     0.084767
      dxz     :     0.023998
      dyz     :     0.027635
      dx2y2   :     0.000445
      dxy     :     0.000549
 60 H s       :     0.612146  s :     0.612146
      pz      :     0.081734  p :     0.372279
      px      :     0.168418
      py      :     0.122127
      dz2     :     0.011624  d :     0.097370
      dxz     :     0.021179
      dyz     :     0.005566
      dx2y2   :     0.029898
      dxy     :     0.029102
 61 O s       :     3.215108  s :     3.215108
      pz      :     1.666066  p :     4.523575
      px      :     1.298650
      py      :     1.558858
      dz2     :     0.007610  d :     0.061517
      dxz     :     0.004358
      dyz     :     0.004887
      dx2y2   :     0.008484
      dxy     :     0.036178
      f0      :     0.001698  f :     0.015238
      f+1     :     0.002083
      f-1     :     0.000703
      f+2     :     0.000252
      f-2     :     0.001675
      f+3     :     0.002280
      f-3     :     0.006547
 62 H s       :     0.637510  s :     0.637510
      pz      :     0.119376  p :     0.383806
      px      :     0.124094
      py      :     0.140336
      dz2     :     0.011908  d :     0.098472
      dxz     :     0.021584
      dyz     :     0.013341
      dx2y2   :     0.025111
      dxy     :     0.026528
 63 H s       :     0.612536  s :     0.612536
      pz      :     0.108627  p :     0.364762
      px      :     0.127029
      py      :     0.129107
      dz2     :     0.009772  d :     0.094772
      dxz     :     0.022631
      dyz     :     0.010833
      dx2y2   :     0.024168
      dxy     :     0.027369
 64 O s       :     3.229996  s :     3.229996
      pz      :     1.539979  p :     4.501430
      px      :     1.478403
      py      :     1.483048
      dz2     :     0.018330  d :     0.101158
      dxz     :     0.026774
      dyz     :     0.006207
      dx2y2   :     0.013896
      dxy     :     0.035951
      f0      :     0.000601  f :     0.019367
      f+1     :     0.004506
      f-1     :     0.003172
      f+2     :     0.002320
      f-2     :     0.001817
      f+3     :     0.005920
      f-3     :     0.001032
 65 H s       :     0.614309  s :     0.614309
      pz      :     0.153085  p :     0.362221
      px      :     0.118941
      py      :     0.090194
      dz2     :     0.030066  d :     0.094225
      dxz     :     0.024000
      dyz     :     0.017827
      dx2y2   :     0.010115
      dxy     :     0.012217
 66 H s       :     0.581534  s :     0.581534
      pz      :     0.095125  p :     0.414756
      px      :     0.148951
      py      :     0.170681
      dz2     :     0.009144  d :     0.087705
      dxz     :     0.011197
      dyz     :     0.015836
      dx2y2   :     0.028776
      dxy     :     0.022753
 67 O s       :     3.206809  s :     3.206809
      pz      :     1.353969  p :     4.514772
      px      :     1.545699
      py      :     1.615105
      dz2     :     0.011876  d :     0.070882
      dxz     :     0.029687
      dyz     :     0.016284
      dx2y2   :     0.005154
      dxy     :     0.007882
      f0      :     0.001571  f :     0.017135
      f+1     :     0.006402
      f-1     :     0.000476
      f+2     :     0.003248
      f-2     :     0.003783
      f+3     :     0.000670
      f-3     :     0.000984
 68 H s       :     0.616267  s :     0.616267
      pz      :     0.146044  p :     0.384350
      px      :     0.131184
      py      :     0.107122
      dz2     :     0.025784  d :     0.094831
      dxz     :     0.027797
      dyz     :     0.021425
      dx2y2   :     0.009666
      dxy     :     0.010159
 69 H s       :     0.624129  s :     0.624129
      pz      :     0.112143  p :     0.384146
      px      :     0.140678
      py      :     0.131326
      dz2     :     0.023461  d :     0.101520
      dxz     :     0.022376
      dyz     :     0.017771
      dx2y2   :     0.019894
      dxy     :     0.018018
 70 O s       :     3.191300  s :     3.191300
      pz      :     1.598108  p :     4.456773
      px      :     1.276998
      py      :     1.581666
      dz2     :     0.016246  d :     0.074820
      dxz     :     0.014527
      dyz     :     0.004569
      dx2y2   :     0.011799
      dxy     :     0.027679
      f0      :     0.002258  f :     0.017008
      f+1     :     0.000923
      f-1     :     0.001181
      f+2     :     0.001657
      f-2     :     0.004149
      f+3     :     0.001041
      f-3     :     0.005800
 71 H s       :     0.626931  s :     0.626931
      pz      :     0.121660  p :     0.382260
      px      :     0.129824
      py      :     0.130776
      dz2     :     0.012989  d :     0.101203
      dxz     :     0.026749
      dyz     :     0.009060
      dx2y2   :     0.024087
      dxy     :     0.028319
 72 H s       :     0.615566  s :     0.615566
      pz      :     0.117099  p :     0.370325
      px      :     0.118390
      py      :     0.134836
      dz2     :     0.012484  d :     0.098502
      dxz     :     0.023355
      dyz     :     0.011950
      dx2y2   :     0.025142
      dxy     :     0.025571
 73 O s       :     3.212930  s :     3.212930
      pz      :     1.460196  p :     4.502500
      px      :     1.515415
      py      :     1.526889
      dz2     :     0.028295  d :     0.069252
      dxz     :     0.010427
      dyz     :     0.004159
      dx2y2   :     0.006686
      dxy     :     0.019686
      f0      :     0.004892  f :     0.019013
      f+1     :     0.003888
      f-1     :     0.003548
      f+2     :     0.000361
      f-2     :     0.001427
      f+3     :     0.003429
      f-3     :     0.001468
 74 H s       :     0.605575  s :     0.605575
      pz      :     0.086375  p :     0.358159
      px      :     0.126609
      py      :     0.145174
      dz2     :     0.008490  d :     0.094633
      dxz     :     0.013281
      dyz     :     0.016068
      dx2y2   :     0.032592
      dxy     :     0.024201
 75 H s       :     0.634266  s :     0.634266
      pz      :     0.202531  p :     0.447035
      px      :     0.119648
      py      :     0.124856
      dz2     :     0.037178  d :     0.113347
      dxz     :     0.032865
      dyz     :     0.035086
      dx2y2   :     0.003384
      dxy     :     0.004834
 76 O s       :     3.211177  s :     3.211177
      pz      :     1.626748  p :     4.509640
      px      :     1.289293
      py      :     1.593598
      dz2     :     0.007070  d :     0.063730
      dxz     :     0.013758
      dyz     :     0.007499
      dx2y2   :     0.014169
      dxy     :     0.021234
      f0      :     0.001712  f :     0.016518
      f+1     :     0.000833
      f-1     :     0.000658
      f+2     :     0.002049
      f-2     :     0.005503
      f+3     :     0.002050
      f-3     :     0.003713
 77 H s       :     0.622326  s :     0.622326
      pz      :     0.145678  p :     0.415177
      px      :     0.111418
      py      :     0.158081
      dz2     :     0.019130  d :     0.095778
      dxz     :     0.018015
      dyz     :     0.016623
      dx2y2   :     0.022361
      dxy     :     0.019649
 78 H s       :     0.628290  s :     0.628290
      pz      :     0.116639  p :     0.376970
      px      :     0.142888
      py      :     0.117443
      dz2     :     0.010731  d :     0.097879
      dxz     :     0.030343
      dyz     :     0.004111
      dx2y2   :     0.021958
      dxy     :     0.030736
 79 O s       :     3.197854  s :     3.197854
      pz      :     1.286153  p :     4.413577
      px      :     1.500547
      py      :     1.626877
      dz2     :     0.024377  d :     0.092691
      dxz     :     0.032068
      dyz     :     0.004313
      dx2y2   :     0.027710
      dxy     :     0.004223
      f0      :     0.002753  f :     0.019885
      f+1     :     0.006718
      f-1     :     0.001812
      f+2     :     0.003047
      f-2     :     0.002440
      f+3     :     0.001983
      f-3     :     0.001133
 80 H s       :     0.617080  s :     0.617080
      pz      :     0.138051  p :     0.346504
      px      :     0.104502
      py      :     0.103951
      dz2     :     0.026362  d :     0.091898
      dxz     :     0.029401
      dyz     :     0.027608
      dx2y2   :     0.004292
      dxy     :     0.004235
 81 H s       :     0.612701  s :     0.612701
      pz      :     0.102965  p :     0.366477
      px      :     0.147605
      py      :     0.115906
      dz2     :     0.021686  d :     0.098408
      dxz     :     0.023294
      dyz     :     0.016640
      dx2y2   :     0.018477
      dxy     :     0.018310
 82 O s       :     3.206426  s :     3.206426
      pz      :     1.532145  p :     4.496746
      px      :     1.450685
      py      :     1.513916
      dz2     :     0.002337  d :     0.065740
      dxz     :     0.016748
      dyz     :     0.017497
      dx2y2   :     0.005592
      dxy     :     0.023565
      f0      :     0.002105  f :     0.017043
      f+1     :     0.001428
      f-1     :     0.000977
      f+2     :     0.001058
      f-2     :     0.005379
      f+3     :     0.004023
      f-3     :     0.002073
 83 H s       :     0.614338  s :     0.614338
      pz      :     0.104408  p :     0.364737
      px      :     0.108272
      py      :     0.152056
      dz2     :     0.015196  d :     0.096104
      dxz     :     0.011593
      dyz     :     0.020409
      dx2y2   :     0.026055
      dxy     :     0.022850
 84 H s       :     0.633151  s :     0.633151
      pz      :     0.130361  p :     0.387574
      px      :     0.127610
      py      :     0.129603
      dz2     :     0.025082  d :     0.103083
      dxz     :     0.019027
      dyz     :     0.018634
      dx2y2   :     0.018950
      dxy     :     0.021390
 85 O s       :     3.177059  s :     3.177059
      pz      :     1.374246  p :     4.408336
      px      :     1.472704
      py      :     1.561385
      dz2     :     0.038218  d :     0.106870
      dxz     :     0.011569
      dyz     :     0.017663
      dx2y2   :     0.018380
      dxy     :     0.021040
      f0      :     0.007590  f :     0.018613
      f+1     :     0.002404
      f-1     :     0.001965
      f+2     :     0.001240
      f-2     :     0.000877
      f+3     :     0.001165
      f-3     :     0.003373
 86 H s       :     0.605530  s :     0.605530
      pz      :     0.094258  p :     0.461470
      px      :     0.231521
      py      :     0.135691
      dz2     :     0.012171  d :     0.100821
      dxz     :     0.020689
      dyz     :     0.007086
      dx2y2   :     0.032519
      dxy     :     0.028356
 87 H s       :     0.629960  s :     0.629960
      pz      :     0.176288  p :     0.376259
      px      :     0.093049
      py      :     0.106922
      dz2     :     0.035413  d :     0.100614
      dxz     :     0.029800
      dyz     :     0.033588
      dx2y2   :     0.000875
      dxy     :     0.000937
 88 O s       :     3.201821  s :     3.201821
      pz      :     1.479147  p :     4.431504
      px      :     1.448055
      py      :     1.504302
      dz2     :     0.010935  d :     0.075930
      dxz     :     0.024568
      dyz     :     0.010718
      dx2y2   :     0.005173
      dxy     :     0.024537
      f0      :     0.000453  f :     0.020118
      f+1     :     0.003984
      f-1     :     0.003626
      f+2     :     0.001241
      f-2     :     0.004893
      f+3     :     0.004519
      f-3     :     0.001402
 89 H s       :     0.614259  s :     0.614259
      pz      :     0.140276  p :     0.366958
      px      :     0.112538
      py      :     0.114143
      dz2     :     0.029161  d :     0.097786
      dxz     :     0.020694
      dyz     :     0.020903
      dx2y2   :     0.011885
      dxy     :     0.015144
 90 H s       :     0.626581  s :     0.626581
      pz      :     0.101999  p :     0.390430
      px      :     0.119214
      py      :     0.169216
      dz2     :     0.010399  d :     0.104034
      dxz     :     0.011530
      dyz     :     0.022080
      dx2y2   :     0.034503
      dxy     :     0.025522
 91 O s       :     3.200116  s :     3.200116
      pz      :     1.652440  p :     4.500054
      px      :     1.295559
      py      :     1.552055
      dz2     :     0.011564  d :     0.075560
      dxz     :     0.007571
      dyz     :     0.003977
      dx2y2   :     0.017574
      dxy     :     0.034873
      f0      :     0.001676  f :     0.018100
      f+1     :     0.001490
      f-1     :     0.000846
      f+2     :     0.000745
      f-2     :     0.003542
      f+3     :     0.003503
      f-3     :     0.006297
 92 H s       :     0.635130  s :     0.635130
      pz      :     0.118732  p :     0.385249
      px      :     0.140188
      py      :     0.126329
      dz2     :     0.008792  d :     0.100780
      dxz     :     0.029738
      dyz     :     0.006271
      dx2y2   :     0.024767
      dxy     :     0.031212
 93 H s       :     0.613859  s :     0.613859
      pz      :     0.123186  p :     0.411509
      px      :     0.131341
      py      :     0.156981
      dz2     :     0.014100  d :     0.101982
      dxz     :     0.018615
      dyz     :     0.019233
      dx2y2   :     0.027704
      dxy     :     0.022329
 94 O s       :     3.194997  s :     3.194997
      pz      :     1.459218  p :     4.436818
      px      :     1.527617
      py      :     1.449983
      dz2     :     0.012225  d :     0.114089
      dxz     :     0.038550
      dyz     :     0.025116
      dx2y2   :     0.020983
      dxy     :     0.017214
      f0      :     0.001922  f :     0.022389
      f+1     :     0.004516
      f-1     :     0.001178
      f+2     :     0.005304
      f-2     :     0.003495
      f+3     :     0.003055
      f-3     :     0.002920
 95 H s       :     0.571239  s :     0.571239
      pz      :     0.194146  p :     0.448310
      px      :     0.159160
      py      :     0.095004
      dz2     :     0.027327  d :     0.096233
      dxz     :     0.026063
      dyz     :     0.017910
      dx2y2   :     0.013558
      dxy     :     0.011375
 96 H s       :     0.623334  s :     0.623334
      pz      :     0.098739  p :     0.371113
      px      :     0.110704
      py      :     0.161669
      dz2     :     0.015470  d :     0.098499
      dxz     :     0.007465
      dyz     :     0.023988
      dx2y2   :     0.024265
      dxy     :     0.027310
 97 O s       :     3.239844  s :     3.239844
      pz      :     1.601072  p :     4.550073
      px      :     1.453608
      py      :     1.495393
      dz2     :     0.007251  d :     0.077772
      dxz     :     0.015322
      dyz     :     0.009749
      dx2y2   :     0.035499
      dxy     :     0.009951
      f0      :     0.002009  f :     0.018180
      f+1     :     0.001777
      f-1     :     0.000801
      f+2     :     0.004727
      f-2     :     0.000714
      f+3     :     0.004109
      f-3     :     0.004043
 98 H s       :     0.611566  s :     0.611566
      pz      :     0.111224  p :     0.436322
      px      :     0.099830
      py      :     0.225268
      dz2     :     0.014237  d :     0.098823
      dxz     :     0.004706
      dyz     :     0.029313
      dx2y2   :     0.025969
      dxy     :     0.024598
 99 H s       :     0.602380  s :     0.602380
      pz      :     0.116012  p :     0.424067
      px      :     0.219768
      py      :     0.088287
      dz2     :     0.015703  d :     0.088550
      dxz     :     0.024344
      dyz     :     0.006020
      dx2y2   :     0.020498
      dxy     :     0.021986
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 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 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      6.4852     6.0000    -0.4852     3.7914     3.7914     0.0000
  1 H      0.8200     1.0000     0.1800     0.9857     0.9857     0.0000
  2 H      0.8263     1.0000     0.1737     0.9537     0.9537     0.0000
  3 C      6.0854     6.0000    -0.0854     3.2077     3.2077    -0.0000
  4 H      0.7884     1.0000     0.2116     0.9741     0.9741    -0.0000
  5 H      0.8520     1.0000     0.1480     1.0119     1.0119    -0.0000
  6 C      6.1635     6.0000    -0.1635     3.5751     3.5751    -0.0000
  7 H      0.8701     1.0000     0.1299     0.9843     0.9843    -0.0000
  8 H      0.8428     1.0000     0.1572     1.0217     1.0217    -0.0000
  9 C      6.2377     6.0000    -0.2377     3.7407     3.7407    -0.0000
 10 H      0.8040     1.0000     0.1960     0.9446     0.9446    -0.0000
 11 H      0.8163     1.0000     0.1837     0.9784     0.9784    -0.0000
 12 O      8.5770     8.0000    -0.5770     1.9438     1.9438     0.0000
 13 H      0.6818     1.0000     0.3182     0.9168     0.9168     0.0000
 14 O      8.3505     8.0000    -0.3505     1.7253     1.7253    -0.0000
 15 H      0.7461     1.0000     0.2539     0.9617     0.9617    -0.0000
 16 O      8.5967     8.0000    -0.5967     1.9093     1.9093     0.0000
 17 H      0.7143     1.0000     0.2857     0.9626     0.9626     0.0000
 18 H      0.7429     1.0000     0.2571     0.9559     0.9559    -0.0000
 19 O      8.5806     8.0000    -0.5806     1.9962     1.9962    -0.0000
 20 H      0.7207     1.0000     0.2793     0.9587     0.9587    -0.0000
 21 H      0.7324     1.0000     0.2676     0.9794     0.9794     0.0000
 22 O      8.5244     8.0000    -0.5244     1.9720     1.9720    -0.0000
 23 H      0.8039     1.0000     0.1961     1.0236     1.0236    -0.0000
 24 H      0.7194     1.0000     0.2806     0.9553     0.9553    -0.0000
 25 O      8.6009     8.0000    -0.6009     2.0666     2.0666    -0.0000
 26 H      0.7096     1.0000     0.2904     0.9387     0.9387    -0.0000
 27 H      0.7034     1.0000     0.2966     0.9062     0.9062    -0.0000
 28 O      8.4711     8.0000    -0.4711     2.0270     2.0270    -0.0000
 29 H      0.7947     1.0000     0.2053     1.0051     1.0051    -0.0000
 30 H      0.7385     1.0000     0.2615     0.9444     0.9444    -0.0000
 31 O      8.5269     8.0000    -0.5269     1.8910     1.8910     0.0000
 32 H      0.7914     1.0000     0.2086     0.9974     0.9974     0.0000
 33 H      0.6890     1.0000     0.3110     0.9381     0.9381    -0.0000
 34 O      8.6131     8.0000    -0.6131     1.8115     1.8115     0.0000
 35 H      0.7208     1.0000     0.2792     0.9223     0.9223    -0.0000
 36 H      0.6901     1.0000     0.3099     0.9444     0.9444     0.0000
 37 O      8.5561     8.0000    -0.5561     1.8948     1.8948    -0.0000
 38 H      0.6970     1.0000     0.3030     0.9233     0.9233    -0.0000
 39 H      0.7101     1.0000     0.2899     0.9513     0.9513    -0.0000
 40 O      8.5384     8.0000    -0.5384     1.9838     1.9838     0.0000
 41 H      0.7409     1.0000     0.2591     0.9932     0.9932     0.0000
 42 H      0.7047     1.0000     0.2953     0.9551     0.9551    -0.0000
 43 O      8.5807     8.0000    -0.5807     1.8730     1.8730     0.0000
 44 H      0.7283     1.0000     0.2717     0.9763     0.9763    -0.0000
 45 H      0.6852     1.0000     0.3148     0.9392     0.9392     0.0000
 46 O      8.5745     8.0000    -0.5745     1.8967     1.8967    -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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0221 B(  0-C ,  2-H ) :   1.0662 B(  0-C ,  3-C ) :   0.5809 
B(  0-C ,  6-C ) :   0.1378 B(  0-C , 14-O ) :   0.8901 B(  3-C ,  4-H ) :   0.9895 
B(  3-C ,  5-H ) :   1.0050 B(  3-C ,  6-C ) :   0.7978 B(  3-C ,  9-C ) :   0.1250 
B(  6-C ,  7-H ) :   1.0118 B(  6-C ,  8-H ) :   0.9929 B(  6-C ,  9-C ) :   0.7182 
B(  9-C , 10-H ) :   0.9968 B(  9-C , 11-H ) :   1.0181 B(  9-C , 12-O ) :   0.8849 
B( 12-O , 13-H ) :   0.9212 B( 12-O , 79-O ) :   0.1043 B( 14-O , 15-H ) :   0.9412 
B( 16-O , 17-H ) :   0.9018 B( 16-O , 18-H ) :   0.9453 B( 19-O , 20-H ) :   0.9164 
B( 19-O , 21-H ) :   0.9267 B( 22-O , 23-H ) :   0.9447 B( 22-O , 24-H ) :   0.9480 
B( 25-O , 26-H ) :   0.9021 B( 25-O , 27-H ) :   0.9413 B( 28-O , 29-H ) :   0.9769 
B( 28-O , 30-H ) :   0.9278 B( 31-O , 32-H ) :   0.9519 B( 31-O , 33-H ) :   0.9287 
B( 34-O , 35-H ) :   0.8679 B( 34-O , 36-H ) :   0.9285 B( 37-O , 38-H ) :   0.9120 
B( 37-O , 39-H ) :   0.9392 B( 40-O , 41-H ) :   0.9337 B( 40-O , 42-H ) :   0.9512 
B( 43-O , 44-H ) :   0.9346 B( 43-O , 45-H ) :   0.9219 B( 46-O , 47-H ) :   0.8999 
B( 46-O , 48-H ) :   0.9795 B( 49-O , 50-H ) :   0.8908 B( 49-O , 51-H ) :   0.9288 
B( 52-O , 53-H ) :   0.8906 B( 52-O , 54-H ) :   0.9973 B( 55-O , 56-H ) :   0.9219 
B( 55-O , 57-H ) :   0.8705 B( 58-O , 59-H ) :   0.8280 B( 58-O , 60-H ) :   0.8793 
B( 61-O , 62-H ) :   0.9070 B( 61-O , 63-H ) :   0.8832 B( 64-O , 65-H ) :   0.8613 
B( 64-O , 66-H ) :   0.8361 B( 67-O , 68-H ) :   0.9198 B( 67-O , 69-H ) :   0.9105 
B( 70-O , 71-H ) :   0.9468 B( 70-O , 72-H ) :   0.9297 B( 73-O , 74-H ) :   0.9459 
B( 73-O , 75-H ) :   0.8598 B( 76-O , 77-H ) :   0.9033 B( 76-O , 78-H ) :   0.9301 
B( 79-O , 80-H ) :   0.9510 B( 79-O , 81-H ) :   0.9308 B( 82-O , 83-H ) :   0.9509 
B( 82-O , 84-H ) :   1.0049 B( 85-O , 86-H ) :   0.8707 B( 85-O , 87-H ) :   0.9643 
B( 88-O , 89-H ) :   0.9563 B( 88-O , 90-H ) :   0.9582 B( 91-O , 92-H ) :   0.9628 
B( 91-O , 93-H ) :   0.9159 B( 94-O , 95-H ) :   0.8328 B( 94-O , 96-H ) :   0.9346 
B( 97-O , 98-H ) :   0.9127 B( 97-O , 99-H ) :   0.8162 

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

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

Total SCF time: 0 days 0 hours 9 min 24 sec 

Total time                  ....     564.932 sec
Sum of individual times     ....     548.671 sec  ( 97.1%)

Fock matrix formation       ....     485.810 sec  ( 86.0%)
  Split-RI-J                ....      40.773 sec  (  8.4% of F)
  Chain of spheres X        ....     408.613 sec  ( 84.1% of F)
  XC integration            ....      28.659 sec  (  5.9% of F)
    Basis function eval.    ....       5.560 sec  ( 19.4% of XC)
    Density eval.           ....      11.304 sec  ( 39.4% of XC)
    XC-Functional eval.     ....       0.303 sec  (  1.1% of XC)
    XC-Potential eval.      ....       6.932 sec  ( 24.2% of XC)
Diagonalization             ....       9.698 sec  (  1.7%)
Density matrix formation    ....       1.864 sec  (  0.3%)
Population analysis         ....       3.144 sec  (  0.6%)
Initial guess               ....       4.916 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.490 sec  (  1.9%)
SOSCF solution              ....      11.812 sec  (  2.1%)
Grid generation             ....      20.939 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 984.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2620.354972384854
-------------------------   --------------------



           ************************************************************
           *        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                  ...  631
Basis set dimensions             ... 2488
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 24.5 sec)
RI-J gradient            (SHARK) ... done (  9.1 sec)
COSX-gradient                    ... done (101.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1593 FIXED CARTESIAN COORDINATES
   1   C   :   -0.036499280   -0.006572054    0.038206706
   2   H   :   -0.003911431   -0.010366712    0.003316345
   3   H   :    0.028866885    0.006429102   -0.014023318
   4   C   :    0.003911438    0.018271350    0.003860163
   5   H   :    0.008416917   -0.000877717   -0.019455377
   6   H   :    0.008484796    0.003464899    0.001940862
   7   C   :   -0.021705886   -0.039339295    0.004038771
   8   H   :    0.005013553    0.009342119    0.016130131
   9   H   :    0.001690350    0.017147307   -0.015999552
  10   C   :   -0.000392388   -0.006809626   -0.032760955
  11   H   :    0.002749837   -0.002488405    0.005198879
  12   H   :    0.007914584    0.014297774    0.012981562
  13   O   :   -0.017964427    0.040586001    0.026100400
  14   H   :    0.011798228   -0.045720745   -0.007211919
  15   O   :    0.007348675   -0.000914603   -0.018639729
  16   H   :   -0.005405548    0.003379140   -0.006228711
  17   O   :    0.006813689   -0.004998393   -0.011130600
  18   H   :   -0.013250282    0.008282723    0.021818942
  19   H   :    0.006855151   -0.001986095   -0.006832937
  20   O   :   -0.015262020   -0.000887455    0.027595037
  21   H   :    0.002497713   -0.010686090   -0.005379594
  22   H   :    0.008223623    0.011324365   -0.012625627
  23   O   :    0.002860268   -0.008668900   -0.015167096
  24   H   :   -0.004632718    0.010333922    0.011134542
  25   H   :   -0.005509388   -0.000662159    0.000698288
  26   O   :   -0.021737691    0.033668423   -0.000319526
  27   H   :    0.031720563   -0.030002148    0.008724588
  28   H   :   -0.012445323   -0.002653687   -0.010717179
  29   O   :    0.001645599    0.010855770    0.003724608
  30   H   :   -0.003222167    0.021676959   -0.006436146
  31   H   :   -0.001141033   -0.031907987    0.002247371
  32   O   :   -0.020415227    0.021094018    0.064197217
  33   H   :    0.029969578   -0.014913408   -0.062684390
  34   H   :   -0.018863613    0.006065991   -0.000308940
  35   O   :    0.001966759    0.046671421   -0.021637606
  36   H   :   -0.004352853   -0.031001179   -0.005953626
  37   H   :   -0.003276675   -0.007288212    0.029133094
  38   O   :    0.030055057   -0.016667312    0.000500021
  39   H   :   -0.022478133   -0.004415128   -0.017451359
  40   H   :   -0.004549710    0.009244723    0.009284195
  41   O   :   -0.040296564   -0.015324001    0.017506438
  42   H   :    0.031766131   -0.014528187   -0.016489442
  43   H   :    0.007195278    0.041806525    0.004624205
  44   O   :   -0.018490938   -0.010194731   -0.008134685
  45   H   :    0.005899839   -0.002403815    0.006538375
  46   H   :    0.009287440    0.009513688    0.000917893
  47   O   :   -0.019333520    0.011921120   -0.008165456
  48   H   :    0.014289088   -0.008579457   -0.013528186
  49   H   :    0.005425496   -0.006205922    0.003570470
  50   O   :   -0.002872548   -0.004116424    0.016135106
  51   H   :    0.002910338   -0.020620277   -0.015217280
  52   H   :    0.003153171    0.011543973    0.001650611
  53   O   :   -0.006486244   -0.055222248   -0.048189355
  54   H   :    0.007346947    0.005634749    0.007466226
  55   H   :   -0.006935201    0.036107462    0.031634434
  56   O   :   -0.017557093   -0.035162880    0.005221604
  57   H   :    0.007328112    0.041285015    0.010041106
  58   H   :    0.028784826    0.004612612   -0.022222103
  59   O   :    0.009574755    0.002163335    0.027588118
  60   H   :   -0.008901204    0.000950700   -0.036281319
  61   H   :   -0.006576437   -0.008299077    0.000176173
  62   O   :   -0.002321536   -0.006521671   -0.002454313
  63   H   :   -0.009115328    0.003871750    0.004760496
  64   H   :    0.002574820    0.009706781   -0.007873075
  65   O   :    0.004815019   -0.032699696    0.005321531
  66   H   :   -0.001418684    0.001369222    0.000825435
  67   H   :    0.021322663    0.032756861   -0.002421537
  68   O   :    0.000985546   -0.007597467   -0.004576835
  69   H   :    0.014244452   -0.003608395    0.012131528
  70   H   :   -0.013084528    0.013368712    0.008641928
  71   O   :    0.001625250   -0.012006830   -0.004895844
  72   H   :   -0.008646579    0.008060535    0.010668706
  73   H   :    0.006149568    0.013848075   -0.002757431
  74   O   :   -0.017991162   -0.016795181    0.031553197
  75   H   :   -0.002126169    0.015625224    0.018008176
  76   H   :    0.024037728    0.003324554   -0.050603112
  77   O   :   -0.006464773   -0.000283483   -0.004749975
  78   H   :   -0.004413498    0.002603287   -0.000766088
  79   H   :   -0.001741420   -0.001030337    0.006547143
  80   O   :   -0.007630909   -0.006986914    0.023111250
  81   H   :    0.009501763    0.001825687   -0.020189297
  82   H   :   -0.009097103    0.007093707   -0.003552975
  83   O   :   -0.008672905   -0.000043179   -0.016056921
  84   H   :   -0.001762178   -0.003209123   -0.004366192
  85   H   :    0.009416503    0.000173029    0.009115311
  86   O   :   -0.015707598   -0.004092395   -0.004566510
  87   H   :    0.011892139   -0.000101906    0.000167894
  88   H   :   -0.000146040   -0.001796173    0.008059347
  89   O   :    0.011793154   -0.000703439   -0.008511725
  90   H   :   -0.001480897    0.008736186   -0.007641169
  91   H   :   -0.018428468   -0.013076939    0.006169640
  92   O   :    0.012932830    0.008919876    0.001692201
  93   H   :    0.012044947    0.001242549   -0.000839150
  94   H   :   -0.011540829    0.001281553    0.007197213
  95   O   :   -0.008080450   -0.017506248   -0.009323991
  96   H   :    0.001812210    0.014081754   -0.002929898
  97   H   :    0.005764986   -0.003279551   -0.001655152
  98   O   :   -0.033441020    0.000353731    0.011143808
  99   H   :    0.009876722   -0.000022805    0.005983912
 100   H   :    0.020950169    0.006689118   -0.011291235
 101   Q   :   -0.253242507   -0.071737228    0.077329994
 102   Q   :    0.059595718    0.159911143   -0.230223888
 103   Q   :    0.201863069   -0.088317496    0.150263573
 104   Q   :   -0.123967742   -0.175966501    0.156633692
 105   Q   :   -0.001458000   -0.033318684   -0.282176124
 106   Q   :    0.134954198    0.212143743    0.134986392
 107   Q   :    0.120365771   -0.175938722    0.157154934
 108   Q   :   -0.259054118   -0.005403321   -0.084008035
 109   Q   :    0.140964093    0.182856813   -0.078952406
 110   Q   :   -0.027816248    0.093334388    0.254098568
 111   Q   :    0.222634524    0.029945006   -0.143459053
 112   Q   :   -0.202122252   -0.124076850   -0.105902346
 113   Q   :    0.242173028   -0.197102111    0.064798972
 114   Q   :    0.011414321    0.234603397   -0.115931083
 115   Q   :   -0.248316633   -0.044231117    0.057306549
 116   Q   :   -0.216763364   -0.144114553   -0.096465060
 117   Q   :    0.233071605    0.082134030   -0.127504273
 118   Q   :   -0.015044505    0.054521245    0.231623198
 119   Q   :    0.222523826    0.047230089    0.089045336
 120   Q   :   -0.144929375   -0.212424329    0.079210506
 121   Q   :   -0.096499265    0.168361344   -0.162673067
 122   Q   :    0.006336025   -0.018671549   -0.282738091
 123   Q   :    0.142454346    0.157631682    0.165670006
 124   Q   :   -0.138623486   -0.141577035    0.110591018
 125   Q   :    0.198568581   -0.165770154   -0.125846922
 126   Q   :   -0.238169010   -0.086601249    0.002478281
 127   Q   :    0.043529110    0.246915070    0.129535853
 128   Q   :    0.008067740   -0.302145083   -0.190659651
 129   Q   :   -0.131897499   -0.022674936    0.277336259
 130   Q   :    0.128851862    0.330523605   -0.090674248
 131   Q   :    0.104754978   -0.075964522   -0.257467115
 132   Q   :   -0.237003641    0.061108647    0.078006918
 133   Q   :    0.128379536    0.006756113    0.171303018
 134   Q   :   -0.187663077   -0.169912537    0.108480953
 135   Q   :   -0.085526651    0.286161118   -0.033287982
 136   Q   :    0.272724607   -0.107232808   -0.075655242
 137   Q   :   -0.273092343   -0.137936774   -0.045570158
 138   Q   :    0.222228776   -0.076629132   -0.113052978
 139   Q   :    0.041409281    0.213321563    0.147712343
 140   Q   :   -0.137893302    0.087688204   -0.231722562
 141   Q   :   -0.105670447   -0.012833198    0.241684828
 142   Q   :    0.238168745   -0.081530720   -0.023459444
 143   Q   :    0.073424571    0.124267662   -0.241662392
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 423   Q   :   -0.022946574   -0.266259958    0.128708813
 424   Q   :   -0.200034305    0.166054487    0.017277487
 425   Q   :   -0.269432375   -0.002924722   -0.014592700
 426   Q   :    0.175048834   -0.126226614    0.200093368
 427   Q   :    0.106162249    0.126391524   -0.185857501
 428   Q   :   -0.206507591   -0.181630047    0.119489655
 429   Q   :    0.042952158    0.258879825    0.035173382
 430   Q   :    0.166406880   -0.080288106   -0.156678164
 431   Q   :   -0.200537328   -0.155252097    0.077284502
 432   Q   :    0.182534307   -0.019589854   -0.249851109
 433   Q   :    0.026660642    0.181918712    0.174782464
 434   Q   :    0.088240850    0.069137586   -0.245414959
 435   Q   :   -0.063862524    0.152124064    0.203060154
 436   Q   :   -0.011847901   -0.221307702    0.041684630
 437   Q   :   -0.152572281   -0.029878843    0.187731377
 438   Q   :    0.186947932    0.205756431   -0.031803891
 439   Q   :   -0.022059198   -0.171379214   -0.151141661
 440   Q   :    0.050673139    0.010735966    0.293794072
 441   Q   :    0.038441616   -0.225943864   -0.150896719
 442   Q   :   -0.078751770    0.211637476   -0.136356814
 443   Q   :    0.122279646    0.251462598    0.103313508
 444   Q   :   -0.192982977   -0.160741479    0.118760754
 445   Q   :    0.071742638   -0.090125641   -0.228430876
 446   Q   :   -0.232266715    0.100412752    0.066930924
 447   Q   :    0.201267708    0.129584581   -0.144850341
 448   Q   :    0.027647404   -0.235198738    0.070160813
 449   Q   :    0.218603318    0.162565341    0.017734833
 450   Q   :   -0.037927747   -0.194615506   -0.221095461
 451   Q   :   -0.190646084    0.032472153    0.207192505
 452   Q   :   -0.204878669   -0.074710799   -0.172789351
 453   Q   :    0.048101415    0.253806321    0.105029626
 454   Q   :    0.159077371   -0.182022027    0.064679777
 455   Q   :    0.290200850    0.058624415    0.028314520
 456   Q   :   -0.078588679   -0.221237711   -0.093891488
 457   Q   :   -0.216605398    0.170373499    0.078974156
 458   Q   :    0.186979499    0.185617654   -0.065563541
 459   Q   :   -0.249628076    0.011026771   -0.017332436
 460   Q   :    0.069249789   -0.191764538    0.086844581
 461   Q   :    0.057521167   -0.166780497    0.228037664
 462   Q   :   -0.151571318   -0.085485635   -0.238485369
 463   Q   :    0.093967983    0.243389086    0.013935249
 464   Q   :   -0.196210336   -0.034681485    0.141091437
 465   Q   :    0.244967897   -0.119088565   -0.005783284
 466   Q   :   -0.049596201    0.159557990   -0.139319282
 467   Q   :    0.097608635    0.210326006    0.004912199
 468   Q   :    0.113774996   -0.255269537   -0.010378418
 469   Q   :   -0.216993711    0.032262684   -0.006053092
 470   Q   :    0.149127560    0.125569936    0.189675143
 471   Q   :    0.126914133   -0.174213438   -0.207380398
 472   Q   :   -0.270891718    0.031135966    0.017000890
 473   Q   :    0.095278201   -0.023993881    0.253853695
 474   Q   :   -0.027803617   -0.207313796   -0.189445391
 475   Q   :   -0.057843096    0.229312202   -0.069867612
 476   Q   :   -0.069582626    0.264961009   -0.092383192
 477   Q   :   -0.034405233   -0.239390173   -0.175212172
 478   Q   :    0.108164829   -0.019968604    0.273021807
 479   Q   :   -0.057458901   -0.104557396   -0.250773447
 480   Q   :   -0.059607293    0.243898722    0.085359132
 481   Q   :    0.114117437   -0.132881138    0.167203793
 482   Q   :    0.184660430    0.048131929   -0.260087881
 483   Q   :   -0.120434077    0.261081240    0.169393995
 484   Q   :   -0.066445637   -0.301294130    0.091134828
 485   Q   :   -0.009372871   -0.043637454    0.325450081
 486   Q   :   -0.131520117    0.243128821   -0.113086492
 487   Q   :    0.140549438   -0.192956963   -0.203043215
 488   Q   :   -0.059882606    0.038059765    0.267278183
 489   Q   :   -0.127018018   -0.185862742   -0.176753856
 490   Q   :    0.183268541    0.144566227   -0.086629897
 491   Q   :   -0.061477064    0.240643273   -0.085808343
 492   Q   :   -0.068444020   -0.132943504    0.217625463
 493   Q   :    0.122317603   -0.115375527   -0.130671656
 494   Q   :    0.214370211   -0.102153159   -0.164407499
 495   Q   :   -0.093892963   -0.159900917    0.190583686
 496   Q   :   -0.098603131    0.256961861   -0.031065099
 497   Q   :   -0.249150907   -0.160380700   -0.058928345
 498   Q   :   -0.010089797    0.254003632    0.073484685
 499   Q   :    0.249399035   -0.091850989   -0.017985988
 500   Q   :    0.037110946    0.241793939   -0.085723322
 501   Q   :   -0.196202119   -0.158267775   -0.004402701
 502   Q   :    0.152226993   -0.091065277    0.089387822
 503   Q   :    0.169703667    0.207332625    0.086700685
 504   Q   :    0.005962389   -0.261470245    0.048751608
 505   Q   :   -0.174210132    0.060468085   -0.141960484
 506   Q   :    0.211740553   -0.206873621    0.008233348
 507   Q   :   -0.254316555   -0.062797751   -0.074812883
 508   Q   :    0.048631481    0.267307882    0.071167306
 509   Q   :   -0.239516585    0.069286272   -0.129200638
 510   Q   :    0.062853873    0.010091365    0.254972449
 511   Q   :    0.178391905   -0.084449692   -0.129901659
 512   Q   :   -0.128103221    0.225969176   -0.025707907
 513   Q   :    0.080127033   -0.122289844    0.224128483
 514   Q   :    0.037927548   -0.100238290   -0.185650377
 515   Q   :    0.160725613    0.055601197    0.226615143
 516   Q   :    0.045492871    0.085116460   -0.255041924
 517   Q   :   -0.201811278   -0.139027595    0.035768189
 518   Q   :   -0.194469869    0.060800893   -0.156852929
 519   Q   :    0.292620625   -0.001994101   -0.031053394
 520   Q   :   -0.094562540   -0.057503103    0.191820942
 521   Q   :    0.252408952   -0.096467976    0.035741644
 522   Q   :   -0.079687301    0.207393076   -0.192558617
 523   Q   :   -0.165345356   -0.111276772    0.155788949
 524   Q   :    0.149165294    0.120873700   -0.163227579
 525   Q   :    0.048311320   -0.185847905    0.172515373
 526   Q   :   -0.210279129    0.069990926   -0.008055820
 527   Q   :   -0.047158693    0.137375765    0.221236852
 528   Q   :    0.244407407   -0.071206990   -0.092461744
 529   Q   :   -0.192178220   -0.062692983   -0.135694397
 530   Q   :   -0.013103351   -0.043216725    0.303089155
 531   Q   :   -0.191216631    0.182712552   -0.143864792
 532   Q   :    0.195388767   -0.144316227   -0.159392816
 533   Q   :    0.212120017    0.028812324   -0.202162369
 534   Q   :   -0.175539252    0.186257716    0.106208419
 535   Q   :   -0.036809996   -0.210619704    0.102494484
 536   Q   :    0.034263085   -0.267191945   -0.094870905
 537   Q   :   -0.162362783    0.092859038    0.180922122
 538   Q   :    0.125702708    0.176402525   -0.081556297
 539   Q   :   -0.164385207   -0.122312906    0.202182038
 540   Q   :    0.164185027    0.234645454    0.023608601
 541   Q   :   -0.002891712   -0.106011036   -0.212202270
 542   Q   :    0.162845232   -0.054008924    0.223338895
 543   Q   :    0.081275771   -0.061674091   -0.271339431
 544   Q   :   -0.249223066    0.119390088    0.050442811
 545   Q   :   -0.265223224   -0.028623158    0.100664458
 546   Q   :    0.172517099   -0.275908364   -0.001548762
 547   Q   :    0.104712918    0.296867552   -0.104680222
 548   Q   :   -0.185824066    0.172568789   -0.151271846
 549   Q   :   -0.010067524   -0.323405873   -0.054583012
 550   Q   :    0.195042452    0.135159523    0.211375799
 551   Q   :   -0.277689369    0.037289820    0.032602477
 552   Q   :    0.133000807    0.049305990   -0.214343241
 553   Q   :    0.133797099   -0.083223458    0.181280956
 554   Q   :    0.211601094    0.153957145    0.173970675
 555   Q   :   -0.206543080    0.132129544   -0.122292551
 556   Q   :   -0.004046292   -0.288604956   -0.053473510
 557   Q   :    0.091714569    0.270725455   -0.007079726
 558   Q   :    0.100901978   -0.204838446    0.169466880
 559   Q   :   -0.180023879   -0.060170621   -0.170399412
 560   Q   :   -0.193683717    0.012138920   -0.176451668
 561   Q   :    0.199200028    0.187529656    0.078995864
 562   Q   :   -0.004416750   -0.195941483    0.098788454
 563   Q   :   -0.138453101   -0.151173479   -0.221666780
 564   Q   :    0.198077913   -0.107276378    0.125787190
 565   Q   :   -0.054126775    0.253264079    0.084523926
 566   Q   :   -0.159219341    0.201464277   -0.155826300
 567   Q   :   -0.028648525    0.006641262    0.297804501
 568   Q   :    0.184418089   -0.211012124   -0.141481847
 569   Q   :   -0.006956563   -0.184809842   -0.195558576
 570   Q   :   -0.219512117    0.096605710    0.166512137
 571   Q   :    0.222530571    0.095950437    0.030307989
 572   Q   :   -0.121466106   -0.052873418   -0.254446454
 573   Q   :    0.310730232    0.023926475    0.036947090
 574   Q   :   -0.181611787    0.032926900    0.219857156
 575   Q   :   -0.051560928   -0.261828311    0.054458435
 576   Q   :   -0.207879477    0.226738253    0.080130736
 577   Q   :    0.257451555    0.036815500   -0.137936936
 578   Q   :   -0.284826552   -0.098553991    0.077793081
 579   Q   :    0.248897415   -0.120610864    0.097777109
 580   Q   :    0.038346709    0.208835223   -0.178278547
 581   Q   :    0.058709388   -0.259565543    0.086730259
 582   Q   :   -0.005108570    0.075775730   -0.256185508
 583   Q   :   -0.048776081    0.188333833    0.167208544
 584   Q   :    0.143523425   -0.251314429   -0.025945645
 585   Q   :   -0.207302756    0.082443696   -0.185658961
 586   Q   :    0.073246179    0.170197702    0.204309148
 587   Q   :   -0.072364762    0.294417223   -0.018365712
 588   Q   :    0.046408520   -0.154505911   -0.204839480
 589   Q   :    0.032210914   -0.136172532    0.227225579
 590   Q   :    0.004438083   -0.264054223   -0.072984024
 591   Q   :    0.229589654    0.190084174   -0.066343297
 592   Q   :   -0.232873476    0.066832366    0.142369283
 593   Q   :    0.059138219   -0.049046379   -0.226172285
 594   Q   :    0.039297241   -0.121201914    0.211383570
 595   Q   :   -0.107034816    0.170519519    0.012147903
 596   Q   :    0.163319594    0.157903840    0.254759866
 597   Q   :   -0.273687907   -0.080672705    0.036164299
 598   Q   :    0.113893463   -0.083187204   -0.284799574
 599   Q   :   -0.207214234    0.162274955   -0.143389641
 600   Q   :    0.202398421    0.119898744    0.179656726
 601   Q   :    0.007291836   -0.275595997   -0.026651306
 602   Q   :   -0.228975346    0.115262972   -0.181120633
 603   Q   :    0.272816786    0.021047944   -0.106250769
 604   Q   :   -0.041801271   -0.132586764    0.292543368
 605   Q   :    0.196077086    0.109101843   -0.223657678
 606   Q   :    0.080464220   -0.036628283    0.263674491
 607   Q   :   -0.274411327   -0.058467854   -0.033876399
 608   Q   :   -0.168440326    0.138741797   -0.140799324
 609   Q   :    0.105126727   -0.243319482   -0.024174231
 610   Q   :    0.074359582    0.105409057    0.169260616
 611   Q   :   -0.247122156    0.034290312    0.084057828
 612   Q   :    0.186676734   -0.132816177    0.114993495
 613   Q   :    0.061005248    0.088204417   -0.201563193
 614   Q   :    0.018949137   -0.283230789    0.071340317
 615   Q   :    0.239217543    0.157768959   -0.048622059
 616   Q   :   -0.263927434    0.116678987   -0.034349023
 617   Q   :   -0.279318927    0.110020862    0.069572362
 618   Q   :    0.177008066   -0.139412304    0.170929297
 619   Q   :    0.106942489    0.019749311   -0.235031077
 620   Q   :    0.166772562    0.170795672    0.168191718
 621   Q   :    0.003358585    0.004376678   -0.283080979
 622   Q   :   -0.166052866   -0.189008689    0.119000338
 623   Q   :    0.017989267    0.228842318   -0.128360882
 624   Q   :    0.126552157   -0.047656908    0.255267950
 625   Q   :   -0.144446963   -0.184032686   -0.110548121
 626   Q   :    0.271085954   -0.016493006    0.098066455
 627   Q   :   -0.114735498    0.217004525   -0.110664959
 628   Q   :   -0.145758730   -0.194689431    0.022788867
 629   Q   :   -0.060280667    0.242693045   -0.072822688
 630   Q   :    0.183179929   -0.186951660   -0.093388335
 631   Q   :   -0.114224659   -0.066278563    0.168626399

Difference to translation invariance:
           :   -0.0000906821    0.0002029434    0.0000177090

Difference to rotation invariance:
           :   -0.0022599825   -0.0000986221   -0.0005012271

Norm of the cartesian gradient     ...    6.3137834509
RMS gradient                       ...    0.1451156914
MAX gradient                       ...    0.3305236054

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

Total SCF gradient time            ...      168.231 sec

One electron gradient       ....      24.510 sec  ( 14.6%)
RI-J Coulomb gradient       ....       9.066 sec  (  5.4%)
COSX gradient               ....     100.994 sec  ( 60.0%)
XC gradient                 ....      13.745 sec  (  8.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 716.2 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                                         ... final001.orca.gbw
Electron density                                ... final001.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.029100, 21.498466 18.314450)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.69752      -0.68540      -0.91742
Nuclear contribution   :     -0.32053       5.56319      -0.98152
                        -----------------------------------------
Total Dipole Moment    :     -1.01805       4.87779      -1.89893
                        -----------------------------------------
Magnitude (a.u.)       :      5.33247
Magnitude (Debye)      :     13.55405



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002025     0.001413     0.001276 
Rotational constants in MHz :    60.709533    42.363617    38.250212 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     3.364504     4.079409     0.688275 
x,y,z [Debye]:     8.551890    10.369033     1.749456 

 

Timings for individual modules:

Sum of individual times         ...      754.822 sec (=  12.580 min)
GTO integral calculation        ...       12.547 sec (=   0.209 min)   1.7 %
SCF iterations                  ...      569.575 sec (=   9.493 min)  75.5 %
SCF Gradient evaluation         ...      172.701 sec (=   2.878 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 42 seconds 258 msec
