
                                 *****************
                                 * 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 = final092.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.38  10.47  12.25  #1
| 28>   H  9.52  9.96  12.8  #2
| 29>   H  9.79  11.24  11.74  #3
| 30>   C  11.01  9.72  11.12  #4
| 31>   H  11.74  9.05  11.54  #5
| 32>   H  10.22  9.15  10.67  #6
| 33>   C  11.64  10.71  10.01  #7
| 34>   H  12.24  10.15  9.29  #8
| 35>   H  12.12  11.55  10.49  #9
| 36>   C  10.52  11.29  9.15  #10
| 37>   H  9.78  11.89  9.77  #11
| 38>   H  9.99  10.48  8.61  #12
| 39>   O  11.03  12.02  8.07  #13
| 40>   H  11.61  12.71  8.37  #14
| 41>   O  11.32  11.11  13.14  #15
| 42>   H  11.72  10.41  13.7  #16
| 43>   O  12.92  12.34  5.31  #17
| 44>   H  13.4  12.64  6.09  #18
| 45>   H  11.99  12.11  5.52  #19
| 46>   O  9.32  12.52  14.76  #20
| 47>   H  9.98  11.95  14.34  #21
| 48>   H  8.59  12.52  14.17  #22
| 49>   O  13.33  6.54  7.59  #23
| 50>   H  14.03  7.13  7.32  #24
| 51>   H  13.86  5.72  7.77  #25
| 52>   O  13.86  6.79  10.82  #26
| 53>   H  14.18  6.13  10.17  #27
| 54>   H  14.14  7.64  10.49  #28
| 55>   O  12.64  12.51  16.85  #29
| 56>   H  12.31  13.39  16.54  #30
| 57>   H  12.44  11.84  16.22  #31
| 58>   O  14.98  11.72  11.66  #32
| 59>   H  14.11  12.14  11.75  #33
| 60>   H  14.72  10.89  11.22  #34
| 61>   O  8.32  8.96  7.52  #35
| 62>   H  8.03  8.62  6.65  #36
| 63>   H  9.1  8.44  7.8  #37
| 64>   O  12.81  13.31  12.22  #38
| 65>   H  12.07  12.77  12.62  #39
| 66>   H  13.39  13.58  12.91  #40
| 67>   O  12.21  15.11  15.65  #41
| 68>   H  11.43  15.09  15.11  #42
| 69>   H  12.97  15.06  15.05  #43
| 70>   O  13.12  4.04  12.49  #44
| 71>   H  13.89  3.97  13.03  #45
| 72>   H  13.16  4.89  12.1  #46
| 73>   O  6.97  12.84  13.46  #47
| 74>   H  6.63  12.61  12.59  #48
| 75>   H  6.47  12.25  14.03  #49
| 76>   O  10.09  14.89  12.98  #50
| 77>   H  9.52  14.1  13.25  #51
| 78>   H  9.62  15.68  13.27  #52
| 79>   O  11.81  8.97  5.83  #53
| 80>   H  12.31  8.65  5.04  #54
| 81>   H  11.32  9.78  5.54  #55
| 82>   O  17.04  13.85  11.24  #56
| 83>   H  17.86  13.39  11.58  #57
| 84>   H  16.25  13.37  11.44  #58
| 85>   O  15.11  5.01  9.1  #59
| 86>   H  15.99  4.84  8.64  #60
| 87>   H  14.74  4.13  9.43  #61
| 88>   O  10.74  10.28  17.11  #62
| 89>   H  11.12  10  17.97  #63
| 90>   H  10.58  11.2  17.38  #64
| 91>   O  11.35  6.36  11.27  #65
| 92>   H  11.14  6.31  12.2  #66
| 93>   H  12.3  6.65  11.22  #67
| 94>   O  13.82  11.33  2.9  #68
| 95>   H  14.75  11.63  2.81  #69
| 96>   H  13.58  11.68  3.76  #70
| 97>   O  6.37  10.6  8.09  #71
| 98>   H  7.13  9.97  8.04  #72
| 99>   H  6.66  11.34  7.52  #73
|100>   O  14.04  9.62  7.25  #74
|101>   H  13.22  9.24  6.89  #75
|102>   H  14.73  9.59  6.52  #76
|103>   O  9.74  13.59  6.14  #77
|104>   H  10.46  14.11  5.73  #78
|105>   H  10.18  13.22  6.9  #79
|106>   O  14.81  12.47  18.95  #80
|107>   H  14.95  13.14  19.69  #81
|108>   H  14.01  12.81  18.49  #82
|109>   O  7.17  8.23  11.58  #83
|110>   H  7.06  8.49  12.52  #84
|111>   H  6.74  8.97  11.09  #85
|112>   O  16.55  5.5  11.48  #86
|113>   H  16.9  6.35  11.74  #87
|114>   H  16.05  5.66  10.66  #88
|115>   O  9.09  12.52  17.58  #89
|116>   H  9.21  12.7  16.64  #90
|117>   H  9.6  13.13  18.11  #91
|118>   O  14.56  12.26  7.61  #92
|119>   H  15.49  12.39  7.45  #93
|120>   H  14.42  11.37  7.43  #94
|121>   O  10.83  7.26  8.46  #95
|122>   H  11.72  7.1  8.2  #96
|123>   H  10.68  6.94  9.4  #97
|124>   O  15.58  10.52  14.21  #98
|125>   H  15.23  11.11  13.51  #99
|126>   H  15.25  10.65  15.1  #100
|127>   O  14.8  9.38  9.97  #101
|128>   H  14.36  9.54  9.1  #102
|129>   H  15.72  9.43  9.71  #103
|130>   O  12.56  9.31  14.97  #104
|131>   H  12.15  9.14  15.83  #105
|132>   H  13.23  8.65  14.95  #106
|133>   O  14.02  14.86  8.85  #107
|134>   H  14.38  15.16  9.73  #108
|135>   H  14.22  13.96  8.86  #109
|136>   O  12.77  15.28  18.49  #110
|137>   H  12.5  15.26  17.49  #111
|138>   H  13.7  15.42  18.54  #112
|139>   Q  0.6645  19.66$  7.39$  7.47$
|140>   Q  0.6645  20.97$  7.8$  6.76$
|141>   Q  -1.3290  20.38$  7.85$  7.34$
|142>   Q  0.6645  7$  15.6$  15.97$
|143>   Q  0.6645  6.88$  17.16$  16.35$
|144>   Q  -1.3290  7.24$  16.4$  16.06$
|145>   Q  0.6645  9.39$  21.07$  6.27$
|146>   Q  0.6645  8.91$  22.27$  7.03$
|147>   Q  -1.3290  8.85$  21.69$  6.45$
|148>   Q  0.6645  16.9$  4.34$  15.27$
|149>   Q  0.6645  17.48$  2.9$  15.12$
|150>   Q  -1.3290  17.25$  3.61$  15.54$
|151>   Q  0.6645  5.1$  6.88$  7.04$
|152>   Q  0.6645  5.75$  8.25$  7.39$
|153>   Q  -1.3290  5.37$  7.51$  7.54$
|154>   Q  0.6645  17.14$  17.26$  10.38$
|155>   Q  0.6645  15.84$  17.47$  9.29$
|156>   Q  -1.3290  16.41$  17.61$  10.03$
|157>   Q  0.6645  5.19$  10.38$  14.23$
|158>   Q  0.6645  5.99$  9.45$  15.12$
|159>   Q  -1.3290  5.69$  10.2$  14.86$
|160>   Q  0.6645  15.52$  16.84$  18.95$
|161>   Q  0.6645  15.78$  16.39$  17.54$
|162>   Q  -1.3290  15.65$  16.28$  18.34$
|163>   Q  0.6645  7.22$  21.69$  10.74$
|164>   Q  0.6645  7.51$  20.35$  10.21$
|165>   Q  -1.3290  7.11$  21.07$  10.21$
|166>   Q  0.6645  2.96$  15.11$  12.23$
|167>   Q  0.6645  3.29$  14.62$  13.63$
|168>   Q  -1.3290  2.77$  14.81$  13$
|169>   Q  0.6645  1.28$  11.15$  14.58$
|170>   Q  0.6645  0.69$  10.98$  13.07$
|171>   Q  -1.3290  0.68$  10.97$  13.95$
|172>   Q  0.6645  17.6$  7.77$  6.16$
|173>   Q  0.6645  17.37$  8.46$  7.51$
|174>   Q  -1.3290  17.39$  7.8$  6.96$
|175>   Q  0.6645  9.38$  11.11$  5.52$
|176>   Q  0.6645  9.19$  10.04$  4.57$
|177>   Q  -1.3290  9.63$  10.62$  4.93$
|178>   Q  0.6645  13.84$  11.34$  20.12$
|179>   Q  0.6645  12.93$  11.29$  21.31$
|180>   Q  -1.3290  13.45$  10.94$  20.77$
|181>   Q  0.6645  5.17$  16.79$  14.35$
|182>   Q  0.6645  5.38$  18.14$  13.81$
|183>   Q  -1.3290  5.29$  17.34$  13.74$
|184>   Q  0.6645  9.66$  3.41$  10.37$
|185>   Q  0.6645  8.44$  4.15$  9.9$
|186>   Q  -1.3290  8.86$  3.48$  10.16$
|187>   Q  0.6645  17.65$  12.76$  6.19$
|188>   Q  0.6645  17.69$  13.6$  7.48$
|189>   Q  -1.3290  17.54$  12.92$  7$
|190>   Q  0.6645  9.76$  7.14$  1.5$
|191>   Q  0.6645  9.26$  5.74$  1.18$
|192>   Q  -1.3290  9.62$  6.48$  0.99$
|193>   Q  0.6645  19.49$  5.15$  9.16$
|194>   Q  0.6645  20.19$  5.77$  10.35$
|195>   Q  -1.3290  20.14$  5.4$  9.64$
|196>   Q  0.6645  17.4$  6.79$  4.26$
|197>   Q  0.6645  18.07$  7.78$  3.44$
|198>   Q  -1.3290  17.67$  7.54$  4.12$
|199>   Q  0.6645  9.2$  12.6$  0.95$
|200>   Q  0.6645  9.49$  11.58$  -0.01$
|201>   Q  -1.3290  9.21$  12.33$  0.2$
|202>   Q  0.6645  20.05$  9.98$  7.36$
|203>   Q  0.6645  19.88$  11.35$  7.72$
|204>   Q  -1.3290  19.83$  10.73$  7.22$
|205>   Q  0.6645  9.79$  15.61$  3.99$
|206>   Q  0.6645  8.2$  15.43$  3.87$
|207>   Q  -1.3290  9.05$  15.37$  3.64$
|208>   Q  0.6645  1.2$  7.83$  10.44$
|209>   Q  0.6645  2.72$  7.37$  10.29$
|210>   Q  -1.3290  1.88$  7.28$  10.32$
|211>   Q  0.6645  18.16$  8.08$  13.64$
|212>   Q  0.6645  18.52$  7.06$  12.69$
|213>   Q  -1.3290  18.03$  7.64$  12.97$
|214>   Q  0.6645  7.79$  4.89$  12.39$
|215>   Q  0.6645  7.41$  6.34$  12.41$
|216>   Q  -1.3290  7.38$  5.53$  12.14$
|217>   Q  0.6645  1.63$  10.75$  6.91$
|218>   Q  0.6645  1.02$  12.06$  7.5$
|219>   Q  -1.3290  1.44$  11.32$  7.52$
|220>   Q  0.6645  12.89$  15.97$  8.03$
|221>   Q  0.6645  11.47$  16.68$  7.93$
|222>   Q  -1.3290  12.28$  16.42$  7.67$
|223>   Q  0.6645  8.42$  15.38$  1.6$
|224>   Q  0.6645  8.79$  15.97$  0.24$
|225>   Q  -1.3290  8.29$  15.56$  0.79$
|226>   Q  0.6645  16.83$  21.44$  8.48$
|227>   Q  0.6645  15.49$  20.66$  8.36$
|228>   Q  -1.3290  16.05$  21.27$  8.17$
|229>   Q  0.6645  18.34$  9.19$  16.55$
|230>   Q  0.6645  18.49$  8.8$  18.1$
|231>   Q  -1.3290  18.45$  8.67$  17.22$
|232>   Q  0.6645  1.7$  14.16$  7.04$
|233>   Q  0.6645  1.09$  14.71$  8.32$
|234>   Q  -1.3290  1.13$  14.22$  7.64$
|235>   Q  0.6645  17.25$  17.05$  15.63$
|236>   Q  0.6645  16.15$  17.92$  15.15$
|237>   Q  -1.3290  16.95$  17.79$  15.37$
|238>   Q  0.6645  20.7$  5.37$  12.61$
|239>   Q  0.6645  20.06$  6.13$  13.72$
|240>   Q  -1.3290  20.22$  5.96$  12.9$
|241>   Q  0.6645  2.08$  8.81$  5.97$
|242>   Q  0.6645  1.02$  9.42$  4.99$
|243>   Q  -1.3290  1.78$  9.34$  5.38$
|244>   Q  0.6645  7.47$  6.08$  10.16$
|245>   Q  0.6645  6.55$  6.65$  9.01$
|246>   Q  -1.3290  7.2$  6.18$  9.37$
|247>   Q  0.6645  10.4$  17.76$  18.75$
|248>   Q  0.6645  11.3$  18.65$  17.96$
|249>   Q  -1.3290  11.01$  18.31$  18.67$
|250>   Q  0.6645  1.89$  7.79$  8.32$
|251>   Q  0.6645  3.41$  7.91$  7.62$
|252>   Q  -1.3290  2.53$  8.01$  7.72$
|253>   Q  0.6645  12.33$  19.74$  8.96$
|254>   Q  0.6645  12.27$  20.47$  7.58$
|255>   Q  -1.3290  12.52$  20.36$  8.42$
|256>   Q  0.6645  4.81$  10.72$  16.47$
|257>   Q  0.6645  5.25$  11.46$  17.75$
|258>   Q  -1.3290  4.71$  11.1$  17.24$
|259>   Q  0.6645  17.68$  12.55$  17.13$
|260>   Q  0.6645  16.27$  12.58$  17.76$
|261>   Q  -1.3290  16.84$  12.48$  17.11$
|262>   Q  0.6645  10.13$  3.05$  7.33$
|263>   Q  0.6645  10.87$  1.74$  6.99$
|264>   Q  -1.3290  10.33$  2.23$  7.38$
|265>   Q  0.6645  4.45$  9.62$  10.27$
|266>   Q  0.6645  5.48$  10.67$  9.76$
|267>   Q  -1.3290  5.06$  10.22$  10.37$
|268>   Q  0.6645  3.36$  4.22$  9.54$
|269>   Q  0.6645  2.14$  4.38$  8.72$
|270>   Q  -1.3290  2.91$  4.06$  8.88$
|271>   Q  0.6645  18.87$  10.99$  14.84$
|272>   Q  0.6645  17.49$  10.43$  14.22$
|273>   Q  -1.3290  18.25$  10.39$  14.63$
|274>   Q  0.6645  19.61$  16.98$  10.09$
|275>   Q  0.6645  19.18$  17.81$  8.78$
|276>   Q  -1.3290  19.09$  17.21$  9.41$
|277>   Q  0.6645  17.81$  3.87$  11.68$
|278>   Q  0.6645  18.01$  2.65$  12.57$
|279>   Q  -1.3290  18.27$  3.26$  12.06$
|280>   Q  0.6645  16.46$  11.19$  1.05$
|281>   Q  0.6645  16.01$  12.56$  0.96$
|282>   Q  -1.3290  16.31$  11.91$  1.37$
|283>   Q  0.6645  19.13$  9.3$  12.02$
|284>   Q  0.6645  20.47$  9.56$  11.27$
|285>   Q  -1.3290  19.63$  9.67$  11.44$
|286>   Q  0.6645  0.7$  10.66$  10.56$
|287>   Q  0.6645  1.53$  11.94$  10.75$
|288>   Q  -1.3290  0.99$  11.34$  10.98$
|289>   Q  0.6645  13.07$  4.93$  2.66$
|290>   Q  0.6645  14.42$  4.65$  1.96$
|291>   Q  -1.3290  13.58$  4.79$  2.02$
|292>   Q  0.6645  11.47$  1.97$  11.49$
|293>   Q  0.6645  11.68$  2.85$  12.65$
|294>   Q  -1.3290  11.34$  2.2$  12.27$
|295>   Q  0.6645  3.05$  9.59$  13.27$
|296>   Q  0.6645  2.47$  8.15$  13.02$
|297>   Q  -1.3290  3.02$  8.71$  13.29$
|298>   Q  0.6645  7.51$  3.93$  16.29$
|299>   Q  0.6645  6.5$  2.96$  15.61$
|300>   Q  -1.3290  6.97$  3.68$  15.71$
|301>   Q  0.6645  20.05$  13.49$  8.97$
|302>   Q  0.6645  20.61$  12.44$  9.96$
|303>   Q  -1.3290  20.21$  12.69$  9.24$
|304>   Q  0.6645  18.56$  11.14$  5.64$
|305>   Q  0.6645  17.3$  10.76$  4.81$
|306>   Q  -1.3290  18.09$  11.04$  4.93$
|307>   Q  0.6645  12.78$  1.77$  16.81$
|308>   Q  0.6645  11.71$  2.91$  17.19$
|309>   Q  -1.3290  12.01$  2.1$  17.07$
|310>   Q  0.6645  4.61$  5.69$  14.44$
|311>   Q  0.6645  5.79$  5.19$  15.37$
|312>   Q  -1.3290  5.18$  5.73$  15.1$
|313>   Q  0.6645  6.75$  7.19$  14.99$
|314>   Q  0.6645  7.96$  8.08$  15.11$
|315>   Q  -1.3290  7.25$  7.8$  14.77$
|316>   Q  0.6645  5.6$  12.95$  4.13$
|317>   Q  0.6645  6.26$  13.72$  2.92$
|318>   Q  -1.3290  6.08$  13.54$  3.74$
|319>   Q  0.6645  7.57$  13.23$  16.99$
|320>   Q  0.6645  6.38$  13.85$  17.67$
|321>   Q  -1.3290  6.89$  13.7$  17.03$
|322>   Q  0.6645  7.66$  9.32$  0.23$
|323>   Q  0.6645  8.69$  9.29$  1.4$
|324>   Q  -1.3290  7.9$  9.28$  1.06$
|325>   Q  0.6645  4.01$  4.77$  7.27$
|326>   Q  0.6645  5.26$  4.62$  6.43$
|327>   Q  -1.3290  4.51$  4.92$  6.59$
|328>   Q  0.6645  7.31$  3.35$  5.75$
|329>   Q  0.6645  6.91$  3.18$  7.18$
|330>   Q  -1.3290  6.93$  3.55$  6.43$
|331>   Q  0.6645  9.33$  2.8$  13.43$
|332>   Q  0.6645  8.12$  3.45$  14.33$
|333>   Q  -1.3290  8.8$  3.41$  13.75$
|334>   Q  0.6645  11.71$  18.7$  15.01$
|335>   Q  0.6645  11.96$  17.32$  15.64$
|336>   Q  -1.3290  11.89$  18.16$  15.62$
|337>   Q  0.6645  12.2$  16.79$  19.98$
|338>   Q  0.6645  12.59$  15.92$  21.34$
|339>   Q  -1.3290  12.27$  16.6$  20.83$
|340>   Q  0.6645  18.15$  15.61$  8.97$
|341>   Q  0.6645  17.51$  14.36$  9.75$
|342>   Q  -1.3290  17.69$  14.88$  9.05$
|343>   Q  0.6645  18.27$  9.91$  9.39$
|344>   Q  0.6645  17.49$  10.92$  8.58$
|345>   Q  -1.3290  17.67$  10.15$  8.84$
|346>   Q  0.6645  9.74$  20.62$  10.31$
|347>   Q  0.6645  9.51$  19.51$  11.42$
|348>   Q  -1.3290  9.44$  19.85$  10.65$
|349>   Q  0.6645  8.63$  5.98$  18.55$
|350>   Q  0.6645  7.2$  6.39$  18.64$
|351>   Q  -1.3290  8.03$  6.53$  18.61$
|352>   Q  0.6645  4.32$  11.13$  12.06$
|353>   Q  0.6645  3.31$  12.2$  12.54$
|354>   Q  -1.3290  3.82$  11.52$  12.63$
|355>   Q  0.6645  9.89$  12.16$  3.14$
|356>   Q  0.6645  9.68$  13.72$  2.98$
|357>   Q  -1.3290  9.83$  12.92$  2.73$
|358>   Q  0.6645  12.69$  11.64$  1.63$
|359>   Q  0.6645  11.37$  12.28$  1.48$
|360>   Q  -1.3290  12.11$  12.01$  1.19$
|361>   Q  0.6645  14.62$  19.82$  12.39$
|362>   Q  0.6645  15.86$  19.15$  12.85$
|363>   Q  -1.3290  15.1$  19.45$  12.98$
|364>   Q  0.6645  18.44$  16.53$  5.79$
|365>   Q  0.6645  19.2$  15.21$  5.49$
|366>   Q  -1.3290  19.05$  15.97$  5.9$
|367>   Q  0.6645  8.68$  5.34$  7.5$
|368>   Q  0.6645  10$  5.89$  7.88$
|369>   Q  -1.3290  9.51$  5.33$  7.52$
|370>   Q  0.6645  15.56$  7.41$  18.65$
|371>   Q  0.6645  16.64$  6.41$  18.17$
|372>   Q  -1.3290  15.88$  6.66$  18.41$
|373>   Q  0.6645  4.09$  8.54$  2.57$
|374>   Q  0.6645  3.09$  8.49$  3.69$
|375>   Q  -1.3290  3.53$  8.88$  3.09$
|376>   Q  0.6645  7.4$  9.83$  19.69$
|377>   Q  0.6645  7.59$  8.32$  19.8$
|378>   Q  -1.3290  7.67$  9.13$  20.05$
|379>   Q  0.6645  12.77$  4.98$  16.36$
|380>   Q  0.6645  11.55$  5.13$  15.41$
|381>   Q  -1.3290  12.01$  4.79$  16.05$
|382>   Q  0.6645  5.51$  19.96$  10.13$
|383>   Q  0.6645  5.47$  18.51$  10.63$
|384>   Q  -1.3290  5.14$  19.26$  10.38$
|385>   Q  0.6645  9.06$  4.04$  18.28$
|386>   Q  0.6645  8.04$  3.6$  19.3$
|387>   Q  -1.3290  8.3$  3.72$  18.51$
|388>   Q  0.6645  11.31$  14.92$  11.11$
|389>   Q  0.6645  12.27$  15.32$  9.98$
|390>   Q  -1.3290  11.56$  15.32$  10.4$
|391>   Q  0.6645  13.28$  8.12$  2.85$
|392>   Q  0.6645  13.45$  9.52$  3.08$
|393>   Q  -1.3290  13.14$  8.79$  3.29$
|394>   Q  0.6645  6.68$  10.3$  4.14$
|395>   Q  0.6645  7.28$  9.63$  2.92$
|396>   Q  -1.3290  7.19$  9.79$  3.74$
|397>   Q  0.6645  10.14$  20.13$  13.47$
|398>   Q  0.6645  9.71$  18.56$  13.41$
|399>   Q  -1.3290  10.23$  19.26$  13.33$
|400>   Q  0.6645  9.02$  16.28$  17.28$
|401>   Q  0.6645  9.74$  15.35$  18.3$
|402>   Q  -1.3290  9.62$  16.03$  17.84$
|403>   Q  0.6645  4.42$  7.3$  12.28$
|404>   Q  0.6645  5.35$  7.47$  11.14$
|405>   Q  -1.3290  4.67$  7.2$  11.5$
|406>   Q  0.6645  12.51$  5.45$  21.98$
|407>   Q  0.6645  11.18$  6.03$  21.43$
|408>   Q  -1.3290  12$  5.86$  21.43$
|409>   Q  0.6645  14.12$  20.08$  15.31$
|410>   Q  0.6645  13.27$  19.27$  16.3$
|411>   Q  -1.3290  13.93$  19.73$  16.06$
|412>   Q  0.6645  16.47$  12.62$  15$
|413>   Q  0.6645  17.25$  13.09$  13.72$
|414>   Q  -1.3290  16.66$  13.13$  14.33$
|415>   Q  0.6645  9.1$  15.29$  10.86$
|416>   Q  0.6645  8.8$  16.04$  9.55$
|417>   Q  -1.3290  8.65$  15.55$  10.23$
|418>   Q  0.6645  10.23$  6.81$  14.59$
|419>   Q  0.6645  9.71$  5.4$  14.26$
|420>   Q  -1.3290  10.21$  6.07$  14.18$
|421>   Q  0.6645  6.82$  13.52$  10.21$
|422>   Q  0.6645  6.77$  12.08$  9.99$
|423>   Q  -1.3290  6.85$  12.74$  10.43$
|424>   Q  0.6645  5.47$  3.45$  10.48$
|425>   Q  0.6645  5.44$  4.91$  10.93$
|426>   Q  -1.3290  5.1$  4.14$  10.83$
|427>   Q  0.6645  20.51$  15.86$  14.25$
|428>   Q  0.6645  19.21$  15.75$  13.31$
|429>   Q  -1.3290  19.84$  15.49$  13.86$
|430>   Q  0.6645  15.16$  5.86$  14.25$
|431>   Q  0.6645  15.76$  5.16$  13.06$
|432>   Q  -1.3290  15.47$  5.18$  13.83$
|433>   Q  0.6645  12.83$  13.69$  1$
|434>   Q  0.6645  13.07$  15.13$  1.52$
|435>   Q  -1.3290  13.09$  14.51$  0.95$
|436>   Q  0.6645  11.75$  3.42$  8.97$
|437>   Q  0.6645  11.7$  4.6$  9.92$
|438>   Q  -1.3290  11.67$  3.78$  9.71$
|439>   Q  0.6645  16.27$  14.15$  21.3$
|440>   Q  0.6645  14.75$  14.09$  21.75$
|441>   Q  -1.3290  15.47$  13.83$  21.35$
|442>   Q  0.6645  15.01$  16.46$  11.31$
|443>   Q  0.6645  13.6$  16.58$  11.35$
|444>   Q  -1.3290  14.28$  16.15$  11.4$
|445>   Q  0.6645  13.15$  9.13$  19.41$
|446>   Q  0.6645  12.36$  7.73$  19.33$
|447>   Q  -1.3290  12.48$  8.58$  19.28$
|448>   Q  0.6645  8.41$  19.71$  3.8$
|449>   Q  0.6645  8.59$  18.8$  5.09$
|450>   Q  -1.3290  8.85$  19.27$  4.43$
|451>   Q  0.6645  7.89$  13.5$  6.59$
|452>   Q  0.6645  6.52$  13.29$  5.92$
|453>   Q  -1.3290  7.12$  13.18$  6.5$
|454>   Q  0.6645  16.59$  17.74$  5.73$
|455>   Q  0.6645  16.36$  17.53$  4.18$
|456>   Q  -1.3290  16.82$  17.7$  4.9$
|457>   Q  0.6645  15.83$  10.11$  18.93$
|458>   Q  0.6645  15.56$  9.52$  20.13$
|459>   Q  -1.3290  15.57$  9.52$  19.34$
|460>   Q  0.6645  12.84$  18.72$  5.34$
|461>   Q  0.6645  14.3$  18.81$  4.78$
|462>   Q  -1.3290  13.6$  18.41$  5.07$
|463>   Q  0.6645  17.92$  12.8$  4.16$
|464>   Q  0.6645  17.96$  14.32$  3.69$
|465>   Q  -1.3290  17.73$  13.63$  4.18$
|466>   Q  0.6645  10.61$  7.65$  5.58$
|467>   Q  0.6645  10.08$  6.37$  6.23$
|468>   Q  -1.3290  10.23$  6.9$  5.58$
|469>   Q  0.6645  1.98$  7.62$  16.49$
|470>   Q  0.6645  2.68$  7.37$  15.06$
|471>   Q  -1.3290  2.18$  7.23$  15.74$
|472>   Q  0.6645  5.94$  4.3$  3.99$
|473>   Q  0.6645  6.52$  5.49$  4.63$
|474>   Q  -1.3290  6.32$  5.04$  3.96$
|475>   Q  0.6645  17.29$  14.56$  15.7$
|476>   Q  0.6645  18.5$  15.27$  15.21$
|477>   Q  -1.3290  17.73$  15.24$  15.53$
|478>   Q  0.6645  2.71$  14.39$  4.15$
|479>   Q  0.6645  3.23$  13.75$  5.55$
|480>   Q  -1.3290  2.69$  13.87$  4.9$
|481>   Q  0.6645  11.39$  8.84$  2.23$
|482>   Q  0.6645  10.84$  9.63$  1.01$
|483>   Q  -1.3290  10.79$  9.17$  1.7$
|484>   Q  0.6645  11.7$  16.21$  5.65$
|485>   Q  0.6645  11.75$  15.9$  4.15$
|486>   Q  -1.3290  11.38$  15.98$  4.89$
|487>   Q  0.6645  8.87$  7.68$  17.23$
|488>   Q  0.6645  9.66$  8.89$  16.74$
|489>   Q  -1.3290  9.31$  8.13$  16.66$
|490>   Q  0.6645  3.77$  15.73$  15.77$
|491>   Q  0.6645  4.92$  14.59$  15.92$
|492>   Q  -1.3290  4.39$  15.13$  15.52$
|493>   Q  0.6645  15.39$  7.89$  16.09$
|494>   Q  0.6645  15.42$  8.4$  14.67$
|495>   Q  -1.3290  15.26$  7.82$  15.26$
|496>   Q  0.6645  5.99$  15.49$  4.57$
|497>   Q  0.6645  5.43$  16.8$  4.95$
|498>   Q  -1.3290  6.02$  16.23$  4.87$
|499>   Q  0.6645  11.18$  0.06$  9.23$
|500>   Q  0.6645  9.97$  0.8$  9.08$
|501>   Q  -1.3290  10.57$  0.45$  9.52$
|502>   Q  0.6645  14.5$  5.35$  18.56$
|503>   Q  0.6645  13.55$  4.3$  19.1$
|504>   Q  -1.3290  13.83$  4.83$  18.54$
|505>   Q  0.6645  4.48$  7.47$  17.86$
|506>   Q  0.6645  5.08$  6.47$  16.76$
|507>   Q  -1.3290  4.96$  6.84$  17.53$
|508>   Q  0.6645  7.96$  16.91$  14.37$
|509>   Q  0.6645  7.84$  16.98$  12.81$
|510>   Q  -1.3290  8.25$  17.06$  13.55$
|511>   Q  0.6645  19.12$  5.78$  15.2$
|512>   Q  0.6645  19.15$  6.92$  16.08$
|513>   Q  -1.3290  19.45$  6.47$  15.46$
|514>   Q  0.6645  7.96$  2.15$  9.08$
|515>   Q  0.6645  7.28$  0.76$  8.71$
|516>   Q  -1.3290  7.45$  1.62$  8.67$
|517>   Q  0.6645  15.44$  16.32$  7.32$
|518>   Q  0.6645  14.76$  17.59$  6.81$
|519>   Q  -1.3290  15.34$  17.14$  7.2$
|520>   Q  0.6645  10.28$  19.37$  1.53$
|521>   Q  0.6645  9.82$  18.64$  2.76$
|522>   Q  -1.3290  10.14$  18.71$  1.99$
|523>   Q  0.6645  14.59$  3.36$  17.15$
|524>   Q  0.6645  15.66$  2.82$  16.15$
|525>   Q  -1.3290  14.95$  2.76$  16.64$
|526>   Q  0.6645  10.17$  13.12$  20.21$
|527>   Q  0.6645  11.36$  13.8$  19.4$
|528>   Q  -1.3290  10.56$  13.61$  19.59$
|529>   Q  0.6645  13.8$  1.92$  8.56$
|530>   Q  0.6645  14.77$  1.05$  7.72$
|531>   Q  -1.3290  14.21$  1.68$  7.83$
|532>   Q  0.6645  3.2$  12.17$  16.02$
|533>   Q  0.6645  3.13$  13.5$  15.45$
|534>   Q  -1.3290  2.84$  12.77$  15.57$
|535>   Q  0.6645  5.98$  16.68$  11.76$
|536>   Q  0.6645  6.92$  16.3$  10.62$
|537>   Q  -1.3290  6.37$  16.76$  11.01$
|538>   Q  0.6645  11.05$  9.71$  20.58$
|539>   Q  0.6645  9.54$  9.85$  20.5$
|540>   Q  -1.3290  10.29$  10.02$  20.81$
|541>   Q  0.6645  13.62$  9.1$  0.05$
|542>   Q  0.6645  13.04$  7.66$  0.1$
|543>   Q  -1.3290  13.47$  8.33$  0.4$
|544>   Q  0.6645  16.7$  16.15$  13.57$
|545>   Q  0.6645  16.98$  15.31$  12.37$
|546>   Q  -1.3290  16.92$  16.01$  12.78$
|547>   Q  0.6645  7.52$  7.97$  4.68$
|548>   Q  0.6645  8.41$  6.96$  5.24$
|549>   Q  -1.3290  7.66$  7.28$  5.11$
|550>   Q  0.6645  11.69$  17.42$  10.26$
|551>   Q  0.6645  11.96$  18.64$  11.13$
|552>   Q  -1.3290  12.12$  18.12$  10.51$
|553>   Q  0.6645  14.98$  9.88$  4.45$
|554>   Q  0.6645  16.24$  9.01$  4.7$
|555>   Q  -1.3290  15.65$  9.61$  4.87$
|556>   Q  0.6645  4.57$  15.97$  10.37$
|557>   Q  0.6645  3.18$  16.67$  10.62$
|558>   Q  -1.3290  3.71$  15.99$  10.51$
|559>   Q  0.6645  15.35$  16.28$  2.61$
|560>   Q  0.6645  15.09$  17.63$  1.91$
|561>   Q  -1.3290  15.52$  17.11$  2.39$
|562>   Q  0.6645  13.94$  19.87$  10.12$
|563>   Q  0.6645  15.34$  19.3$  10.34$
|564>   Q  -1.3290  14.74$  19.87$  10.44$
|565>   Q  0.6645  11.94$  17.39$  2.3$
|566>   Q  0.6645  12.97$  17.42$  3.31$
|567>   Q  -1.3290  12.56$  17.04$  2.71$
|568>   Q  0.6645  14.51$  15.33$  13.12$
|569>   Q  0.6645  15.11$  14.31$  14.03$
|570>   Q  -1.3290  14.58$  14.9$  13.82$
|571>   Q  0.6645  7.6$  4.15$  1$
|572>   Q  0.6645  7.58$  4.68$  2.39$
|573>   Q  -1.3290  7.95$  4.35$  1.72$
|574>   Q  0.6645  18.2$  4.14$  7.46$
|575>   Q  0.6645  17.63$  5.59$  7.35$
|576>   Q  -1.3290  17.92$  4.87$  7.75$
|577>   Q  0.6645  15.12$  2.15$  10.88$
|578>   Q  0.6645  13.67$  2.57$  11$
|579>   Q  -1.3290  14.37$  2.39$  10.58$
|580>   Q  0.6645  10$  0.94$  13.08$
|581>   Q  0.6645  9.8$  0.36$  14.46$
|582>   Q  -1.3290  9.58$  0.5$  13.65$
|583>   Q  0.6645  7.59$  2.14$  11.52$
|584>   Q  0.6645  8.03$  1.14$  12.66$
|585>   Q  -1.3290  7.55$  1.42$  12.01$
|586>   Q  0.6645  19.99$  12.83$  15.82$
|587>   Q  0.6645  21.05$  12.15$  14.81$
|588>   Q  -1.3290  20.28$  12.35$  15.16$
|589>   Q  0.6645  3.14$  13.98$  9.74$
|590>   Q  0.6645  2.12$  12.99$  9.02$
|591>   Q  -1.3290  2.81$  13.21$  9.5$
|592>   Q  0.6645  16.47$  4.44$  5.35$
|593>   Q  0.6645  16.93$  4.21$  3.98$
|594>   Q  -1.3290  17.03$  4.48$  4.78$
|595>   Q  0.6645  9.58$  18.38$  9.17$
|596>   Q  0.6645  9.18$  17.73$  7.92$
|597>   Q  -1.3290  9.56$  17.73$  8.67$
|598>   Q  0.6645  11.86$  5.79$  4.9$
|599>   Q  0.6645  12.13$  4.34$  4.29$
|600>   Q  -1.3290  12.34$  5.14$  4.56$
|601>   Q  0.6645  11.38$  4.64$  19.13$
|602>   Q  0.6645  10.88$  4.84$  17.7$
|603>   Q  -1.3290  10.78$  4.75$  18.52$
|604>   Q  0.6645  19.18$  11.64$  12.11$
|605>   Q  0.6645  19.45$  12.49$  13.32$
|606>   Q  -1.3290  19.09$  12.36$  12.56$
|607>   Q  0.6645  7.25$  18.53$  6.81$
|608>   Q  0.6645  7.49$  17.05$  6.21$
|609>   Q  -1.3290  7.69$  17.83$  6.57$
|610>   Q  0.6645  3.76$  13.16$  7.95$
|611>   Q  0.6645  4.55$  14.3$  7.18$
|612>   Q  -1.3290  4.06$  13.62$  7.26$
|613>   Q  0.6645  21.5$  14.33$  12.07$
|614>   Q  0.6645  20.12$  14.11$  11.74$
|615>   Q  -1.3290  20.84$  14.42$  11.61$
|616>   Q  0.6645  14.16$  14.18$  3.69$
|617>   Q  0.6645  15.7$  14.07$  3.56$
|618>   Q  -1.3290  14.92$  14.4$  3.42$
|619>   Q  0.6645  4.75$  10.8$  5.59$
|620>   Q  0.6645  4.25$  10.81$  4.27$
|621>   Q  -1.3290  4.72$  11.1$  4.86$
|622>   Q  0.6645  4.03$  6.34$  2.01$
|623>   Q  0.6645  5.33$  6.44$  2.86$
|624>   Q  -1.3290  4.77$  6.67$  2.26$
|625>   Q  0.6645  11.54$  20.9$  5.5$
|626>   Q  0.6645  10.51$  19.66$  5.3$
|627>   Q  -1.3290  11.1$  20.16$  5.67$
|628>   Q  0.6645  6.83$  12.37$  19.68$
|629>   Q  0.6645  7.79$  11.92$  18.68$
|630>   Q  -1.3290  7.04$  11.87$  19.02$
|631>   Q  0.6645  3.84$  4.12$  12.73$
|632>   Q  0.6645  3.18$  3.64$  14.11$
|633>   Q  -1.3290  3.42$  4.19$  13.48$
|634>   Q  0.6645  14.24$  3.26$  6.36$
|635>   Q  0.6645  13.89$  4.54$  5.44$
|636>   Q  -1.3290  14.38$  3.96$  5.88$
|637>   Q  0.6645  3.93$  9.64$  18.23$
|638>   Q  0.6645  3.68$  9.19$  19.59$
|639>   Q  -1.3290  3.46$  9.25$  18.81$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.380000   10.470000   12.250000
  H      9.520000    9.960000   12.800000
  H      9.790000   11.240000   11.740000
  C     11.010000    9.720000   11.120000
  H     11.740000    9.050000   11.540000
  H     10.220000    9.150000   10.670000
  C     11.640000   10.710000   10.010000
  H     12.240000   10.150000    9.290000
  H     12.120000   11.550000   10.490000
  C     10.520000   11.290000    9.150000
  H      9.780000   11.890000    9.770000
  H      9.990000   10.480000    8.610000
  O     11.030000   12.020000    8.070000
  H     11.610000   12.710000    8.370000
  O     11.320000   11.110000   13.140000
  H     11.720000   10.410000   13.700000
  O     12.920000   12.340000    5.310000
  H     13.400000   12.640000    6.090000
  H     11.990000   12.110000    5.520000
  O      9.320000   12.520000   14.760000
  H      9.980000   11.950000   14.340000
  H      8.590000   12.520000   14.170000
  O     13.330000    6.540000    7.590000
  H     14.030000    7.130000    7.320000
  H     13.860000    5.720000    7.770000
  O     13.860000    6.790000   10.820000
  H     14.180000    6.130000   10.170000
  H     14.140000    7.640000   10.490000
  O     12.640000   12.510000   16.850000
  H     12.310000   13.390000   16.540000
  H     12.440000   11.840000   16.220000
  O     14.980000   11.720000   11.660000
  H     14.110000   12.140000   11.750000
  H     14.720000   10.890000   11.220000
  O      8.320000    8.960000    7.520000
  H      8.030000    8.620000    6.650000
  H      9.100000    8.440000    7.800000
  O     12.810000   13.310000   12.220000
  H     12.070000   12.770000   12.620000
  H     13.390000   13.580000   12.910000
  O     12.210000   15.110000   15.650000
  H     11.430000   15.090000   15.110000
  H     12.970000   15.060000   15.050000
  O     13.120000    4.040000   12.490000
  H     13.890000    3.970000   13.030000
  H     13.160000    4.890000   12.100000
  O      6.970000   12.840000   13.460000
  H      6.630000   12.610000   12.590000
  H      6.470000   12.250000   14.030000
  O     10.090000   14.890000   12.980000
  H      9.520000   14.100000   13.250000
  H      9.620000   15.680000   13.270000
  O     11.810000    8.970000    5.830000
  H     12.310000    8.650000    5.040000
  H     11.320000    9.780000    5.540000
  O     17.040000   13.850000   11.240000
  H     17.860000   13.390000   11.580000
  H     16.250000   13.370000   11.440000
  O     15.110000    5.010000    9.100000
  H     15.990000    4.840000    8.640000
  H     14.740000    4.130000    9.430000
  O     10.740000   10.280000   17.110000
  H     11.120000   10.000000   17.970000
  H     10.580000   11.200000   17.380000
  O     11.350000    6.360000   11.270000
  H     11.140000    6.310000   12.200000
  H     12.300000    6.650000   11.220000
  O     13.820000   11.330000    2.900000
  H     14.750000   11.630000    2.810000
  H     13.580000   11.680000    3.760000
  O      6.370000   10.600000    8.090000
  H      7.130000    9.970000    8.040000
  H      6.660000   11.340000    7.520000
  O     14.040000    9.620000    7.250000
  H     13.220000    9.240000    6.890000
  H     14.730000    9.590000    6.520000
  O      9.740000   13.590000    6.140000
  H     10.460000   14.110000    5.730000
  H     10.180000   13.220000    6.900000
  O     14.810000   12.470000   18.950000
  H     14.950000   13.140000   19.690000
  H     14.010000   12.810000   18.490000
  O      7.170000    8.230000   11.580000
  H      7.060000    8.490000   12.520000
  H      6.740000    8.970000   11.090000
  O     16.550000    5.500000   11.480000
  H     16.900000    6.350000   11.740000
  H     16.050000    5.660000   10.660000
  O      9.090000   12.520000   17.580000
  H      9.210000   12.700000   16.640000
  H      9.600000   13.130000   18.110000
  O     14.560000   12.260000    7.610000
  H     15.490000   12.390000    7.450000
  H     14.420000   11.370000    7.430000
  O     10.830000    7.260000    8.460000
  H     11.720000    7.100000    8.200000
  H     10.680000    6.940000    9.400000
  O     15.580000   10.520000   14.210000
  H     15.230000   11.110000   13.510000
  H     15.250000   10.650000   15.100000
  O     14.800000    9.380000    9.970000
  H     14.360000    9.540000    9.100000
  H     15.720000    9.430000    9.710000
  O     12.560000    9.310000   14.970000
  H     12.150000    9.140000   15.830000
  H     13.230000    8.650000   14.950000
  O     14.020000   14.860000    8.850000
  H     14.380000   15.160000    9.730000
  H     14.220000   13.960000    8.860000
  O     12.770000   15.280000   18.490000
  H     12.500000   15.260000   17.490000
  H     13.700000   15.420000   18.540000
  Q     19.660000    7.390000    7.470000
  Q     20.970000    7.800000    6.760000
  Q     20.380000    7.850000    7.340000
  Q      7.000000   15.600000   15.970000
  Q      6.880000   17.160000   16.350000
  Q      7.240000   16.400000   16.060000
  Q      9.390000   21.070000    6.270000
  Q      8.910000   22.270000    7.030000
  Q      8.850000   21.690000    6.450000
  Q     16.900000    4.340000   15.270000
  Q     17.480000    2.900000   15.120000
  Q     17.250000    3.610000   15.540000
  Q      5.100000    6.880000    7.040000
  Q      5.750000    8.250000    7.390000
  Q      5.370000    7.510000    7.540000
  Q     17.140000   17.260000   10.380000
  Q     15.840000   17.470000    9.290000
  Q     16.410000   17.610000   10.030000
  Q      5.190000   10.380000   14.230000
  Q      5.990000    9.450000   15.120000
  Q      5.690000   10.200000   14.860000
  Q     15.520000   16.840000   18.950000
  Q     15.780000   16.390000   17.540000
  Q     15.650000   16.280000   18.340000
  Q      7.220000   21.690000   10.740000
  Q      7.510000   20.350000   10.210000
  Q      7.110000   21.070000   10.210000
  Q      2.960000   15.110000   12.230000
  Q      3.290000   14.620000   13.630000
  Q      2.770000   14.810000   13.000000
  Q      1.280000   11.150000   14.580000
  Q      0.690000   10.980000   13.070000
  Q      0.680000   10.970000   13.950000
  Q     17.600000    7.770000    6.160000
  Q     17.370000    8.460000    7.510000
  Q     17.390000    7.800000    6.960000
  Q      9.380000   11.110000    5.520000
  Q      9.190000   10.040000    4.570000
  Q      9.630000   10.620000    4.930000
  Q     13.840000   11.340000   20.120000
  Q     12.930000   11.290000   21.310000
  Q     13.450000   10.940000   20.770000
  Q      5.170000   16.790000   14.350000
  Q      5.380000   18.140000   13.810000
  Q      5.290000   17.340000   13.740000
  Q      9.660000    3.410000   10.370000
  Q      8.440000    4.150000    9.900000
  Q      8.860000    3.480000   10.160000
  Q     17.650000   12.760000    6.190000
  Q     17.690000   13.600000    7.480000
  Q     17.540000   12.920000    7.000000
  Q      9.760000    7.140000    1.500000
  Q      9.260000    5.740000    1.180000
  Q      9.620000    6.480000    0.990000
  Q     19.490000    5.150000    9.160000
  Q     20.190000    5.770000   10.350000
  Q     20.140000    5.400000    9.640000
  Q     17.400000    6.790000    4.260000
  Q     18.070000    7.780000    3.440000
  Q     17.670000    7.540000    4.120000
  Q      9.200000   12.600000    0.950000
  Q      9.490000   11.580000   -0.010000
  Q      9.210000   12.330000    0.200000
  Q     20.050000    9.980000    7.360000
  Q     19.880000   11.350000    7.720000
  Q     19.830000   10.730000    7.220000
  Q      9.790000   15.610000    3.990000
  Q      8.200000   15.430000    3.870000
  Q      9.050000   15.370000    3.640000
  Q      1.200000    7.830000   10.440000
  Q      2.720000    7.370000   10.290000
  Q      1.880000    7.280000   10.320000
  Q     18.160000    8.080000   13.640000
  Q     18.520000    7.060000   12.690000
  Q     18.030000    7.640000   12.970000
  Q      7.790000    4.890000   12.390000
  Q      7.410000    6.340000   12.410000
  Q      7.380000    5.530000   12.140000
  Q      1.630000   10.750000    6.910000
  Q      1.020000   12.060000    7.500000
  Q      1.440000   11.320000    7.520000
  Q     12.890000   15.970000    8.030000
  Q     11.470000   16.680000    7.930000
  Q     12.280000   16.420000    7.670000
  Q      8.420000   15.380000    1.600000
  Q      8.790000   15.970000    0.240000
  Q      8.290000   15.560000    0.790000
  Q     16.830000   21.440000    8.480000
  Q     15.490000   20.660000    8.360000
  Q     16.050000   21.270000    8.170000
  Q     18.340000    9.190000   16.550000
  Q     18.490000    8.800000   18.100000
  Q     18.450000    8.670000   17.220000
  Q      1.700000   14.160000    7.040000
  Q      1.090000   14.710000    8.320000
  Q      1.130000   14.220000    7.640000
  Q     17.250000   17.050000   15.630000
  Q     16.150000   17.920000   15.150000
  Q     16.950000   17.790000   15.370000
  Q     20.700000    5.370000   12.610000
  Q     20.060000    6.130000   13.720000
  Q     20.220000    5.960000   12.900000
  Q      2.080000    8.810000    5.970000
  Q      1.020000    9.420000    4.990000
  Q      1.780000    9.340000    5.380000
  Q      7.470000    6.080000   10.160000
  Q      6.550000    6.650000    9.010000
  Q      7.200000    6.180000    9.370000
  Q     10.400000   17.760000   18.750000
  Q     11.300000   18.650000   17.960000
  Q     11.010000   18.310000   18.670000
  Q      1.890000    7.790000    8.320000
  Q      3.410000    7.910000    7.620000
  Q      2.530000    8.010000    7.720000
  Q     12.330000   19.740000    8.960000
  Q     12.270000   20.470000    7.580000
  Q     12.520000   20.360000    8.420000
  Q      4.810000   10.720000   16.470000
  Q      5.250000   11.460000   17.750000
  Q      4.710000   11.100000   17.240000
  Q     17.680000   12.550000   17.130000
  Q     16.270000   12.580000   17.760000
  Q     16.840000   12.480000   17.110000
  Q     10.130000    3.050000    7.330000
  Q     10.870000    1.740000    6.990000
  Q     10.330000    2.230000    7.380000
  Q      4.450000    9.620000   10.270000
  Q      5.480000   10.670000    9.760000
  Q      5.060000   10.220000   10.370000
  Q      3.360000    4.220000    9.540000
  Q      2.140000    4.380000    8.720000
  Q      2.910000    4.060000    8.880000
  Q     18.870000   10.990000   14.840000
  Q     17.490000   10.430000   14.220000
  Q     18.250000   10.390000   14.630000
  Q     19.610000   16.980000   10.090000
  Q     19.180000   17.810000    8.780000
  Q     19.090000   17.210000    9.410000
  Q     17.810000    3.870000   11.680000
  Q     18.010000    2.650000   12.570000
  Q     18.270000    3.260000   12.060000
  Q     16.460000   11.190000    1.050000
  Q     16.010000   12.560000    0.960000
  Q     16.310000   11.910000    1.370000
  Q     19.130000    9.300000   12.020000
  Q     20.470000    9.560000   11.270000
  Q     19.630000    9.670000   11.440000
  Q      0.700000   10.660000   10.560000
  Q      1.530000   11.940000   10.750000
  Q      0.990000   11.340000   10.980000
  Q     13.070000    4.930000    2.660000
  Q     14.420000    4.650000    1.960000
  Q     13.580000    4.790000    2.020000
  Q     11.470000    1.970000   11.490000
  Q     11.680000    2.850000   12.650000
  Q     11.340000    2.200000   12.270000
  Q      3.050000    9.590000   13.270000
  Q      2.470000    8.150000   13.020000
  Q      3.020000    8.710000   13.290000
  Q      7.510000    3.930000   16.290000
  Q      6.500000    2.960000   15.610000
  Q      6.970000    3.680000   15.710000
  Q     20.050000   13.490000    8.970000
  Q     20.610000   12.440000    9.960000
  Q     20.210000   12.690000    9.240000
  Q     18.560000   11.140000    5.640000
  Q     17.300000   10.760000    4.810000
  Q     18.090000   11.040000    4.930000
  Q     12.780000    1.770000   16.810000
  Q     11.710000    2.910000   17.190000
  Q     12.010000    2.100000   17.070000
  Q      4.610000    5.690000   14.440000
  Q      5.790000    5.190000   15.370000
  Q      5.180000    5.730000   15.100000
  Q      6.750000    7.190000   14.990000
  Q      7.960000    8.080000   15.110000
  Q      7.250000    7.800000   14.770000
  Q      5.600000   12.950000    4.130000
  Q      6.260000   13.720000    2.920000
  Q      6.080000   13.540000    3.740000
  Q      7.570000   13.230000   16.990000
  Q      6.380000   13.850000   17.670000
  Q      6.890000   13.700000   17.030000
  Q      7.660000    9.320000    0.230000
  Q      8.690000    9.290000    1.400000
  Q      7.900000    9.280000    1.060000
  Q      4.010000    4.770000    7.270000
  Q      5.260000    4.620000    6.430000
  Q      4.510000    4.920000    6.590000
  Q      7.310000    3.350000    5.750000
  Q      6.910000    3.180000    7.180000
  Q      6.930000    3.550000    6.430000
  Q      9.330000    2.800000   13.430000
  Q      8.120000    3.450000   14.330000
  Q      8.800000    3.410000   13.750000
  Q     11.710000   18.700000   15.010000
  Q     11.960000   17.320000   15.640000
  Q     11.890000   18.160000   15.620000
  Q     12.200000   16.790000   19.980000
  Q     12.590000   15.920000   21.340000
  Q     12.270000   16.600000   20.830000
  Q     18.150000   15.610000    8.970000
  Q     17.510000   14.360000    9.750000
  Q     17.690000   14.880000    9.050000
  Q     18.270000    9.910000    9.390000
  Q     17.490000   10.920000    8.580000
  Q     17.670000   10.150000    8.840000
  Q      9.740000   20.620000   10.310000
  Q      9.510000   19.510000   11.420000
  Q      9.440000   19.850000   10.650000
  Q      8.630000    5.980000   18.550000
  Q      7.200000    6.390000   18.640000
  Q      8.030000    6.530000   18.610000
  Q      4.320000   11.130000   12.060000
  Q      3.310000   12.200000   12.540000
  Q      3.820000   11.520000   12.630000
  Q      9.890000   12.160000    3.140000
  Q      9.680000   13.720000    2.980000
  Q      9.830000   12.920000    2.730000
  Q     12.690000   11.640000    1.630000
  Q     11.370000   12.280000    1.480000
  Q     12.110000   12.010000    1.190000
  Q     14.620000   19.820000   12.390000
  Q     15.860000   19.150000   12.850000
  Q     15.100000   19.450000   12.980000
  Q     18.440000   16.530000    5.790000
  Q     19.200000   15.210000    5.490000
  Q     19.050000   15.970000    5.900000
  Q      8.680000    5.340000    7.500000
  Q     10.000000    5.890000    7.880000
  Q      9.510000    5.330000    7.520000
  Q     15.560000    7.410000   18.650000
  Q     16.640000    6.410000   18.170000
  Q     15.880000    6.660000   18.410000
  Q      4.090000    8.540000    2.570000
  Q      3.090000    8.490000    3.690000
  Q      3.530000    8.880000    3.090000
  Q      7.400000    9.830000   19.690000
  Q      7.590000    8.320000   19.800000
  Q      7.670000    9.130000   20.050000
  Q     12.770000    4.980000   16.360000
  Q     11.550000    5.130000   15.410000
  Q     12.010000    4.790000   16.050000
  Q      5.510000   19.960000   10.130000
  Q      5.470000   18.510000   10.630000
  Q      5.140000   19.260000   10.380000
  Q      9.060000    4.040000   18.280000
  Q      8.040000    3.600000   19.300000
  Q      8.300000    3.720000   18.510000
  Q     11.310000   14.920000   11.110000
  Q     12.270000   15.320000    9.980000
  Q     11.560000   15.320000   10.400000
  Q     13.280000    8.120000    2.850000
  Q     13.450000    9.520000    3.080000
  Q     13.140000    8.790000    3.290000
  Q      6.680000   10.300000    4.140000
  Q      7.280000    9.630000    2.920000
  Q      7.190000    9.790000    3.740000
  Q     10.140000   20.130000   13.470000
  Q      9.710000   18.560000   13.410000
  Q     10.230000   19.260000   13.330000
  Q      9.020000   16.280000   17.280000
  Q      9.740000   15.350000   18.300000
  Q      9.620000   16.030000   17.840000
  Q      4.420000    7.300000   12.280000
  Q      5.350000    7.470000   11.140000
  Q      4.670000    7.200000   11.500000
  Q     12.510000    5.450000   21.980000
  Q     11.180000    6.030000   21.430000
  Q     12.000000    5.860000   21.430000
  Q     14.120000   20.080000   15.310000
  Q     13.270000   19.270000   16.300000
  Q     13.930000   19.730000   16.060000
  Q     16.470000   12.620000   15.000000
  Q     17.250000   13.090000   13.720000
  Q     16.660000   13.130000   14.330000
  Q      9.100000   15.290000   10.860000
  Q      8.800000   16.040000    9.550000
  Q      8.650000   15.550000   10.230000
  Q     10.230000    6.810000   14.590000
  Q      9.710000    5.400000   14.260000
  Q     10.210000    6.070000   14.180000
  Q      6.820000   13.520000   10.210000
  Q      6.770000   12.080000    9.990000
  Q      6.850000   12.740000   10.430000
  Q      5.470000    3.450000   10.480000
  Q      5.440000    4.910000   10.930000
  Q      5.100000    4.140000   10.830000
  Q     20.510000   15.860000   14.250000
  Q     19.210000   15.750000   13.310000
  Q     19.840000   15.490000   13.860000
  Q     15.160000    5.860000   14.250000
  Q     15.760000    5.160000   13.060000
  Q     15.470000    5.180000   13.830000
  Q     12.830000   13.690000    1.000000
  Q     13.070000   15.130000    1.520000
  Q     13.090000   14.510000    0.950000
  Q     11.750000    3.420000    8.970000
  Q     11.700000    4.600000    9.920000
  Q     11.670000    3.780000    9.710000
  Q     16.270000   14.150000   21.300000
  Q     14.750000   14.090000   21.750000
  Q     15.470000   13.830000   21.350000
  Q     15.010000   16.460000   11.310000
  Q     13.600000   16.580000   11.350000
  Q     14.280000   16.150000   11.400000
  Q     13.150000    9.130000   19.410000
  Q     12.360000    7.730000   19.330000
  Q     12.480000    8.580000   19.280000
  Q      8.410000   19.710000    3.800000
  Q      8.590000   18.800000    5.090000
  Q      8.850000   19.270000    4.430000
  Q      7.890000   13.500000    6.590000
  Q      6.520000   13.290000    5.920000
  Q      7.120000   13.180000    6.500000
  Q     16.590000   17.740000    5.730000
  Q     16.360000   17.530000    4.180000
  Q     16.820000   17.700000    4.900000
  Q     15.830000   10.110000   18.930000
  Q     15.560000    9.520000   20.130000
  Q     15.570000    9.520000   19.340000
  Q     12.840000   18.720000    5.340000
  Q     14.300000   18.810000    4.780000
  Q     13.600000   18.410000    5.070000
  Q     17.920000   12.800000    4.160000
  Q     17.960000   14.320000    3.690000
  Q     17.730000   13.630000    4.180000
  Q     10.610000    7.650000    5.580000
  Q     10.080000    6.370000    6.230000
  Q     10.230000    6.900000    5.580000
  Q      1.980000    7.620000   16.490000
  Q      2.680000    7.370000   15.060000
  Q      2.180000    7.230000   15.740000
  Q      5.940000    4.300000    3.990000
  Q      6.520000    5.490000    4.630000
  Q      6.320000    5.040000    3.960000
  Q     17.290000   14.560000   15.700000
  Q     18.500000   15.270000   15.210000
  Q     17.730000   15.240000   15.530000
  Q      2.710000   14.390000    4.150000
  Q      3.230000   13.750000    5.550000
  Q      2.690000   13.870000    4.900000
  Q     11.390000    8.840000    2.230000
  Q     10.840000    9.630000    1.010000
  Q     10.790000    9.170000    1.700000
  Q     11.700000   16.210000    5.650000
  Q     11.750000   15.900000    4.150000
  Q     11.380000   15.980000    4.890000
  Q      8.870000    7.680000   17.230000
  Q      9.660000    8.890000   16.740000
  Q      9.310000    8.130000   16.660000
  Q      3.770000   15.730000   15.770000
  Q      4.920000   14.590000   15.920000
  Q      4.390000   15.130000   15.520000
  Q     15.390000    7.890000   16.090000
  Q     15.420000    8.400000   14.670000
  Q     15.260000    7.820000   15.260000
  Q      5.990000   15.490000    4.570000
  Q      5.430000   16.800000    4.950000
  Q      6.020000   16.230000    4.870000
  Q     11.180000    0.060000    9.230000
  Q      9.970000    0.800000    9.080000
  Q     10.570000    0.450000    9.520000
  Q     14.500000    5.350000   18.560000
  Q     13.550000    4.300000   19.100000
  Q     13.830000    4.830000   18.540000
  Q      4.480000    7.470000   17.860000
  Q      5.080000    6.470000   16.760000
  Q      4.960000    6.840000   17.530000
  Q      7.960000   16.910000   14.370000
  Q      7.840000   16.980000   12.810000
  Q      8.250000   17.060000   13.550000
  Q     19.120000    5.780000   15.200000
  Q     19.150000    6.920000   16.080000
  Q     19.450000    6.470000   15.460000
  Q      7.960000    2.150000    9.080000
  Q      7.280000    0.760000    8.710000
  Q      7.450000    1.620000    8.670000
  Q     15.440000   16.320000    7.320000
  Q     14.760000   17.590000    6.810000
  Q     15.340000   17.140000    7.200000
  Q     10.280000   19.370000    1.530000
  Q      9.820000   18.640000    2.760000
  Q     10.140000   18.710000    1.990000
  Q     14.590000    3.360000   17.150000
  Q     15.660000    2.820000   16.150000
  Q     14.950000    2.760000   16.640000
  Q     10.170000   13.120000   20.210000
  Q     11.360000   13.800000   19.400000
  Q     10.560000   13.610000   19.590000
  Q     13.800000    1.920000    8.560000
  Q     14.770000    1.050000    7.720000
  Q     14.210000    1.680000    7.830000
  Q      3.200000   12.170000   16.020000
  Q      3.130000   13.500000   15.450000
  Q      2.840000   12.770000   15.570000
  Q      5.980000   16.680000   11.760000
  Q      6.920000   16.300000   10.620000
  Q      6.370000   16.760000   11.010000
  Q     11.050000    9.710000   20.580000
  Q      9.540000    9.850000   20.500000
  Q     10.290000   10.020000   20.810000
  Q     13.620000    9.100000    0.050000
  Q     13.040000    7.660000    0.100000
  Q     13.470000    8.330000    0.400000
  Q     16.700000   16.150000   13.570000
  Q     16.980000   15.310000   12.370000
  Q     16.920000   16.010000   12.780000
  Q      7.520000    7.970000    4.680000
  Q      8.410000    6.960000    5.240000
  Q      7.660000    7.280000    5.110000
  Q     11.690000   17.420000   10.260000
  Q     11.960000   18.640000   11.130000
  Q     12.120000   18.120000   10.510000
  Q     14.980000    9.880000    4.450000
  Q     16.240000    9.010000    4.700000
  Q     15.650000    9.610000    4.870000
  Q      4.570000   15.970000   10.370000
  Q      3.180000   16.670000   10.620000
  Q      3.710000   15.990000   10.510000
  Q     15.350000   16.280000    2.610000
  Q     15.090000   17.630000    1.910000
  Q     15.520000   17.110000    2.390000
  Q     13.940000   19.870000   10.120000
  Q     15.340000   19.300000   10.340000
  Q     14.740000   19.870000   10.440000
  Q     11.940000   17.390000    2.300000
  Q     12.970000   17.420000    3.310000
  Q     12.560000   17.040000    2.710000
  Q     14.510000   15.330000   13.120000
  Q     15.110000   14.310000   14.030000
  Q     14.580000   14.900000   13.820000
  Q      7.600000    4.150000    1.000000
  Q      7.580000    4.680000    2.390000
  Q      7.950000    4.350000    1.720000
  Q     18.200000    4.140000    7.460000
  Q     17.630000    5.590000    7.350000
  Q     17.920000    4.870000    7.750000
  Q     15.120000    2.150000   10.880000
  Q     13.670000    2.570000   11.000000
  Q     14.370000    2.390000   10.580000
  Q     10.000000    0.940000   13.080000
  Q      9.800000    0.360000   14.460000
  Q      9.580000    0.500000   13.650000
  Q      7.590000    2.140000   11.520000
  Q      8.030000    1.140000   12.660000
  Q      7.550000    1.420000   12.010000
  Q     19.990000   12.830000   15.820000
  Q     21.050000   12.150000   14.810000
  Q     20.280000   12.350000   15.160000
  Q      3.140000   13.980000    9.740000
  Q      2.120000   12.990000    9.020000
  Q      2.810000   13.210000    9.500000
  Q     16.470000    4.440000    5.350000
  Q     16.930000    4.210000    3.980000
  Q     17.030000    4.480000    4.780000
  Q      9.580000   18.380000    9.170000
  Q      9.180000   17.730000    7.920000
  Q      9.560000   17.730000    8.670000
  Q     11.860000    5.790000    4.900000
  Q     12.130000    4.340000    4.290000
  Q     12.340000    5.140000    4.560000
  Q     11.380000    4.640000   19.130000
  Q     10.880000    4.840000   17.700000
  Q     10.780000    4.750000   18.520000
  Q     19.180000   11.640000   12.110000
  Q     19.450000   12.490000   13.320000
  Q     19.090000   12.360000   12.560000
  Q      7.250000   18.530000    6.810000
  Q      7.490000   17.050000    6.210000
  Q      7.690000   17.830000    6.570000
  Q      3.760000   13.160000    7.950000
  Q      4.550000   14.300000    7.180000
  Q      4.060000   13.620000    7.260000
  Q     21.500000   14.330000   12.070000
  Q     20.120000   14.110000   11.740000
  Q     20.840000   14.420000   11.610000
  Q     14.160000   14.180000    3.690000
  Q     15.700000   14.070000    3.560000
  Q     14.920000   14.400000    3.420000
  Q      4.750000   10.800000    5.590000
  Q      4.250000   10.810000    4.270000
  Q      4.720000   11.100000    4.860000
  Q      4.030000    6.340000    2.010000
  Q      5.330000    6.440000    2.860000
  Q      4.770000    6.670000    2.260000
  Q     11.540000   20.900000    5.500000
  Q     10.510000   19.660000    5.300000
  Q     11.100000   20.160000    5.670000
  Q      6.830000   12.370000   19.680000
  Q      7.790000   11.920000   18.680000
  Q      7.040000   11.870000   19.020000
  Q      3.840000    4.120000   12.730000
  Q      3.180000    3.640000   14.110000
  Q      3.420000    4.190000   13.480000
  Q     14.240000    3.260000    6.360000
  Q     13.890000    4.540000    5.440000
  Q     14.380000    3.960000    5.880000
  Q      3.930000    9.640000   18.230000
  Q      3.680000    9.190000   19.590000
  Q      3.460000    9.250000   18.810000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.615357   19.785433   23.149145
   1 H     1.0000    0     1.008   17.990193   18.821672   24.188495
   2 H     1.0000    0     1.008   18.500419   21.240522   22.185385
   3 C     6.0000    0    12.011   20.805885   18.368138   21.013755
   4 H     1.0000    0     1.008   22.185385   17.102022   21.807440
   5 H     1.0000    0     1.008   19.313001   17.290994   20.163378
   6 C     6.0000    0    12.011   21.996412   20.238967   18.916159
   7 H     1.0000    0     1.008   23.130248   19.180720   17.555556
   8 H     1.0000    0     1.008   22.903481   21.826337   19.823227
   9 C     6.0000    0    12.011   19.879919   21.335008   17.290994
  10 H     1.0000    0     1.008   18.481522   22.468844   18.462624
  11 H     1.0000    0     1.008   18.878364   19.804330   16.270542
  12 O     8.0000    0    15.999   20.843679   22.714508   15.250090
  13 H     1.0000    0     1.008   21.939720   24.018419   15.817008
  14 O     8.0000    0    15.999   21.391700   20.994857   24.831001
  15 H     1.0000    0     1.008   22.147590   19.672049   25.889248
  16 O     8.0000    0    15.999   24.415262   23.319220   10.034446
  17 H     1.0000    0     1.008   25.322330   23.886138   11.508432
  18 H     1.0000    0     1.008   22.657816   22.884583   10.431288
  19 O     8.0000    0    15.999   17.612248   23.659371   27.892358
  20 H     1.0000    0     1.008   18.859467   22.582227   27.098673
  21 H     1.0000    0     1.008   16.232747   23.659371   26.777419
  22 O     8.0000    0    15.999   25.190049   12.358809   14.343021
  23 H     1.0000    0     1.008   26.512858   13.473747   13.832795
  24 H     1.0000    0     1.008   26.191604   10.809233   14.683172
  25 O     8.0000    0    15.999   26.191604   12.831240   20.446837
  26 H     1.0000    0     1.008   26.796317   11.584021   19.218515
  27 H     1.0000    0     1.008   26.720728   14.437508   19.823227
  28 O     8.0000    0    15.999   23.886138   23.640474   31.841885
  29 H     1.0000    0     1.008   23.262529   25.303433   31.256070
  30 H     1.0000    0     1.008   23.508193   22.374357   30.651358
  31 O     8.0000    0    15.999   28.308097   22.147590   22.034207
  32 H     1.0000    0     1.008   26.664036   22.941275   22.204282
  33 H     1.0000    0     1.008   27.816769   20.579118   21.202727
  34 O     8.0000    0    15.999   15.722521   16.931946   14.210741
  35 H     1.0000    0     1.008   15.174501   16.289439   12.566679
  36 H     1.0000    0     1.008   17.196508   15.949289   14.739864
  37 O     8.0000    0    15.999   24.207392   25.152255   23.092453
  38 H     1.0000    0     1.008   22.808994   24.131803   23.848344
  39 H     1.0000    0     1.008   25.303433   25.662481   24.396364
  40 O     8.0000    0    15.999   23.073556   28.553762   29.574214
  41 H     1.0000    0     1.008   21.599570   28.515967   28.553762
  42 H     1.0000    0     1.008   24.509748   28.459276   28.440378
  43 O     8.0000    0    15.999   24.793207    7.634494   23.602679
  44 H     1.0000    0     1.008   26.248296    7.502213   24.623132
  45 H     1.0000    0     1.008   24.868796    9.240761   22.865686
  46 O     8.0000    0    15.999   13.171391   24.264084   25.435714
  47 H     1.0000    0     1.008   12.528884   23.829447   23.791652
  48 H     1.0000    0     1.008   12.226528   23.149145   26.512858
  49 O     8.0000    0    15.999   19.067337   28.138022   24.528645
  50 H     1.0000    0     1.008   17.990193   26.645138   25.038871
  51 H     1.0000    0     1.008   18.179165   29.630906   25.076666
  52 O     8.0000    0    15.999   22.317666   16.950843   11.017103
  53 H     1.0000    0     1.008   23.262529   16.346131    9.524220
  54 H     1.0000    0     1.008   21.391700   18.481522   10.469083
  55 O     8.0000    0    15.999   32.200933   26.172707   21.240522
  56 H     1.0000    0     1.008   33.750509   25.303433   21.883029
  57 H     1.0000    0     1.008   30.708050   25.265638   21.618467
  58 O     8.0000    0    15.999   28.553762    9.467528   17.196508
  59 H     1.0000    0     1.008   30.216721    9.146274   16.327234
  60 H     1.0000    0     1.008   27.854563    7.804569   17.820117
  61 O     8.0000    0    15.999   20.295659   19.426385   32.333214
  62 H     1.0000    0     1.008   21.013755   18.897261   33.958379
  63 H     1.0000    0     1.008   19.993302   21.164933   32.843440
  64 O     8.0000    0    15.999   21.448392   12.018658   21.297214
  65 H     1.0000    0     1.008   21.051549   11.924172   23.054659
  66 H     1.0000    0     1.008   23.243631   12.566679   21.202727
  67 O     8.0000    0    15.999   26.116015   21.410597    5.480206
  68 H     1.0000    0     1.008   27.873460   21.977515    5.310130
  69 H     1.0000    0     1.008   25.662481   22.072001    7.105370
  70 O     8.0000    0    15.999   12.037555   20.031097   15.287884
  71 H     1.0000    0     1.008   13.473747   18.840570   15.193398
  72 H     1.0000    0     1.008   12.585576   21.429494   14.210741
  73 O     8.0000    0    15.999   26.531755   18.179165   13.700514
  74 H     1.0000    0     1.008   24.982179   17.461069   13.020213
  75 H     1.0000    0     1.008   27.835666   18.122474   12.321014
  76 O     8.0000    0    15.999   18.405933   25.681378   11.602918
  77 H     1.0000    0     1.008   19.766535   26.664036   10.828131
  78 H     1.0000    0     1.008   19.237412   24.982179   13.039110
  79 O     8.0000    0    15.999   27.986844   23.564885   35.810310
  80 H     1.0000    0     1.008   28.251406   24.831001   37.208708
  81 H     1.0000    0     1.008   26.475063   24.207392   34.941036
  82 O     8.0000    0    15.999   13.549336   15.552446   21.883029
  83 H     1.0000    0     1.008   13.341467   16.043775   23.659371
  84 H     1.0000    0     1.008   12.736754   16.950843   20.957063
  85 O     8.0000    0    15.999   31.274968   10.393494   21.694056
  86 H     1.0000    0     1.008   31.936372   11.999761   22.185385
  87 H     1.0000    0     1.008   30.330104   10.695850   20.144481
  88 O     8.0000    0    15.999   17.177611   23.659371   33.221385
  89 H     1.0000    0     1.008   17.404378   23.999522   31.445043
  90 H     1.0000    0     1.008   18.141371   24.812104   34.222940
  91 O     8.0000    0    15.999   27.514413   23.168042   14.380816
  92 H     1.0000    0     1.008   29.271858   23.413707   14.078460
  93 H     1.0000    0     1.008   27.249851   21.486186   14.040665
  94 O     8.0000    0    15.999   20.465734   13.719412   15.987083
  95 H     1.0000    0     1.008   22.147590   13.417056   15.495754
  96 H     1.0000    0     1.008   20.182275   13.114699   17.763426
  97 O     8.0000    0    15.999   29.441933   19.879919   26.853008
  98 H     1.0000    0     1.008   28.780529   20.994857   25.530200
  99 H     1.0000    0     1.008   28.818324   20.125583   28.534865
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 268 Q     0.6645    0     0.000    5.763665   18.122474   25.076666
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 368 Q     0.6645    0     0.000   13.757206   18.198063    5.518000
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 401 Q     0.6645    0     0.000   36.301639   29.763187   25.152255
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 491 Q     0.6645    0     0.000   27.892358   33.240283   12.869035
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 494 Q     0.6645    0     0.000   18.557111   35.224495    5.215644
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 496 Q     0.6645    0     0.000   27.571104    6.349480   32.408803
 497 Q     0.6645    0     0.000   29.593111    5.329028   30.519077
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 499 Q     0.6645    0     0.000   19.218515   24.793207   38.191365
 500 Q     0.6645    0     0.000   21.467289   26.078221   36.660687
 501 Q    -1.3290    0     0.000   19.955508   25.719173   37.019735
 502 Q     0.6645    0     0.000   26.078221    3.628274   16.176056
 503 Q     0.6645    0     0.000   27.911255    1.984212   14.588686
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 506 Q     0.6645    0     0.000    5.914843   25.511303   29.196269
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 508 Q     0.6645    0     0.000   11.300562   31.520632   22.223179
 509 Q     0.6645    0     0.000   13.076905   30.802536   20.068892
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 511 Q     0.6645    0     0.000   20.881474   18.349241   38.890564
 512 Q     0.6645    0     0.000   18.027987   18.613802   38.739386
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 514 Q     0.6645    0     0.000   25.738070   17.196508    0.094486
 515 Q     0.6645    0     0.000   24.642029   14.475302    0.188973
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 517 Q     0.6645    0     0.000   31.558426   30.519077   25.643584
 518 Q     0.6645    0     0.000   32.087550   28.931707   23.375912
 519 Q    -1.3290    0     0.000   31.974166   30.254515   24.150700
 520 Q     0.6645    0     0.000   14.210741   15.061117    8.843918
 521 Q     0.6645    0     0.000   15.892597   13.152494    9.902165
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 523 Q     0.6645    0     0.000   22.090899   32.919029   19.388590
 524 Q     0.6645    0     0.000   22.601125   35.224495   21.032652
 525 Q    -1.3290    0     0.000   22.903481   34.241838   19.861022
 526 Q     0.6645    0     0.000   28.308097   18.670494    8.409281
 527 Q     0.6645    0     0.000   30.689152   17.026432    8.881713
 528 Q    -1.3290    0     0.000   29.574214   18.160268    9.202966
 529 Q     0.6645    0     0.000    8.636048   30.178926   19.596460
 530 Q     0.6645    0     0.000    6.009329   31.501735   20.068892
 531 Q    -1.3290    0     0.000    7.010884   30.216721   19.861022
 532 Q     0.6645    0     0.000   29.007296   30.764741    4.932185
 533 Q     0.6645    0     0.000   28.515967   33.315872    3.609377
 534 Q    -1.3290    0     0.000   29.328550   32.333214    4.516445
 535 Q     0.6645    0     0.000   26.342782   37.548858   19.124028
 536 Q     0.6645    0     0.000   28.988399   36.471714   19.539768
 537 Q    -1.3290    0     0.000   27.854563   37.548858   19.728741
 538 Q     0.6645    0     0.000   22.563330   32.862337    4.346370
 539 Q     0.6645    0     0.000   24.509748   32.919029    6.254994
 540 Q    -1.3290    0     0.000   23.734960   32.200933    5.121158
 541 Q     0.6645    0     0.000   27.419926   28.969502   24.793207
 542 Q     0.6645    0     0.000   28.553762   27.041981   26.512858
 543 Q    -1.3290    0     0.000   27.552207   28.156919   26.116015
 544 Q     0.6645    0     0.000   14.361919    7.842363    1.889726
 545 Q     0.6645    0     0.000   14.324124    8.843918    4.516445
 546 Q    -1.3290    0     0.000   15.023323    8.220309    3.250329
 547 Q     0.6645    0     0.000   34.393016    7.823466   14.097357
 548 Q     0.6645    0     0.000   33.315872   10.563569   13.889487
 549 Q    -1.3290    0     0.000   33.863892    9.202966   14.645378
 550 Q     0.6645    0     0.000   28.572659    4.062911   20.560220
 551 Q     0.6645    0     0.000   25.832556    4.856596   20.786987
 552 Q    -1.3290    0     0.000   27.155365    4.516445   19.993302
 553 Q     0.6645    0     0.000   18.897261    1.776343   24.717618
 554 Q     0.6645    0     0.000   18.519316    0.680301   27.325440
 555 Q    -1.3290    0     0.000   18.103576    0.944863   25.794762
 556 Q     0.6645    0     0.000   14.343021    4.044014   21.769645
 557 Q     0.6645    0     0.000   15.174501    2.154288   23.923933
 558 Q    -1.3290    0     0.000   14.267432    2.683411   22.695611
 559 Q     0.6645    0     0.000   37.775625   24.245186   29.895467
 560 Q     0.6645    0     0.000   39.778735   22.960173   27.986844
 561 Q    -1.3290    0     0.000   38.323646   23.338118   28.648248
 562 Q     0.6645    0     0.000    5.933740   26.418371   18.405933
 563 Q     0.6645    0     0.000    4.006219   24.547542   17.045330
 564 Q    -1.3290    0     0.000    5.310130   24.963282   17.952398
 565 Q     0.6645    0     0.000   31.123789    8.390384   10.110035
 566 Q     0.6645    0     0.000   31.993063    7.955747    7.521110
 567 Q    -1.3290    0     0.000   32.182036    8.465973    9.032891
 568 Q     0.6645    0     0.000   18.103576   34.733166   17.328789
 569 Q     0.6645    0     0.000   17.347686   33.504844   14.966631
 570 Q    -1.3290    0     0.000   18.065782   33.504844   16.383926
 571 Q     0.6645    0     0.000   22.412152   10.941514    9.259658
 572 Q     0.6645    0     0.000   22.922378    8.201411    8.106925
 573 Q    -1.3290    0     0.000   23.319220    9.713192    8.617151
 574 Q     0.6645    0     0.000   21.505083    8.768329   36.150461
 575 Q     0.6645    0     0.000   20.560220    9.146274   33.448153
 576 Q    -1.3290    0     0.000   20.371248    8.976199   34.997728
 577 Q     0.6645    0     0.000   36.244947   21.996412   22.884583
 578 Q     0.6645    0     0.000   36.755173   23.602679   25.171152
 579 Q    -1.3290    0     0.000   36.074872   23.357015   23.734960
 580 Q     0.6645    0     0.000   13.700514   35.016625   12.869035
 581 Q     0.6645    0     0.000   14.154049   32.219831   11.735199
 582 Q    -1.3290    0     0.000   14.531994   33.693817   12.415501
 583 Q     0.6645    0     0.000    7.105370   24.868796   15.023323
 584 Q     0.6645    0     0.000    8.598254   27.023084   13.568234
 585 Q    -1.3290    0     0.000    7.672288   25.738070   13.719412
 586 Q     0.6645    0     0.000   40.629112   27.079775   22.808994
 587 Q     0.6645    0     0.000   38.021290   26.664036   22.185385
 588 Q    -1.3290    0     0.000   39.381893   27.249851   21.939720
 589 Q     0.6645    0     0.000   26.758522   26.796317    6.973089
 590 Q     0.6645    0     0.000   29.668700   26.588447    6.727425
 591 Q    -1.3290    0     0.000   28.194714   27.212056    6.462863
 592 Q     0.6645    0     0.000    8.976199   20.409042   10.563569
 593 Q     0.6645    0     0.000    8.031336   20.427940    8.069131
 594 Q    -1.3290    0     0.000    8.919507   20.975960    9.184069
 595 Q     0.6645    0     0.000    7.615596   11.980864    3.798350
 596 Q     0.6645    0     0.000   10.072240   12.169836    5.404617
 597 Q    -1.3290    0     0.000    9.013994   12.604473    4.270781
 598 Q     0.6645    0     0.000   21.807440   39.495276   10.393494
 599 Q     0.6645    0     0.000   19.861022   37.152016   10.015549
 600 Q    -1.3290    0     0.000   20.975960   38.096879   10.714747
 601 Q     0.6645    0     0.000   12.906829   23.375912   37.189810
 602 Q     0.6645    0     0.000   14.720967   22.525536   35.300084
 603 Q    -1.3290    0     0.000   13.303672   22.431049   35.942591
 604 Q     0.6645    0     0.000    7.256548    7.785672   24.056214
 605 Q     0.6645    0     0.000    6.009329    6.878603   26.664036
 606 Q    -1.3290    0     0.000    6.462863    7.917953   25.473508
 607 Q     0.6645    0     0.000   26.909700    6.160507   12.018658
 608 Q     0.6645    0     0.000   26.248296    8.579357   10.280110
 609 Q    -1.3290    0     0.000   27.174262    7.483315   11.111590
 610 Q     0.6645    0     0.000    7.426624   18.216960   34.449707
 611 Q     0.6645    0     0.000    6.954192   17.366583   37.019735
 612 Q    -1.3290    0     0.000    6.538452   17.479967   35.545749

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.141139781096     0.00000000     0.00000000
 H      1   2   0     1.095947079014    97.61831944     0.00000000
 C      1   2   3     1.495426360608   117.22894742   250.91383129
 H      4   1   2     1.076197007987   107.64385184   276.35658430
 H      4   1   2     1.073079680173   105.85079497    33.28235838
 C      4   1   2     1.615270875117   112.09803585   151.92704131
 H      7   4   1     1.091787525116   110.68039866   170.21518049
 H      7   4   1     1.080000000000   110.15905499    39.79102148
 C      7   4   1     1.526564770981   109.50231303   283.20634234
 H     10   7   4     1.136661779071   111.77180300    60.65099989
 H     10   7   4     1.108422302194   110.34180153   298.05214868
 O     10   7   4     1.399785697884   111.43767635   187.49360172
 H     13  10   7     0.950000000000   110.95125288   303.56153468
 O      1   2   3     1.444056785587   113.05386059   114.46981993
 H     15   1   2     0.981631295345   107.50593797    62.56174068
 O     14  13  10     3.349119287216    82.53251871   154.57883017
 H     17  14  13     0.963742704253    54.61610557   208.48778797
 H     17  14  13     0.980765007532    57.27360547    25.65451704
 O     15   1   2     2.934706118166    96.28855954   311.65000337
 H     20  15   1     0.967935948294     9.19580139    98.53091229
 H     20  15   1     0.938616002421   100.54698623   339.23675758
 O      8   7   4     4.136447751392   149.71006786    15.53339732
 H     23   8   7     0.954463199919    76.70531486   196.31174064
 H     23   8   7     0.992824254337   141.90321714   285.29558967
 O      5   4   1     3.181257612957   143.70496529   178.03300587
 H     26   5   4     0.980051019080   147.79115103   341.98877635
 H     26   5   4     0.953834367173    68.95204050    68.63929232
 O     21  20  22     3.699905404196    96.12638017   175.73976869
 H     29  21  20     0.989646401499    71.47924313   308.05746034
 H     29  21  20     0.941169485268    44.38739276   157.17222355
 O      9   7   4     3.094737468672   128.42466819    83.76525373
 H     32   9   7     0.970257697728    39.66325912   203.71617357
 H     32   9   7     0.974730732049    62.35817727     2.87853642
 O     12  10   7     2.507468843276   166.70990501   139.91090772
 H     35  12  10     0.978059302906   142.64369092   113.48017591
 H     35  12  10     0.978365984691    70.53722001   207.62483772
 O     33  32   9     1.811021811023   161.33074071   192.42703870
 H     38  33  32     0.999599919968   106.63366119   230.30792130
 H     38  33  32     0.940956959696    86.17091699   338.51900896
 O     30  29  21     1.939200866336   161.74146120   252.87501276
 H     41  30  29     0.948894093142   106.55146074   122.89071978
 H     41  30  29     0.969587541174   101.41118275    11.18953324
 O     27  26   5     3.297590029097    81.67726891   247.79821889
 H     44  27  26     0.943080060228   100.80308463   272.12590645
 H     44  27  26     0.936055553907    28.06787375    15.34473583
 O     22  20  15     1.797470444820   161.66666288   185.21471538
 H     47  22  20     0.961977130705   129.28736958   174.42065238
 H     47  22  20     0.960728889958    97.20215109   286.22244329
 O     42  41  30     2.524381112273   156.66258368   257.40831213
 H     50  42  41     1.010890696366    97.80840871   121.18548646
 H     50  42  41     0.963898334888    86.56242364   227.45482290
 O     19  17  14     3.160395544865   107.93916115   258.14800716
 H     53  19  17     0.988180145520   102.38634331   313.62328448
 H     53  19  17     0.990101004948    35.57427376   212.79941644
 O     32   9   7     2.992808045966   128.47310851   132.00418803
 H     56  32   9     0.999799979996   100.91534375   194.73973814
 H     56  32   9     0.945780101292    15.02266729    54.10416383
 O     27  26   5     1.806709716584   168.05078659   144.35733057
 H     59  27  26     1.007422453591   145.55514285   333.83611553
 H     59  27  26     1.010049503737    99.09308986   117.94758050
 O     31  29  21     2.472994136669   110.74697969   278.12002389
 H     62  31  29     0.981019877474   103.25356479   306.94866316
 H     62  31  29     0.972059668950    67.42340641    37.10012571
 O     46  44  27     2.475055554932   130.37540883   122.82791729
 H     65  46  44     0.954725091322    78.64362509    63.32976324
 H     65  46  44     0.994535067255    59.43570241   179.66322198
 O     17  14  13     2.763729364464   164.68357161   325.80736977
 H     68  17  14     0.981325634028   106.07339176   232.73894353
 H     68  17  14     0.959009906101     4.54752679   259.28407214
 O     35  12  10     2.610938528576    91.24633468     3.38871292
 H     71  35  12     0.988433103452     9.71875501   299.18354783
 H     71  35  12     0.978059302906    97.27107242    65.86314621
 O     24  23   8     2.491003813727   128.96111906   340.92293466
 H     74  24  23     0.972830920561    67.45307088   315.68674991
 H     74  24  23     1.004937809021    89.61776650   206.67677366
 O     19  17  14     2.763566536199   133.98505731    69.98719574
 H     77  19  17     0.978212655817    65.88287553    16.83178415
 H     77  19  17     0.952942810456    66.11305953   260.79813628
 O     29  21  20     3.020016556246   170.50826869   123.60941396
 H     80  29  31     1.008017856985   126.97493591   187.80888582
 H     80  29  31     0.983463268252    23.89062461   189.69596784
 O      2   1   3     3.162878435856   128.20579742    69.15214348
 H     83   2   1     0.981478476585    64.46593443   191.71529345
 H     83   2   1     0.986204846875    96.03786418   293.47470571
 O     27  26   5     2.780269771083    96.80152747   170.63216887
 H     86  27  26     0.955300999685   103.82346860   315.55626004
 H     86  27  26     0.973652915571    29.33056371   217.96437789
 O     64  62  31     2.000624902374   140.78810065   137.32975186
 H     89  64  62     0.964572444143    86.16107510   275.70199911
 H     89  64  62     0.955562661472    94.53932358   165.11782845
 O     18  17  14     1.949461464097   150.08118499    96.17940972
 H     92  18  17     0.952575456329   115.04746647    93.27907623
 H     92  18  17     0.918749149659    86.86984433   348.88039917
 O     37  35  12     2.195654799826   178.95985404   101.76387257
 H     95  37  35     0.940903820802   138.90478426   182.66174637
 H     95  37  35     1.004241006930   109.56802048   347.63103584
 O     32   9   7     2.881405906845   120.27417167   282.92684055
 H     98  32   9     0.980102035504    16.83779278   289.72768937
 H     98  32   9     0.958070978581   133.93748295   299.84312139
 O     28  26   5     1.932252571482   174.77821180    94.36362054
 H    101  28  26     0.987977732543   103.33793263   181.95961251
 H    101  28  26     0.957340064972   116.63897786    72.91453879
 O     16  15   1     1.878430195669   170.23307727   200.23032394
 H    104  16  15     0.967780966955   120.94514327    71.07539831
 H    104  16  15     0.940691235210   135.64221050   231.52400433
 O     92  18  17     2.930733696534    92.71269253   192.81512202
 H    107  92  18     0.996995486449   125.02036895   177.49826752
 H    107  92  18     0.922008676749    25.66359792   148.91023413
 O     30  29  21     2.754305720141   109.43340726   154.92399417
 H    110  30  29     1.036001930500    42.25559291   167.19229070
 H    110  30  29     0.941806774238   107.72854339    69.46850784
 Q     60  59  27     4.619556255746   135.76309302   341.45594382
 Q    113  60  59     1.545412566275   159.42872310   196.78265786
 Q    114 113  60     0.828854631404    24.64947413   195.10308132
 Q     90  89  64     3.707155243580   104.35583132   187.34967054
 Q    116  90  89     1.610093165006   139.43854031    66.93222981
 Q    116  90  89     0.840059521701   123.73066137    87.94924136
 Q     78  77  19     7.062442920123   112.35289816   192.63991704
 Q    119  78  77     1.499333185119   151.16439286    37.09525800
 Q    120 119  78     0.822435407798    26.03253839   256.54008927
 Q     45  44  27     3.770225457449   169.98085298    60.01448969
 Q    122  45  44     1.559647396048    98.57732458   188.31915816
 Q    122  45  44     0.853404944912   115.55955863   170.13876715
 Q     36  35  12     3.429956267943   109.17741042   189.08514092
 Q    125  36  35     1.556245481921    38.94012174    50.89659212
 Q    126 125  36     0.845281018360    23.28720724   237.39866034
 Q     56  32   9     3.518195560227   138.04651405    24.67812833
 Q    128  56  32     1.709444354169   104.67399215   325.80581347
 Q    128  56  32     0.881986394453   117.26489203   344.36850547
 Q     49  47  22     2.274928570307   148.18922457   245.18287598
 Q    131  49  47     1.515585695367   105.01257588   116.90759083
 Q    131  49  47     0.824196578493    84.57090095   132.17321480
 Q    112 110  30     2.344546864535   149.98031360   148.28938704
 Q    134 112 110     1.502730847491    77.81072072   237.97243641
 Q    135 134 112     0.817924201867    25.18258259   302.72837074
 Q    120 119  78     4.117839239213   118.38196067   358.34334803
 Q    137 120 119     1.469897955642    73.89340960   356.49732069
 Q    137 120 119     0.823043133742    65.21471007   329.36326052
 Q     48  47  22     4.455165541257   103.30082897   194.69844838
 Q    140  48  47     1.519539403898    64.25946499   326.73669415
 Q    141 140  48     0.838689453850    25.87074637   218.45385288
 Q    131  49  47     4.000437476077   113.54120113   257.69812498
 Q    143 131  49     1.630061348539   104.63419798    96.93031911
 Q    144 143 131     0.880113629028    22.93781185   150.76838830
 Q    113  60  59     2.470647688360    63.69105487   288.13342387
 Q    146 113  60     1.533460139684    74.18541056    75.59710220
 Q    146 113  60     0.827647267862    72.81968510    49.40363379
 Q     55  53  19     2.352211725164   150.83673453   226.64541126
 Q    149  55  53     1.443433406846    72.24280358   280.20318860
 Q    149  55  53     0.806659779585    53.64026392   257.99819348
 Q     80  29  31     1.893858495242    93.98321944   281.83643373
 Q    152  80  29     1.498899596371   145.21771070   264.02757401
 Q    153 152  80     0.827345151675    27.66848678   195.96258422
 Q    117 116  90     2.657254221937    74.65781024   167.29768191
 Q    155 117 116     1.469081345603    93.25128020   212.94855643
 Q    156 155 117     0.808084154033    26.64173516   136.62485179
 Q     65  46  44     3.516902045835    86.50526721   326.77820519
 Q    158  65  46     1.502298239365    93.27462745   176.67156864
 Q    158  65  46     0.830060238778   117.20267447   167.77362675
 Q     93  92  18     2.527864711570   159.70551751   346.71047975
 Q    161  93  92     1.539902594322    71.60800542   140.79181568
 Q    161  93  92     0.832946576918    55.28879383   160.06600071
 Q    150 149  55     4.261431684305   163.94568408   318.05298899
 Q    164 150 149     1.520657752422   137.23513484   147.70947100
 Q    165 164 150     0.844570896965    25.91072281   162.62934651
 Q    113  60  59     2.811156345705    50.19686048   119.72916049
 Q    167 113  60     1.513439790676    96.79387574   231.95143239
 Q    168 167 113     0.802184517427    23.97645155   277.50500864
 Q    146 113  60     2.147184202624   118.46686538   262.01767490
 Q    170 146 113     1.449620640030    98.38328347   273.28870465
 Q    170 146 113     0.809320702812    72.48460480   263.18061906
 Q    150 149  55     4.433745594867    96.26055523   247.33394175
 Q    173 150 149     1.430419518882    97.85632049   160.58486973
 Q    173 150 149     0.797182538695   124.93257537   171.58975060
 Q    115 114 113     2.155504581299   100.08338139   225.60919901
 Q    176 115 114     1.426674454807   165.81203867   231.69468797
 Q    176 115 114     0.794040301244   166.94203026    79.71113514
 Q     78  77  19     2.393010656057   115.58757036   134.49984189
 Q    179  78  77     1.604649494438   105.15838698     0.25273205
 Q    179  78  77     0.853053339481   111.39858425   337.11597658
 Q    144 143 131     4.135154168831   128.60658356    50.54720043
 Q    182 144 143     1.595148895871   113.39089916   311.51940591
 Q    183 182 144     0.845340168216    23.14622879   146.55096572
 Q     87  86  27     2.861904959987   151.62458775   137.62319522
 Q    185  87  86     1.439618004889    40.86077615    80.19061083
 Q    186 185  87     0.809258920247    27.43481547    24.22860487
 Q    159 158  65     2.677722913223    92.42630446   290.88211398
 Q    188 159 158     1.499099729838   109.95249073   134.96640484
 Q    188 159 158     0.800124990236    93.14647871   155.19500484
 Q    182 144 143     4.601325895870    90.91907528   219.75969936
 Q    191 182 144     1.560865144719   101.89373374   342.13786790
 Q    192 191 182     0.851116913238    23.98151157    32.51997780
 Q    107  92  18     1.783647947326   118.31434981     1.18705586
 Q    194 107  92     1.590754537947   150.71393676   106.20090116
 Q    194 107  92     0.839166252896   172.50820773    68.48225183
 Q    181 179  78     2.135087820208   130.29065601   219.96132463
 Q    197 181 179     1.527939789390   141.33408848   344.14077246
 Q    197 181 179     0.839880943944   165.49983422   324.97531591
 Q    130 128  56     4.153047074137   115.49077287   189.73824970
 Q    200 130 128     1.555120574103    58.60763840   176.32855762
 Q    201 200 130     0.849588135510    24.37964461   196.51416583
 Q    185  87  86     3.119711525125   149.28825680   312.78290307
 Q    203 185  87     1.605334856035   145.04266203    54.64153898
 Q    203 185  87     0.855219270129   121.45604207    56.65648315
 Q    192 191 182     2.254772715819   125.92258082   145.72538950
 Q    206 192 191     1.520855022676    92.53045788   201.54474866
 Q    206 192 191     0.829759001156    73.30089385   186.23818862
 Q    135 134 112     2.498919766619   137.71892190   166.39905832
 Q    209 135 134     1.482329248177    88.05069421   267.88178733
 Q    209 135 134     0.839761871009   105.02456126   290.44582448
 Q    168 167 113     2.351106122658   141.85520263   171.96497643
 Q    212 168 167     1.489731519436   122.42824468   250.45351591
 Q    212 168 167     0.814002456999    95.23447617   247.78330776
 Q    191 182 144     2.202203442010    77.73210983   173.70648080
 Q    215 191 182     1.567194946393    77.63250108   130.35215564
 Q    215 191 182     0.847938677028    70.97872080   153.69393293
 Q    190 188 159     2.056939474073   119.48660259   351.16973760
 Q    218 190 188     1.579177000846   140.53478286   141.79619951
 Q    218 190 188     0.840832920383   157.24265918   107.15738338
 Q    110  30  29     3.440188948299   115.66602303   214.20520592
 Q    221 110  30     1.492045575711    88.53533136   260.65767954
 Q    221 110  30     0.825227241431    87.93088301   234.12952286
 Q    184 183 182     2.064025193645    86.24393175    84.76978520
 Q    224 184 183     1.677736570502   115.23608204     7.56885188
 Q    225 224 184     0.891291198206    21.04605548   196.08222598
 Q    195 194 107     3.341272212796    99.18480460   105.11650062
 Q    227 195 194     1.562337991601    98.38022825   106.36001682
 Q    227 195 194     0.843860177992   122.24611609    95.63630362
 Q    133 131  49     1.907065809038   107.80800184    98.41177673
 Q    230 133 131     1.542595215862   134.40297082   224.09150680
 Q    231 230 133     0.825408989532    24.69762932   174.28317068
 Q     80  29  31     3.399367588243   103.53510453    66.73384829
 Q    233  80  29     1.544635879423     8.66161113    15.36550367
 Q    233  80  29     0.843148859929    33.86266113   352.35095046
 Q    158  65  46     3.097111557565   106.00761927   260.03920041
 Q    236 158  65     1.542497974067   112.82246116   119.13008519
 Q    237 236 158     0.826922003577    23.00315292    40.50369188
 Q     85  83   2     2.517737079204   138.77374647   207.54448155
 Q    239  85  83     1.556759454765    71.27910494   185.00944231
 Q    239  85  83     0.861452262171    59.86432345   159.48008824
 Q    183 182 144     3.300696896111   118.77289802   151.10156206
 Q    242 183 182     1.478648031142    82.11194179    36.35948830
 Q    242 183 182     0.814677850442   105.33190404    51.96950450
 Q    203 185  87     2.538700454957    68.65538107   215.70775503
 Q    245 203 185     1.613195586406    80.45374506    49.89236175
 Q    246 245 203     0.864465152565    23.32290921   325.30864616
 Q    128  56  32     2.502678565058    87.01572683   191.29811975
 Q    248 128  56     1.609316625155    76.87460358   134.31658350
 Q    249 248 128     0.874642784227    24.12835039   322.42396647
 Q     86  27  26     2.069903379388   137.97595257   150.23099527
 Q    251  86  27     1.523318745371   140.08963887   270.15098945
 Q    252 251  86     0.836540495135    25.92289406   208.73578101
 Q     69  68  17     2.493050340446   131.36268090   177.48554661
 Q    254  69  68     1.444818327680    70.30538530   108.40648407
 Q    254  69  68     0.802059848141    55.36331826   134.93965248
 Q    187 186 185     2.206377120984    95.07024984    84.26948093
 Q    257 187 186     1.557465890477   139.63042831   349.93465389
 Q    257 187 186     0.850470458041   156.07290816    26.69927110
 Q    144 143 131     2.530335946075   158.53782294   351.49085211
 Q    260 144 143     1.537335357038    76.95243823   301.57361472
 Q    261 260 144     0.839344982710    24.67850666   343.06106265
 Q    166 165 164     4.134476992317    86.34994676    80.56557081
 Q    263 166 165     1.546253536778   127.84783610   116.72541726
 Q    263 166 165     0.830240928888   105.33333536   108.43432960
 Q    158  65  46     2.569844353263    91.14816170     5.81602869
 Q    266 158  65     1.471088032716    96.25811635    38.81789781
 Q    266 158  65     0.823528991597    98.34358643    65.91449915
 Q    131  49  47     2.474934342563   135.62626348   301.30310174
 Q    269 131  49     1.572418519352   132.29368160   154.09815840
 Q    270 269 131     0.830060238778    23.94180849     4.07052733
 Q    188 159 158     4.026164427839   148.40174633   319.84111852
 Q    272 188 159     1.556727336434    76.73634048   296.23987445
 Q    272 188 159     0.830963296422    56.00067976   283.06133356
 Q    177 176 178     2.484149753940   161.09523060   191.59558247
 Q    275 177 176     1.547966407904    76.24528559   348.28546148
 Q    275 177 176     0.859360227146    50.86726792   342.56554968
 Q    161  93  92     1.937782237508   114.85843935   270.40420663
 Q    278 161  93     1.555924162676    88.58410935    60.15356695
 Q    279 278 161     0.846699474430    24.22409360   103.95761818
 Q    267 266 158     4.436440014246   128.98878671   147.42987776
 Q    281 267 266     1.609005904278    83.34384845   220.38582274
 Q    282 281 267     0.872066511225    23.16827141   101.18697907
 Q    274 272 188     3.350014925340   122.81286813   283.12967424
 Q    284 274 272     1.583445610054    20.43017781   353.36889791
 Q    285 284 274     0.858254041645    24.06284048   184.88592951
 Q    286 285 284     2.146765008099    85.65465669   235.38259994
 Q    287 286 285     1.506851021170   170.01936500   329.91839816
 Q    287 286 285     0.818840643837   165.23338362   139.24044901
 Q    180 179  78     3.602499132547   141.90203398   324.97722845
 Q    290 180 179     1.578797010385    46.15034464   252.53263980
 Q    290 180 179     0.854751425854    24.01952093   241.70106105
 Q     90  89  64     1.758692696295    75.30249854   158.22525324
 Q    293  90  89     1.504293854272   162.14732502    41.95502586
 Q    293  90  89     0.827586853448   161.25866041   129.31798094
 Q    174 173 150     2.917893075491   111.71251216    52.02118428
 Q    296 174 173     1.559070235749    70.26272319   285.32071386
 Q    297 296 174     0.860116271210    25.41554254   127.78427413
 Q    244 242 183     2.075138549591   105.57791661    82.67417118
 Q    299 244 242     1.513472827638   146.56428682    66.55069421
 Q    300 299 244     0.823468275042    26.34025310   167.81316604
 Q    300 299 244     2.505553830992   151.23666188    10.50514691
 Q    302 300 299     1.494590244850    65.10311958   328.39944817
 Q    302 300 299     0.804238770515    42.08848229   316.41309986
 Q    268 266 158     2.397018981986   131.34819764    33.99453518
 Q    305 268 266     1.642132759554   169.16881214   226.50363664
 Q    305 268 266     0.869137503506   149.90527713   259.37304742
 Q    222 221 110     2.978774915968   128.12627863    79.61266070
 Q    308 222 221     1.537465446766    66.51604808   304.46088664
 Q    308 222 221     0.834326075345    45.15143813   291.85760965
 Q    110  30  29     2.196611026104   155.31359834   242.31234336
 Q    311 110  30     1.660903368652    97.72488660   109.38467002
 Q    311 110  30     0.873784870549   119.31356356   107.25718419
 Q    250 249 248     1.907144462279   117.39050150   212.33594682
 Q    314 250 249     1.606393476082   137.49056516   192.64511162
 Q    314 250 249     0.866544863236   161.28005314   202.48167751
 Q    259 257 187     2.471780734612   106.52130987    74.47188762
 Q    317 259 257     1.511489331752   142.49184410   102.58656297
 Q    318 317 259     0.832406150866    26.22126756   205.01375141
 Q    138 137 120     2.248510618165    94.02344660    67.65175473
 Q    320 138 137     1.586537109557    78.65753680   112.27536499
 Q    321 320 138     0.844630096551    24.84638077    52.13588709
 Q    272 188 159     3.250307677744   119.94573458   133.41902794
 Q    323 272 188     1.490335532691    83.38882150    97.81919257
 Q    323 272 188     0.816149496110   102.87509928    79.80071307
 Q    241 239  85     2.057133928552    98.55438798   253.10762663
 Q    326 241 239     1.547707982793   142.68924053   276.02183227
 Q    326 241 239     0.852642949892   164.25635555   307.20137662
 Q    173 150 149     2.337905045121    29.21277313    29.87572047
 Q    329 173 150     1.582182037567    71.36939840   216.29940194
 Q    330 329 173     0.851469318296    23.06361798   336.38866159
 Q     68  17  14     1.727975694274   111.24639806   100.86341679
 Q    332  68  17     1.474618594756   137.56127193   359.02251321
 Q    332  68  17     0.816639455329   160.34337407    31.15930519
 Q    210 209 135     3.683544488668   148.60443060   198.53872152
 Q    335 210 209     1.482599069202    35.61300735   344.56368142
 Q    336 335 210     0.827345151675    27.94445016   348.42248069
 Q    314 250 249     3.323085915230    86.87582729    13.21219107
 Q    338 314 250     1.552417469626    89.55574034   121.13113975
 Q    338 314 250     0.835344240418    75.64780123    99.43673453
 Q    220 218 190     2.528418478021   117.86620923   230.46428729
 Q    341 220 218     1.479628331710   102.04975557   312.23457865
 Q    342 341 220     0.826619622317    26.81169875   151.18592365
 Q    204 203 185     3.289300837564   100.42075618   290.13963602
 Q    344 204 203     1.548160198429    66.40396895    89.69155129
 Q    345 344 204     0.835284382710    23.48887892   182.38618920
 Q    217 215 191     3.724540240083    99.86163490   138.14927190
 Q    347 217 215     1.502298239365    14.49773002    55.91570048
 Q    347 217 215     0.836420946653    13.68841807   195.39673584
 Q    231 230 133     3.323100961452   115.69971414   292.16411986
 Q    350 231 230     1.525876797124   127.44857774   334.01851351
 Q    350 231 230     0.832165848855   151.05354728   319.47333548
 Q    282 281 267     2.469291396332   103.24352447   293.54776578
 Q    353 282 281     1.553512149936    87.09817952   118.09530302
 Q    353 282 281     0.842496290793    63.08860593   121.76130035
 Q    139 137 120     1.948974089104   124.41481600   214.52103484
 Q    356 139 137     1.534307661455   123.11091466   253.45239347
 Q    356 139 137     0.830301150186   146.47283739   266.27499308
 Q    323 272 188     2.005342863453    50.95811986   233.55815628
 Q    359 323 272     1.508111401721    92.64569842   263.91230426
 Q    360 359 323     0.840297566342    27.52695610   101.96467809
 Q     50  42  41     2.232980071564   114.55271955   349.55136690
 Q    362  50  42     1.535740863557   163.99186135   301.49001658
 Q    363 362  50     0.824924238946    24.12680174   279.89029771
 Q     54  53  19     2.453140843898   169.64988001   307.34328930
 Q    365  54  53     1.428915672809    72.04136258    61.15860140
 Q    365  54  53     0.813695274658    43.22519127    55.78800207
 Q    150 149  55     2.559804680049    99.45856397   167.65443615
 Q    368 150 149     1.515684663774    72.67172214   155.12524637
 Q    368 150 149     0.824742384021    54.00738394   173.38343958
 Q    321 320 138     2.232442608445   114.03185269   240.99831704
 Q    371 321 320     1.628926026559    67.91417251   187.02506247
 Q    372 371 321     0.875671171160    22.50262978    83.25191854
 Q    118 116  90     2.161295907552   104.05732760   342.95149935
 Q    374 118 116     1.556823689439   141.61815761   337.62622171
 Q    375 374 118     0.829698740508    23.11452495   183.11860779
 Q    271 270 269     2.228945939228    80.90996176   226.60786762
 Q    377 271 270     1.481013166721   132.11300372   118.46112493
 Q    378 377 271     0.815414005276    25.64257294   253.68830089
 Q    344 204 203     4.922702509801   146.43538548   185.49483065
 Q    380 344 204     1.551708735556    98.19025865   141.38131813
 Q    381 380 344     0.837436564762    23.77281463     7.61669170
 Q    337 336 335     2.605033589035   125.01598655   200.07162729
 Q    383 337 336     1.535805977329   131.08776084   266.16020128
 Q    384 383 337     0.839523674473    24.71923176   124.39885073
 Q    235 233  80     2.146765008099   100.92995573   170.56370669
 Q    386 235 233     1.570891466652   137.29052861   343.79447718
 Q    387 386 235     0.849588135510    23.68430974   250.71752233
 Q    362  50  42     2.254661837172    63.86608721   196.26836202
 Q    389 362  50     1.539025665803   111.43341509   157.81740014
 Q    389 362  50     0.816700679564   132.67662193   168.96052547
 Q    354 353 282     2.288492953889   137.98483638   141.87317001
 Q    392 354 353     1.538635759366    66.36255997   188.78913195
 Q    393 392 354     0.839821409587    24.23488098   283.72546666
 Q     48  47  22     2.555112521984   136.96794908   280.75315172
 Q    395  48  47     1.457566465037    77.65398047   144.26695203
 Q    396 395  48     0.797245257120    25.22816862   346.69863841
 Q    242 183 182     2.434871659862   112.46419962   210.66939227
 Q    398 242 183     1.528070678994    78.14272166   358.38272079
 Q    399 398 242     0.847643793111    26.51708095    48.46458258
 Q    209 135 134     3.734715517948   135.37758428    98.09618023
 Q    401 209 135     1.608011193991    62.10254577   117.45137461
 Q    401 209 135     0.859011059300    67.92483169    93.69292055
 Q    122  45  44     2.525549445170    43.03589835   358.05881847
 Q    404 122  45     1.505357100491    76.39652578   303.80093238
 Q    405 404 122     0.823043133742    26.96267024    41.49189488
 Q    334 332  68     1.837634348830   101.04884982    53.43150466
 Q    407 334 332     1.549709650225   151.10218138   274.54247760
 Q    408 407 334     0.842436941260    24.87659742   189.18019997
 Q    236 158  65     2.334716256850    52.94293148    51.26878606
 Q    410 236 158     1.515717651807   122.73489735   304.97968477
 Q    410 236 158     0.826801064344   129.09149241   335.54585870
 Q     81  80  29     2.314000864304   151.65541457   199.03519923
 Q    413  81  80     1.586348007217    68.54791398   212.68657194
 Q    413  81  80     0.863075894693    49.43774254   228.35796094
 Q    108 107  92     2.140864311441   160.11726888   157.37250550
 Q    416 108 107     1.415662389131    77.24567341    72.16679871
 Q    416 108 107     0.798185442112    65.05448030    99.14976228
 Q    154 153 152     2.283790708449   129.89572005   235.56409852
 Q    419 154 153     1.609503028888   141.57803800   329.44640935
 Q    420 419 154     0.859883713068    22.26470979    79.70162029
 Q    119  78  77     2.985113063185    62.45057480   267.28217970
 Q    422 119  78     1.588898989867    63.38163401    23.53072717
 Q    423 422 119     0.850940655980    24.29699018   288.79800351
 Q     77  19  17     1.906069253726   144.87458617   180.61171637
 Q    425  77  19     1.539447953001   140.12471162   281.54586046
 Q    425  77  19     0.838689453850   152.10092708   319.18591174
 Q    338 314 250     2.211379659850    95.99499554   272.00589696
 Q    428 338 314     1.580980708295    94.33719601   207.35095945
 Q    428 338 314     0.862206471792    77.14819153   190.00773274
 Q     80  29  31     2.571069816244   106.96627708   352.27872876
 Q    431  80  29     1.364184738223   108.15722307   244.98923407
 Q    431  80  29     0.764068059796   124.72363470   271.99505983
 Q    228 227 195     2.899137802865   113.13349466   331.25314598
 Q    434 228 227     1.566301375853   115.13961712   260.32191747
 Q    435 434 228     0.856796358536    24.57907471   130.78937529
 Q    280 279 278     1.928574603172    99.37870632   238.73594346
 Q    437 280 279     1.591508718167   170.85150678   150.51146763
 Q    437 280 279     0.851704173995   154.10869346    86.12054683
 Q     53  19  17     1.801360596882   138.79683564   210.12241736
 Q    440  53  19     1.530294089383   141.69250374   222.29443689
 Q    440  53  19     0.840773453434   162.69748584   188.65047484
 Q    271 270 269     3.536905427065    83.77387711   111.47967617
 Q    443 271 270     1.611645122228    28.03231203    64.49045969
 Q    444 443 271     0.855569985448    20.98734529   225.85816176
 Q    302 300 299     2.424252462100    62.35639483   135.50899075
 Q    446 302 300     1.470408106615    77.18748484    69.07506677
 Q    447 446 302     0.831504660239    27.92373585   133.25254133
 Q    388 387 386     2.078148214156   107.16965686   103.49731763
 Q    449 388 387     1.486034992859   110.99180758     6.95335171
 Q    449 388 387     0.827586853448   126.23914442    32.13794666
 Q    206 192 191     3.070032573117   111.16407652    33.00174399
 Q    452 206 192     1.624807680927    42.66459201   286.60792291
 Q    453 452 206     0.853522114535    23.93015445    56.22018686
 Q    367 365  54     2.046606948097    83.52143226   266.90232705
 Q    455 367 365     1.554027026792   136.19100086   258.56333175
 Q    456 455 367     0.830782763423    24.18925436   200.28561877
 Q    196 194 195     2.112084278621   123.82051532   222.07780537
 Q    458 196 194     1.532514273996   161.30941198   334.12141653
 Q    459 458 196     0.831203946093    25.12569374   150.85574513
 Q    325 323 272     1.983053201505    91.61805201   268.73241854
 Q    461 325 323     1.525876797124   154.50755822   255.91795955
 Q    462 461 325     0.840535543567    25.57399845   165.30126568
 Q    155 117 116     2.258317958127    89.48632015    74.20158337
 Q    464 155 117     1.626222616987    87.05632193   295.33619802
 Q    465 464 155     0.855862138431    22.58335075   311.38304882
 Q    106 104  16     2.557889755247   143.17188956   132.03999145
 Q    467 106 104     1.509105695437    59.80206726   247.33116430
 Q    468 467 106     0.842674314311    26.46708849   284.13368330
 Q    292 290 180     2.121202489156   115.60648136   299.22611252
 Q    470 292 290     1.474482960227   159.01851456   292.03499404
 Q    470 292 290     0.799061950039   175.31129189   142.24164081
 Q    237 236 158     2.817108446617   112.58128059     7.68595015
 Q    473 237 236     1.426253834351    60.89596275    37.77412001
 Q    473 237 236     0.779935894802    84.91611012    22.80411515
 Q    346 345 344     1.908664454534   118.36009066   183.06162041
 Q    476 346 345     1.515453727436   163.09480368    92.44129599
 Q    477 476 346     0.820304821393    25.19147653   170.01144974
 Q    443 271 270     2.854715397373   101.12100947   137.73327499
 Q    479 443 271     1.603121954188    91.79060580   303.73392048
 Q    479 443 271     0.858020978765   110.11589226   292.49531133
 Q    118 116  90     1.906462693052   105.52623017    89.69225295
 Q    482 118 116     1.566173681301   149.99526374    48.72509464
 Q    483 482 118     0.849764673307    25.82129881   189.27038703
 Q    213 212 168     1.787875834615   137.97002055   124.07956021
 Q    485 213 212     1.440451318164   109.86697730   161.62543586
 Q    485 213 212     0.807836617145    83.36425946   151.76289394
 Q    160 158  65     1.935277757843   122.10264642   158.25732289
 Q    488 160 158     1.591037397423   158.27025451    72.06051010
 Q    488 160 158     0.842080756222   170.37085430   156.41850220
 Q    129 128  56     2.315901552312   127.78826580   304.54291681
 Q    491 129 128     1.528201557387    87.02310977   209.76430409
 Q    492 491 129     0.831264097625    23.52004182    41.51625173
 Q    422 119  78     2.960641822308   118.64499932   273.37242204
 Q    494 422 119     1.502464641847    40.06937513    91.14996315
 Q    494 422 119     0.816578226504    63.42386314   102.72374909
 Q    478 477 476     2.161157097483    96.87136875   107.90351816
 Q    497 478 477     1.560929210438   152.67508308   221.46271118
 Q    498 497 478     0.864754300365    25.60115955   169.79765324
 Q     91  89  64     2.176005514699   132.23292418   282.10973449
 Q    500  91  89     1.592042712995    72.71201993   146.44398495
 Q    501 500  91     0.843919427434    23.17937945    36.22284305
 Q     61  59  27     2.554329657660   141.01637256   133.26949426
 Q    503  61  59     1.550290295396   116.09293994    62.69317654
 Q    504 503  61     0.850058821494    26.07575875   276.95510924
 Q    230 133 131     2.212939221940   110.04189700   340.80580571
 Q    506 230 133     1.448689062567   135.78421978   297.76264379
 Q    507 506 230     0.794606821013    27.72252388   145.48346462
 Q    483 482 118     2.156872736162   123.00786783    16.00843182
 Q    509 483 482     1.525647403563    82.36146676   204.16033024
 Q    510 509 483     0.816210757096    24.13452470   248.45894994
 Q    421 420 419     2.238704982797   112.08903108   236.52980864
 Q    512 421 420     1.518584867566   130.62412426   294.29992297
 Q    513 512 421     0.829156197589    25.81369571   185.57868649
 Q    365  54  53     2.985967179994   144.21817777    22.49446836
 Q    515 365  54     1.553222456701    67.85305422   232.49267149
 Q    516 515 365     0.850764362206    24.83729533   336.49016933
 Q    209 135 134     2.314324955576   115.96542397   194.11849603
 Q    518 209 135     1.491308150585   152.95634748   242.81527838
 Q    519 518 209     0.813449445264    25.29402756   258.26357117
 Q    370 368 150     2.074825293850   114.90092467    84.23543451
 Q    521 370 368     1.458012345627   151.49095089   234.79950599
 Q    521 370 368     0.824984848346   175.40591446   313.87855411
 Q    364 363 362     2.108672568229    85.01676285   131.06480894
 Q    524 364 363     1.522563627570   140.44199460   251.12320699
 Q    525 524 364     0.824863625092    25.81225762   117.51368132
 Q    366 365  54     2.085041966005   111.23701237    75.49740854
 Q    527 366 365     1.551450933804   127.22932271    29.48828616
 Q    527 366 365     0.835583628370   149.63937097    16.01213930
 Q    511 510 509     2.067292915868   102.91043862   270.87135598
 Q    530 511 510     1.576261399642   123.29910647   191.74898705
 Q    531 530 511     0.869137503506    25.14120838   211.05329020
 Q    429 428 338     2.246664193866   145.53017693    92.87109416
 Q    533 429 428     1.542757271900    84.60472932   139.84284089
 Q    534 533 429     0.828070045346    25.83781428    30.52535293
 Q    227 195 194     1.988617610301   116.61985851   335.28811229
 Q    536 227 195     1.527514320718   143.28714777    38.08828801
 Q    537 536 227     0.833606621855    26.16128668   162.56839501
 Q    496 494 422     2.253552750658   114.45486369   216.84452755
 Q    539 496 494     1.442879066312   130.86602139    88.69052519
 Q    540 539 496     0.820060973343    28.51616210   163.60249943
 Q    418 416 108     1.919296746207    99.05489121   124.22299590
 Q    542 418 416     1.492816130674   152.42104892   292.23179325
 Q    543 542 418     0.820426718239    24.89986057   192.99148812
 Q    165 164 150     2.305666931714   152.62854877    44.48275337
 Q    545 165 164     1.487749978995    72.00539827   304.20671904
 Q    545 165 164     0.825166649835    57.27277383   279.84198905
 Q    167 113  60     2.360974375126    86.62006676    46.73819079
 Q    548 167 113     1.561889880881    81.54491747   321.12176651
 Q    548 167 113     0.833906469576    63.80488978   303.48499196
 Q     61  59  27     2.483404920668   146.03161838   259.96315030
 Q    551  61  59     1.514364553204    71.25423512   139.36718720
 Q    552 551  61     0.835942581760    25.66794642    46.33530580
 Q    305 268 266     2.007735042280    53.41007330    82.11092663
 Q    554 305 268     1.510231770292    98.76032033   133.66516618
 Q    554 305 268     0.833606621855   101.63368033   160.53303680
 Q    160 158  65     2.293054731139   109.53963007   237.39483302
 Q    557 160 158     1.578987017046   130.08798610   357.00540326
 Q    558 557 160     0.855160803592    24.14037704   214.97697102
 Q    245 203 185     2.366516427156   111.78631895   197.39892108
 Q    560 245 203     1.614341971207    73.98807674   113.94244689
 Q    560 245 203     0.866083136887    53.98357265   122.94739985
 Q    532 531 530     2.226634231301   126.43625138   205.82119077
 Q    563 532 531     1.593392606987   151.76315664    13.37182886
 Q    564 563 532     0.868849814410    23.74737789   195.62127016
 Q    549 548 167     2.582266446361    78.75784133   174.07910178
 Q    566 549 548     1.463352315746   130.83559693   275.19703825
 Q    566 549 548     0.800062497559   102.42164621   277.01090272
 Q    322 321 320     2.090669749147   110.90197440   142.32610641
 Q    569 322 321     1.464581851588   153.89056779   137.20729271
 Q    569 322 321     0.820304821393   170.75303088    40.93159712
 Q    442 440  53     2.086000958773    96.97890062   313.01149816
 Q    572 442 440     1.596088969951   137.74707840   195.22508721
 Q    573 572 442     0.870057469366    24.06389209   178.09047506
 Q    477 476 346     2.196679312053   121.12368495   117.39220822
 Q    575 477 476     1.528037957644   109.31252125    61.13730384
 Q    576 575 477     0.830963296422    26.06558150   174.37496369
 Q    259 257 187     2.128919913947    93.65113046   168.84603436
 Q    578 259 257     1.503163331112   137.61483072    68.69828546
 Q    579 578 259     0.850940655980    28.19788658   183.46803921
 Q    423 422 119     2.197020709962   129.56065219    81.13606509
 Q    581 423 422     1.614930339055    74.40229769   123.63604015
 Q    581 423 422     0.860929730001    64.53031239   145.13998009
 Q    565 564 563     1.818653347947    86.38973985   268.54975594
 Q    584 565 564     1.586379525839   130.84810314   117.66088042
 Q    585 584 565     0.841961994392    23.60636060   218.65846221
 Q    403 401 209     2.702831848266    90.37263604   173.12599205
 Q    587 403 401     1.435862110371    68.14177810   186.35649955
 Q    588 587 403     0.794606821013    26.74337183   113.26054987
 Q     70  68  69     2.567352722163   105.92614462    52.59918377
 Q    590  70  68     1.549386975549    99.07338223   294.45894361
 Q    590  70  68     0.836002392341   118.06251390   310.41794405
 Q    368 150 149     2.465238325193   133.58666326   320.04756877
 Q    593 368 150     1.411559421349    74.25969496   173.12930275
 Q    593 368 150     0.789810103759    64.09619608   144.77914863
 Q    347 217 215     2.270946939054   112.19366780    57.56378094
 Q    596 347 217     1.556438241627    77.35093963   258.83618849
 Q    596 347 217     0.847938677028    61.78497401   239.52280233
 Q    228 227 195     2.245929651614   156.92236902    32.27176095
 Q    599 228 227     1.624346022250   100.01917707   353.65623044
 Q    600 599 228     0.857321409974    20.81456257   356.04584487
 Q    294 293  90     2.536335939894    88.70392238   301.92021488
 Q    602 294 293     1.457429243566    75.71662354   354.31406122
 Q    603 602 294     0.824984848346    30.35753907   271.42912331
 Q    400 399 398     2.279912279014    97.54638739   145.64707830
 Q    605 400 399     1.603246705906   161.34397327   228.26073954
 Q    605 400 399     0.862438403598   173.28616172   344.01060668
 Q    505 504 503     2.158286357275   116.43978903   158.76182192
 Q    608 505 504     1.614713596896   164.87566153   166.04587424
 Q    608 505 504     0.860232526704   167.96200987   273.62481230
 Q    232 231 230     1.928756075817   106.11541773   119.82062036
 Q    611 232 231     1.454166427889   141.61149976    23.28668555
 Q    612 611 232     0.812649986156    29.07620290   144.59146850

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.156441666794     0.00000000     0.00000000
 H      1   2   0     2.071039836608    97.61831944     0.00000000
 C      1   2   3     2.825946274995   117.22894742   250.91383129
 H      4   1   2     2.033717611241   107.64385184   276.35658430
 H      4   1   2     2.027826715403   105.85079497    33.28235838
 C      4   1   2     3.052419586070   112.09803585   151.92704131
 H      7   4   1     2.063179418902   110.68039866   170.21518049
 H      7   4   1     2.040904224635   110.15905499    39.79102148
 C      7   4   1     2.884789342846   109.50231303   283.20634234
 H     10   7   4     2.147979469339   111.77180300    60.65099989
 H     10   7   4     2.094614591876   110.34180153   298.05214868
 O     10   7   4     2.645211615180   111.43767635   187.49360172
 H     13  10   7     1.795239827225   110.95125288   303.56153468
 O      1   2   3     2.728871846590   113.05386059   114.46981993
 H     15   1   2     1.855014312688   107.50593797    62.56174068
 O     14  13  10     6.328918242671    82.53251871   154.57883017
 H     17  14  13     1.821209774602    54.61610557   208.48778797
 H     17  14  13     1.853377265969    57.27360547    25.65451704
 O     15   1   2     5.545790846877    96.28855954   311.65000337
 H     20  15   1     1.829133857453     9.19580139    98.53091229
 H     20  15   1     1.773727189491   100.54698623   339.23675758
 O      8   7   4     7.816753417406   149.71006786    15.53339732
 H     23   8   7     1.803674052753    76.70531486   196.31174064
 H     23   8   7     1.876165939812   141.90321714   285.29558967
 O      5   4   1     6.011705649942   143.70496529   178.03300587
 H     26   5   4     1.852028023332   147.79115103   341.98877635
 H     26   5   4     1.802485731079    68.95204050    68.63929232
 O     21  20  22     6.991807935346    96.12638017   175.73976869
 H     29  21  20     1.870160668254    71.47924313   308.05746034
 H     29  21  20     1.778552572761    44.38739276   157.17222355
 O      9   7   4     5.848206272174   128.42466819    83.76525373
 H     32   9   7     1.833521328034    39.66325912   203.71617357
 H     32   9   7     1.841974137888    62.35817727     2.87853642
 O     12  10   7     4.738429403132   166.70990501   139.91090772
 H     35  12  10     1.848264225225   142.64369092   113.48017591
 H     35  12  10     1.848843769810    70.53722001   207.62483772
 O     33  32   9     3.422335245391   161.33074071   192.42703870
 H     38  33  32     1.888970092229   106.63366119   230.30792130
 H     38  33  32     1.778150957632    86.17091699   338.51900896
 O     30  29  21     3.664558556039   161.74146120   252.87501276
 H     41  30  29     1.793149966134   106.55146074   122.89071978
 H     41  30  29     1.832254915681   101.41118275    11.18953324
 O     27  26   5     6.231542056943    81.67726891   247.79821889
 H     44  27  26     1.782163036193   100.80308463   272.12590645
 H     44  27  26     1.768888643020    28.06787375    15.34473583
 O     22  20  15     3.396726874527   161.66666288   185.21471538
 H     47  22  20     1.817873324128   129.28736958   174.42065238
 H     47  22  20     1.815514490967    97.20215109   286.22244329
 O     42  41  30     4.770388959839   156.66258368   257.40831213
 H     50  42  41     1.910306567461    97.80840871   121.18548646
 H     50  42  41     1.821503873881    86.56242364   227.45482290
 O     19  17  14     5.972282054659   107.93916115   258.14800716
 H     53  19  17     1.867389846011   102.38634331   313.62328448
 H     53  19  17     1.871019744273    35.57427376   212.79941644
 O     32   9   7     5.655587578272   128.47310851   132.00418803
 H     56  32   9     1.889348150892   100.91534375   194.73973814
 H     56  32   9     1.787265374354    15.02266729    54.10416383
 O     27  26   5     3.414186567839   168.05078659   144.35733057
 H     59  27  26     1.903752538451   145.55514285   333.83611553
 H     59  27  26     1.908716943767    99.09308986   117.94758050
 O     31  29  21     4.673281649098   110.74697969   278.12002389
 H     62  31  29     1.853858900360   103.25356479   306.94866316
 H     62  31  29     1.836926560146    67.42340641    37.10012571
 O     46  44  27     4.677177165062   130.37540883   122.82791729
 H     65  46  44     1.804168955782    78.64362509    63.32976324
 H     65  46  44     1.879398907693    59.43570241   179.66322198
 O     17  14  13     5.222691607113   164.68357161   325.80736977
 H     68  17  14     1.854436696509   106.07339176   232.73894353
 H     68  17  14     1.812266082249     4.54752679   259.28407214
 O     35  12  10     4.933958771511    91.24633468     3.38871292
 H     71  35  12     1.867867867226     9.71875501   299.18354783
 H     71  35  12     1.848264225225    97.27107242    65.86314621
 O     24  23   8     4.707315006496   128.96111906   340.92293466
 H     74  24  23     1.838384014471    67.45307088   315.68674991
 H     74  24  23     1.899057240673    89.61776650   206.67677366
 O     19  17  14     5.222383906286   133.98505731    69.98719574
 H     77  19  17     1.848554020229    65.88287553    16.83178415
 H     77  19  17     1.800800933051    66.11305953   260.79813628
 O     29  21  20     5.707004211213   170.50826869   123.60941396
 H     80  29  31     1.904877687803   126.97493591   187.80888582
 H     80  29  31     1.858476239767    23.89062461   189.69596784
 O      2   1   3     5.976974038652   128.20579742    69.15214348
 H     83   2   1     1.854725527084    64.46593443   191.71529345
 H     83   2   1     1.863657072540    96.03786418   293.47470571
 O     27  26   5     5.253948445768    96.80152747   170.63216887
 H     86  27  26     1.805257264867   103.82346860   315.55626004
 H     86  27  26     1.839937359923    29.33056371   217.96437789
 O     64  62  31     3.780633162190   140.78810065   137.32975186
 H     89  64  62     1.822777755757    86.16107510   275.70199911
 H     89  64  62     1.805751733984    94.53932358   165.11782845
 O     18  17  14     3.683948275777   150.08118499    96.17940972
 H     92  18  17     1.800106734356   115.04746647    93.27907623
 H     92  18  17     1.736184278629    86.86984433   348.88039917
 O     37  35  12     4.149186256301   178.95985404   101.76387257
 H     95  37  35     1.778050539676   138.90478426   182.66174637
 H     95  37  35     1.897740475551   109.56802048   347.63103584
 O     32   9   7     5.445068044600   120.27417167   282.92684055
 H     98  32   9     1.852124430402    16.83779278   289.72768937
 H     98  32   9     1.810491766377   133.93748295   299.84312139
 O     28  26   5     3.651428181667   174.77821180    94.36362054
 H    101  28  26     1.867007340918   103.33793263   181.95961251
 H    101  28  26     1.809110539827   116.63897786    72.91453879
 O     16  15   1     3.549718631502   170.23307727   200.23032394
 H    104  16  15     1.828840985166   120.94514327    71.07539831
 H    104  16  15     1.777648811126   135.64221050   231.52400433
 O     92  18  17     5.538284057904    92.71269253   192.81512202
 H    107  92  18     1.884048426145   125.02036895   177.49826752
 H    107  92  18     1.742343892154    25.66359792   148.91023413
 O     30  29  21     5.204883500159   109.43340726   154.92399417
 H    110  30  29     1.957759922859    42.25559291   167.19229070
 H    110  30  29     1.779756874381   107.72854339    69.46850784
 Q     60  59  27     8.729696183602   135.76309302   341.45594382
 Q    113  60  59     2.920406514180   159.42872310   196.78265786
 Q    114 113  60     1.566308258186    24.64947413   195.10308132
 Q     90  89  64     7.005508146296   104.35583132   187.34967054
 Q    116  90  89     3.042635131960   139.43854031    66.93222981
 Q    116  90  89     1.587482432207   123.73066137    87.94924136
 Q     78  77  19    13.346082955484   112.35289816   192.63991704
 Q    119  78  77     2.833329103375   151.16439286    37.09525800
 Q    120 119  78     1.554177683578    26.03253839   256.54008927
 Q     45  44  27     7.124693577717   169.98085298    60.01448969
 Q    122  45  44     2.947306444015    98.57732458   188.31915816
 Q    122  45  44     1.612701627218   115.55955863   170.13876715
 Q     36  35  12     6.481677997738   109.17741042   189.08514092
 Q    125  36  35     2.940877757983    38.94012174    50.89659212
 Q    126 125  36     1.597349630903    23.28720724   237.39866034
 Q     56  32   9     6.648426094406   138.04651405    24.67812833
 Q    128  56  32     3.230381670557   104.67399215   325.80581347
 Q    128  56  32     1.666712739361   117.26489203   344.36850547
 Q     49  47  22     4.298991972114   148.18922457   245.18287598
 Q    131  49  47     2.864041896732   105.01257588   116.90759083
 Q    131  49  47     1.557505813867    84.57090095   132.17321480
 Q    112 110  30     4.430551482115   149.98031360   148.28938704
 Q    134 112 110     2.839749754753    77.81072072   237.97243641
 Q    135 134 112     1.545652739835    25.18258259   302.72837074
 Q    120 119  78     7.781588425627   118.38196067   358.34334803
 Q    137 120 119     2.777704580974    73.89340960   356.49732069
 Q    137 120 119     1.555326119177    65.21471007   329.36326052
 Q     48  47  22     8.419042754258   103.30082897   194.69844838
 Q    140  48  47     2.871513323070    64.25946499   326.73669415
 Q    141 140  48     1.584893379185    25.87074637   218.45385288
 Q    131  49  47     7.559731245660   113.54120113   257.69812498
 Q    143 131  49     3.080369530229   104.63419798    96.93031911
 Q    144 143 131     1.663173725594    22.93781185   150.76838830
 Q    113  60  59     4.668847504407    63.69105487   288.13342387
 Q    146 113  60     2.897819701288    74.18541056    75.59710220
 Q    146 113  60     1.564026671748    72.81968510    49.40363379
 Q     55  53  19     4.445035969559   150.83673453   226.64541126
 Q    149  55  53     2.727693831492    72.24280358   280.20318860
 Q    149  55  53     1.524366066665    53.64026392   257.99819348
 Q     80  29  31     3.578873892407    93.98321944   281.83643373
 Q    152  80  29     2.832509739386   145.21771070   264.02757401
 Q    153 152  80     1.563455754893    27.66848678   195.96258422
 Q    117 116  90     5.021482747666    74.65781024   167.29768191
 Q    155 117 116     2.776161411643    93.25128020   212.94855643
 Q    156 155 117     1.527057744285    26.64173516   136.62485179
 Q     65  46  44     6.645981706456    86.50526721   326.77820519
 Q    158  65  46     2.838932243872    93.27462745   176.67156864
 Q    158  65  46     1.568586525947   117.20267447   167.77362675
 Q     93  92  18     4.776972008471   159.70551751   346.71047975
 Q    161  93  92     2.909994176184    71.60800542   140.79181568
 Q    161  93  92     1.574040914563    55.28879383   160.06600071
 Q    150 149  55     8.052938821752   163.94568408   318.05298899
 Q    164 150 149     2.873626695501   137.23513484   147.70947100
 Q    165 164 150     1.596007695944    25.91072281   162.62934651
 Q    113  60  59     5.312315613018    50.19686048   119.72916049
 Q    167 113  60     2.859986724556    96.79387574   231.95143239
 Q    168 167 113     1.515909046809    23.97645155   277.50500864
 Q    146 113  60     4.057590102042   118.46686538   262.01767490
 Q    170 146 113     2.739386007736    98.38328347   273.28870465
 Q    170 146 113     1.529394482827    72.48460480   263.18061906
 Q    150 149  55     8.378564921778    96.26055523   247.33394175
 Q    173 150 149     2.703101147303    97.85632049   160.58486973
 Q    173 150 149     1.506456676877   124.93257537   171.58975060
 Q    115 114 113     4.073313339067   100.08338139   225.60919901
 Q    176 115 114     2.696024001847   165.81203867   231.69468797
 Q    176 115 114     1.500518708648   166.94203026    79.71113514
 Q     78  77  19     4.522134775502   115.58757036   134.49984189
 Q    179  78  77     3.032348085423   105.15838698     0.25273205
 Q    179  78  77     1.612037189246   111.39858425   337.11597658
 Q    144 143 131     7.814308900633   128.60658356    50.54720043
 Q    182 144 143     3.014394556024   113.39089916   311.51940591
 Q    183 182 144     1.597461407932    23.14622879   146.55096572
 Q     87  86  27     5.408216595687   151.62458775   137.62319522
 Q    185  87  86     2.720483766702    40.86077615    80.19061083
 Q    186 185  87     1.529277730700    27.43481547    24.22860487
 Q    159 158  65     5.060162968517    92.42630446   290.88211398
 Q    188 159 158     2.832887936829   109.95249073   134.96640484
 Q    188 159 158     1.512017104452    93.14647871   155.19500484
 Q    182 144 143     8.695245796113    90.91907528   219.75969936
 Q    191 182 144     2.949607655503   101.89373374   342.13786790
 Q    192 191 182     1.608377873968    23.98151157    32.51997780
 Q    107  92  18     3.370606139777   118.31434981     1.18705586
 Q    194 107  92     3.006090423013   150.71393676   106.20090116
 Q    194 107  92     1.585794398803   172.50820773    68.48225183
 Q    181 179  78     4.034731252064   130.29065601   219.96132463
 Q    197 181 179     2.887387751068   141.33408848   344.14077246
 Q    197 181 179     1.587144969153   165.49983422   324.97531591
 Q    130 128  56     7.848121591402   115.49077287   189.73824970
 Q    200 130 128     2.938751990282    58.60763840   176.32855762
 Q    201 200 130     1.605488902743    24.37964461   196.51416583
 Q    185  87  86     5.895400399325   149.28825680   312.78290307
 Q    203 185  87     3.033643231144   145.04266203    54.64153898
 Q    203 185  87     1.616130204996   121.45604207    56.65648315
 Q    192 191 182     4.260902927135   125.92258082   145.72538950
 Q    206 192 191     2.873999482257    92.53045788   201.54474866
 Q    206 192 191     1.568017269342    73.30089385   186.23818862
 Q    135 134 112     4.722273989553   137.71892190   166.39905832
 Q    209 135 134     2.801196319355    88.05069421   267.88178733
 Q    209 135 134     1.586919953916   105.02456126   290.44582448
 Q    168 167 113     4.442946683609   141.85520263   171.96497643
 Q    212 168 167     2.815184584804   122.42824468   250.45351591
 Q    212 168 167     1.538241716067    95.23447617   247.78330776
 Q    191 182 144     4.161561396577    77.73210983   173.70648080
 Q    215 191 182     2.961569247148    77.63250108   130.35215564
 Q    215 191 182     1.602371877942    70.97872080   153.69393293
 Q    190 188 159     3.887052280050   119.48660259   351.16973760
 Q    218 190 188     2.984212048585   140.53478286   141.79619951
 Q    218 190 188     1.588943943909   157.24265918   107.15738338
 Q    110  30  29     6.501014961228   115.66602303   214.20520592
 Q    221 110  30     2.819557517423    88.53533136   260.65767954
 Q    221 110  30     1.559453484556    87.93088301   234.12952286
 Q    184 183 182     3.900442349502    86.24393175    84.76978520
 Q    224 184 183     3.170462643113   115.23608204     7.56885188
 Q    225 224 184     1.684296270184    21.04605548   196.08222598
 Q    195 194 107     6.314089421065    99.18480460   105.11650062
 Q    227 195 194     2.952390932747    98.38022825   106.36001682
 Q    227 195 194     1.594664631726   122.24611609    95.63630362
 Q    133 131  49     3.603832098446   107.80800184    98.41177673
 Q    230 133 131     2.915082493476   134.40297082   224.09150680
 Q    231 230 133     1.559796938692    24.69762932   174.28317068
 Q     80  29  31     6.423873770308   103.53510453    66.73384829
 Q    233  80  29     2.918938788738     8.66161113    15.36550367
 Q    233  80  29     1.593320435394    33.86266113   352.35095046
 Q    158  65  46     5.852692649999   106.00761927   260.03920041
 Q    236 158  65     2.914898733115   112.82246116   119.13008519
 Q    237 236 158     1.562656120874    23.00315292    40.50369188
 Q     85  83   2     4.757833556915   138.77374647   207.54448155
 Q    239  85  83     2.941849025898    71.27910494   185.00944231
 Q    239  85  83     1.627908852951    59.86432345   159.48008824
 Q    183 182 144     6.237413184735   118.77289802   151.10156206
 Q    242 183 182     2.794239827320    82.11194179    36.35948830
 Q    242 183 182     1.539518024706   105.33190404    51.96950450
 Q    203 185  87     4.797448595930    68.65538107   215.70775503
 Q    245 203 185     3.048497858758    80.45374506    49.89236175
 Q    246 245 203     1.633602390667    23.32290921   325.30864616
 Q    128  56  32     4.729377089194    87.01572683   191.29811975
 Q    248 128  56     3.041167684309    76.87460358   134.31658350
 Q    249 248 128     1.652835327199    24.12835039   322.42396647
 Q     86  27  26     3.911550510721   137.97595257   150.23099527
 Q    251  86  27     2.878655243421   140.08963887   270.15098945
 Q    252 251  86     1.580832435739    25.92289406   208.73578101
 Q     69  68  17     4.711182381523   131.36268090   177.48554661
 Q    254  69  68     2.730310952585    70.30538530   108.40648407
 Q    254  69  68     1.515673456001    55.36331826   134.93965248
 Q    187 186 185     4.169448506809    95.07024984    84.26948093
 Q    257 187 186     2.943183995926   139.63042831   349.93465389
 Q    257 187 186     1.607156250688   156.07290816    26.69927110
 Q    144 143 131     4.781641964899   158.53782294   351.49085211
 Q    260 144 143     2.905142800796    76.95243823   301.57361472
 Q    261 260 144     1.586132149202    24.67850666   343.06106265
 Q    166 165 164     7.813029222478    86.34994676    80.56557081
 Q    263 166 165     2.921995718118   127.84783610   116.72541726
 Q    263 166 165     1.568927980770   105.33333536   108.43432960
 Q    158  65  46     4.856302034472    91.14816170     5.81602869
 Q    266 158  65     2.779953500722    96.25811635    38.81789781
 Q    266 158  65     1.556244257462    98.34358643    65.91449915
 Q    131  49  47     4.676948106881   135.62626348   301.30310174
 Q    269 131  49     2.971440369481   132.29368160   154.09815840
 Q    270 269 131     1.568586525947    23.94180849     4.07052733
 Q    188 159 158     7.608348138752   148.40174633   319.84111852
 Q    272 188 159     2.941788331048    76.73634048   296.23987445
 Q    272 188 159     1.570293057577    56.00067976   283.06133356
 Q    177 176 178     4.694362710594   161.09523060   191.59558247
 Q    275 177 176     2.925232575449    76.24528559   348.28546148
 Q    275 177 176     1.623955479690    50.86726792   342.56554968
 Q    161  93  92     3.661877736067   114.85843935   270.40420663
 Q    278 161  93     2.940270552609    88.58410935    60.15356695
 Q    279 278 161     1.600030124408    24.22409360   103.95761818
 Q    267 266 158     8.383656636494   128.98878671   147.42987776
 Q    281 267 266     3.040580506947    83.34384845   220.38582274
 Q    282 281 267     1.647966876779    23.16827141   101.18697907
 Q    274 272 188     6.330610753441   122.81286813   283.12967424
 Q    284 274 272     2.992278550962    20.43017781   353.36889791
 Q    285 284 274     1.621865092040    24.06284048   184.88592951
 Q    286 285 284     4.056797939193    85.65465669   235.38259994
 Q    287 286 285     2.847535754630   170.01936500   329.91839816
 Q    287 286 285     1.547384564176   165.23338362   139.24044901
 Q    180 179  78     6.807736758202   141.90203398   324.97722845
 Q    290 180 179     2.983493970681    46.15034464   252.53263980
 Q    290 180 179     1.615246107443    24.01952093   241.70106105
 Q     90  89  64     3.323447549724    75.30249854   158.22525324
 Q    293  90  89     2.842703409515   162.14732502    41.95502586
 Q    293  90  89     1.563912505050   161.25866041   129.31798094
 Q    174 173 150     5.514018800744   111.71251216    52.02118428
 Q    296 174 173     2.946215769115    70.26272319   285.32071386
 Q    297 296 174     1.625384195916    25.41554254   127.78427413
 Q    244 242 183     3.921443548670   105.57791661    82.67417118
 Q    299 244 242     2.860049155368   146.56428682    66.55069421
 Q    300 299 244     1.556129519801    26.34025310   167.81316604
 Q    300 299 244     4.734810554373   151.23666188    10.50514691
 Q    302 300 299     2.824366245196    65.10311958   328.39944817
 Q    302 300 299     1.519791022556    42.08848229   316.41309986
 Q    268 266 158     4.529709413764   131.34819764    33.99453518
 Q    305 268 266     3.103181191097   169.16881214   226.50363664
 Q    305 268 266     1.642431854346   149.90527713   259.37304742
 Q    222 221 110     5.629068805774   128.12627863    79.61266070
 Q    308 222 221     2.905388634755    66.51604808   304.46088664
 Q    308 222 221     1.576647788791    45.15143813   291.85760965
 Q    110  30  29     4.150993262088   155.31359834   242.31234336
 Q    311 110  30     3.138652501660    97.72488660   109.38467002
 Q    311 110  30     1.651214105301   119.31356356   107.25718419
 Q    250 249 248     3.603980731531   117.39050150   212.33594682
 Q    314 250 249     3.035643733113   137.49056516   192.64511162
 Q    314 250 249     1.637532474272   161.28005314   202.48167751
 Q    259 257 187     4.670988651520   106.52130987    74.47188762
 Q    317 259 257     2.856300891355   142.49184410   102.58656297
 Q    318 317 259     1.573019657329    26.22126756   205.01375141
 Q    138 137 120     4.249069277546    94.02344660    67.65175473
 Q    320 138 137     2.998120638365    78.65753680   112.27536499
 Q    321 320 138     1.596119566949    24.84638077    52.13588709
 Q    272 188 159     6.142191361917   119.94573458   133.41902794
 Q    323 272 188     2.816326004437    83.38882150    97.81919257
 Q    323 272 188     1.542299031985   102.87509928    79.80071307
 Q    241 239  85     3.887419745761    98.55438798   253.10762663
 Q    326 241 239     2.924744222762   142.68924053   276.02183227
 Q    326 241 239     1.611261665314   164.25635555   307.20137662
 Q    173 150 149     4.418000262391    29.21277313    29.87572047
 Q    329 173 150     2.989890745011    71.36939840   216.29940194
 Q    330 329 173     1.609043823017    23.06361798   336.38866159
 Q     68  17  14     3.265400828249   111.24639806   100.86341679
 Q    332  68  17     2.786625296077   137.56127193   359.02251321
 Q    332  68  17     1.543224920726   160.34337407    31.15930519
 Q    210 209 135     6.960890285698   148.60443060   198.53872152
 Q    335 210 209     2.801706207199    35.61300735   344.56368142
 Q    336 335 210     1.563455754893    27.94445016   348.42248069
 Q    314 250 249     6.279722299276    86.87582729    13.21219107
 Q    338 314 250     2.933643863108    89.55574034   121.13113975
 Q    338 314 250     1.578571841939    75.64780123    99.43673453
 Q    220 218 190     4.778018475406   117.86620923   230.46428729
 Q    341 220 218     2.796092326923   102.04975557   312.23457865
 Q    342 341 220     1.562084703105    26.81169875   151.18592365
 Q    204 203 185     6.215877755074   100.42075618   290.13963602
 Q    344 204 203     2.925598786468    66.40396895    89.69155129
 Q    345 344 204     1.578458727264    23.48887892   182.38618920
 Q    217 215 191     7.038361028527    99.86163490   138.14927190
 Q    347 217 215     2.838932243872    14.49773002    55.91570048
 Q    347 217 215     1.580606521849    13.68841807   195.39673584
 Q    231 230 133     6.279750732514   115.69971414   292.16411986
 Q    350 231 230     2.883489260668   127.44857774   334.01851351
 Q    350 231 230     1.572565552337   151.05354728   319.47333548
 Q    282 281 267     4.666284483916   103.24352447   293.54776578
 Q    353 282 281     2.935712509099    87.09817952   118.09530302
 Q    353 282 281     1.592087258443    63.08860593   121.76130035
 Q    139 137 120     3.683027270516   124.41481600   214.52103484
 Q    356 139 137     2.899421285327   123.11091466   253.45239347
 Q    356 139 137     1.569041782531   146.47283739   266.27499308
 Q    323 272 188     3.789548816539    50.95811986   233.55815628
 Q    359 323 272     2.849917528696    92.64569842   263.91230426
 Q    360 359 323     1.587932271387    27.52695610   101.96467809
 Q     50  42  41     4.219720797759   114.55271955   349.55136690
 Q    362  50  42     2.902129644795   163.99186135   301.49001658
 Q    363 362  50     1.558880892841    24.12680174   279.89029771
 Q     54  53  19     4.635764362903   169.64988001   307.34328930
 Q    365  54  53     2.700259290077    72.04136258    61.15860140
 Q    365  54  53     1.537661225569    43.22519127    55.78800207
 Q    150 149  55     4.837329801622    99.45856397   167.65443615
 Q    368 150 149     2.864228919918    72.67172214   155.12524637
 Q    368 150 149     1.558537236836    54.00738394   173.38343958
 Q    321 320 138     4.218705139658   114.03185269   240.99831704
 Q    371 321 320     3.078224082612    67.91417251   187.02506247
 Q    372 371 321     1.654778696862    22.50262978    83.25191854
 Q    118 116  90     4.084257359638   104.05732760   342.95149935
 Q    374 118 116     2.941970411842   141.61815761   337.62622171
 Q    375 374 118     1.567903393219    23.11452495   183.11860779
 Q    271 270 269     4.212097392456    80.90996176   226.60786762
 Q    377 271 270     2.798709285834   132.11300372   118.46112493
 Q    378 377 271     1.540909155735    25.64257294   253.68830089
 Q    344 204 203     9.302559582290   146.43538548   185.49483065
 Q    380 344 204     2.932304549814    98.19025865   141.38131813
 Q    381 380 344     1.582525761932    23.77281463     7.61669170
 Q    337 336 335     4.922800052942   125.01598655   200.07162729
 Q    383 337 336     2.902252691991   131.08776084   266.16020128
 Q    384 383 337     1.586469827696    24.71923176   124.39885073
 Q    235 233  80     4.056797939193   100.92995573   170.56370669
 Q    386 235 233     2.968554658086   137.29052861   343.79447718
 Q    387 386 235     1.605488902743    23.68430974   250.71752233
 Q    362  50  42     4.260693396859    63.86608721   196.26836202
 Q    389 362  50     2.908337021443   111.43341509   157.81740014
 Q    389 362  50     1.543340617763   132.67662193   168.96052547
 Q    354 353 282     4.324624942259   137.98483638   141.87317001
 Q    392 354 353     2.907600205060    66.36255997   188.78913195
 Q    393 392 354     1.587032465522    24.23488098   283.72546666
 Q     48  47  22     4.828462907903   136.96794908   280.75315172
 Q    395  48  47     2.754401440907    77.65398047   144.26695203
 Q    396 395  48     1.506575197524    25.22816862   346.69863841
 Q    242 183 182     4.601240608386   112.46419962   210.66939227
 Q    398 242 183     2.887635096573    78.14272166   358.38272079
 Q    399 398 242     1.601814628098    26.51708095    48.46458258
 Q    209 135 134     7.057589517027   135.37758428    98.09618023
 Q    401 209 135     3.038700776922    62.10254577   117.45137461
 Q    401 209 135     1.623295648087    67.92483169    93.69292055
 Q    122  45  44     4.772596789049    43.03589835   358.05881847
 Q    404 122  45     2.844712653683    76.39652578   303.80093238
 Q    405 404 122     1.555326119177    26.96267024    41.49189488
 Q    334 332  68     3.472625653575   101.04884982    53.43150466
 Q    407 334 332     2.928526826020   151.10218138   274.54247760
 Q    408 407 334     1.591975104080    24.87659742   189.18019997
 Q    236 158  65     4.411974325860    52.94293148    51.26878606
 Q    410 236 158     2.864291258266   122.73489735   304.97968477
 Q    410 236 158     1.562427578844   129.09149241   335.54585870
 Q     81  80  29     4.372827907192   151.65541457   199.03519923
 Q    413  81  80     2.997763286731    68.54791398   212.68657194
 Q    413  81  80     1.630977073759    49.43774254   228.35796094
 Q    108 107  92     4.045647238509   160.11726888   157.37250550
 Q    416 108 107     2.675214213550    77.24567341    72.16679871
 Q    416 108 107     1.508351889675    65.05448030    99.14976228
 Q    154 153 152     4.315738986163   129.89572005   235.56409852
 Q    419 154 153     3.041519936315   141.57803800   329.44640935
 Q    420 419 154     1.624944724718    22.26470979    79.70162029
 Q    119  78  77     5.641046168211    62.45057480   267.28217970
 Q    422 119  78     3.002583945313    63.38163401    23.53072717
 Q    423 422 119     1.608044796022    24.29699018   288.79800351
 Q     77  19  17     3.601948881830   144.87458617   180.61171637
 Q    425  77  19     2.909135028598   140.12471162   281.54586046
 Q    425  77  19     1.584893379185   152.10092708   319.18591174
 Q    338 314 250     4.178901935241    95.99499554   272.00589696
 Q    428 338 314     2.987620561690    94.33719601   207.35095945
 Q    428 338 314     1.629334102581    77.14819153   190.00773274
 Q     80  29  31     4.858617823892   106.96627708   352.27872876
 Q    431  80  29     2.577935551316   108.15722307   244.98923407
 Q    431  80  29     1.443879380690   124.72363470   271.99505983
 Q    228 227 195     5.478576471913   113.13349466   331.25314598
 Q    434 228 227     2.959880643547   115.13961712   260.32191747
 Q    435 434 228     1.619110470173    24.57907471   130.78937529
 Q    280 279 278     3.644477828831    99.37870632   238.73594346
 Q    437 280 279     3.007515617083   170.85150678   150.51146763
 Q    437 280 279     1.609487635968   154.10869346    86.12054683
 Q     53  19  17     3.404078196544   138.79683564   210.12241736
 Q    440  53  19     2.891836733292   141.69250374   222.29443689
 Q    440  53  19     1.588831567662   162.69748584   188.65047484
 Q    271 270 269     6.683782618732    83.77387711   111.47967617
 Q    443 271 270     3.045567906080    28.03231203    64.49045969
 Q    444 443 271     1.616792960900    20.98734529   225.85816176
 Q    302 300 299     4.581173232854    62.35639483   135.50899075
 Q    446 302 300     2.778668626601    77.18748484    69.07506677
 Q    447 446 302     1.571316086932    27.92373585   133.25254133
 Q    388 387 386     3.927130990452   107.16965686   103.49731763
 Q    449 388 387     2.808199161926   110.99180758     6.95335171
 Q    449 388 387     1.563912505050   126.23914442    32.13794666
 Q    206 192 191     5.801520785409   111.16407652    33.00174399
 Q    452 206 192     3.070441537244    42.66459201   286.60792291
 Q    453 452 206     1.612923045716    23.93015445    56.22018686
 Q    367 365  54     3.867526635684    83.52143226   266.90232705
 Q    455 367 365     2.936685485349   136.19100086   258.56333175
 Q    456 455 367     1.569951899651    24.18925436   200.28561877
 Q    196 194 195     3.991260858355   123.82051532   222.07780537
 Q    458 196 194     2.896032274177   161.30941198   334.12141653
 Q    459 458 196     1.570747819550    25.12569374   150.85574513
 Q    325 323 272     3.747427459841    91.61805201   268.73241854
 Q    461 325 323     2.883489260668   154.50755822   255.91795955
 Q    462 461 325     1.588381983169    25.57399845   165.30126568
 Q    155 117 116     4.267602464177    89.48632015    74.20158337
 Q    464 155 117     3.073115378894    87.05632193   295.33619802
 Q    465 464 155     1.617345050027    22.58335075   311.38304882
 Q    106 104  16     4.833711118181   143.17188956   132.03999145
 Q    467 106 104     2.851796471516    59.80206726   247.33116430
 Q    468 467 106     1.592423674138    26.46708849   284.13368330
 Q    292 290 180     4.008491779096   115.60648136   299.22611252
 Q    470 292 290     2.786368983963   159.01851456   292.03499404
 Q    470 292 290     1.510008249611   175.31129189   142.24164081
 Q    237 236 158     5.323563453662   112.58128059     7.68595015
 Q    473 237 236     2.695229144378    60.89596275    37.77412001
 Q    473 237 236     1.473865243190    84.91611012    22.80411515
 Q    346 345 344     3.606853100619   118.36009066   183.06162041
 Q    476 346 345     2.863792513484   163.09480368    92.44129599
 Q    477 476 346     1.550151458767    25.19147653   170.01144974
 Q    443 271 270     5.394630291324   101.12100947   137.73327499
 Q    479 443 271     3.029461452692    91.79060580   303.73392048
 Q    479 443 271     1.621424667024   110.11589226   292.49531133
 Q    118 116  90     3.602692374407   105.52623017    89.69225295
 Q    482 118 116     2.959639335814   149.99526374    48.72509464
 Q    483 482 118     1.605822510831    25.82129881   189.27038703
 Q    213 212 168     3.378595688878   137.97002055   124.07956021
 Q    485 213 212     2.722058500576   109.86697730   161.62543586
 Q    485 213 212     1.526589967357    83.36425946   151.76289394
 Q    160 158  65     3.657144955392   122.10264642   158.25732289
 Q    488 160 158     3.006624949957   158.27025451    72.06051010
 Q    488 160 158     1.591302011906   170.37085430   156.41850220
 Q    129 128  56     4.376419686992   127.78826580   304.54291681
 Q    491 129 128     2.887882420893    87.02310977   209.76430409
 Q    492 491 129     1.570861489472    23.52004182    41.51625173
 Q    422 119  78     5.594802224796   118.64499932   273.37242204
 Q    494 422 119     2.839246698991    40.06937513    91.14996315
 Q    494 422 119     1.543109215015    63.42386314   102.72374909
 Q    478 477 476     4.083995046623    96.87136875   107.90351816
 Q    497 478 477     2.949728722167   152.67508308   221.46271118
 Q    498 497 478     1.634148800821    25.60115955   169.79765324
 Q     91  89  64     4.112054488683   132.23292418   282.10973449
 Q    500  91  89     3.008524721065    72.71201993   146.44398495
 Q    501 500  91     1.594776596945    23.17937945    36.22284305
 Q     61  59  27     4.826983508730   141.01637256   133.26949426
 Q    503  61  59     2.929624086375   116.09293994    62.69317654
 Q    504 503  61     1.606378370348    26.07575875   276.95510924
 Q    230 133 131     4.181849080479   110.04189700   340.80580571
 Q    506 230 133     2.737625581458   135.78421978   297.76264379
 Q    507 506 230     1.501589275860    27.72252388   145.48346462
 Q    483 482 118     4.075898777068   123.00786783    16.00843182
 Q    509 483 482     2.883055769663    82.36146676   204.16033024
 Q    510 509 483     1.542414798473    24.13452470   248.45894994
 Q    421 420 419     4.230539312131   112.08903108   236.52980864
 Q    512 421 420     2.869709510817   130.62412426   294.29992297
 Q    513 512 421     1.566878135686    25.81369571   185.57868649
 Q    365  54  53     5.642660215065   144.21817777    22.49446836
 Q    515 365  54     2.935165068221    67.85305422   232.49267149
 Q    516 515 365     1.607711649070    24.83729533   336.49016933
 Q    209 135 134     4.373440350937   115.96542397   194.11849603
 Q    518 209 135     2.818163985889   152.95634748   242.81527838
 Q    519 518 209     1.537196675339    25.29402756   258.26357117
 Q    370 368 150     3.920851581109   114.90092467    84.23543451
 Q    521 370 368     2.755244033111   151.49095089   234.79950599
 Q    521 370 368     1.558995428008   175.40591446   313.87855411
 Q    364 363 362     3.984813660065    85.01676285   131.06480894
 Q    524 364 363     2.877228277578   140.44199460   251.12320699
 Q    525 524 364     1.558766349257    25.81225762   117.51368132
 Q    366 365  54     3.940158293481   111.23701237    75.49740854
 Q    527 366 365     2.931817375105   127.22932271    29.48828616
 Q    527 366 365     1.579024219608   149.63937097    16.01213930
 Q    511 510 509     3.906617449587   102.91043862   270.87135598
 Q    530 511 510     2.978702360794   123.29910647   191.74898705
 Q    531 530 511     1.642431854346    25.14120838   211.05329020
 Q    429 428 338     4.245580041294   145.53017693    92.87109416
 Q    533 429 428     2.915388735006    84.60472932   139.84284089
 Q    534 533 429     1.564825605408    25.83781428    30.52535293
 Q    227 195 194     3.757942668562   116.61985851   335.28811229
 Q    536 227 195     2.886583731801   143.28714777    38.08828801
 Q    537 536 227     1.575288218729    26.16128668   162.56839501
 Q    496 494 422     4.258597527089   114.45486369   216.84452755
 Q    539 496 494     2.726646279697   130.86602139    88.69052519
 Q    540 539 496     1.549690652735    28.51616210   163.60249943
 Q    418 416 108     3.626945220057    99.05489121   124.22299590
 Q    542 418 416     2.821013655274   152.42104892   292.23179325
 Q    543 542 418     1.550381810423    24.89986057   192.99148812
 Q    165 164 150     4.357079056978   152.62854877    44.48275337
 Q    545 165 164     2.811440016048    72.00539827   304.20671904
 Q    545 165 164     1.559338983034    57.27277383   279.84198905
 Q    167 113  60     4.461594978193    86.62006676    46.73819079
 Q    548 167 113     2.951544126209    81.54491747   321.12176651
 Q    548 167 113     1.575854848803    63.80488978   303.48499196
 Q     61  59  27     4.692955179696   146.03161838   259.96315030
 Q    551  61  59     2.861734272473    71.25423512   139.36718720
 Q    552 551  61     1.579702543210    25.66794642    46.33530580
 Q    305 268 266     3.794069379386    53.41007330    82.11092663
 Q    554 305 268     2.853924444599    98.76032033   133.66516618
 Q    554 305 268     1.575288218729   101.63368033   160.53303680
 Q    160 158  65     4.333245451946   109.53963007   237.39483302
 Q    557 160 158     2.983853031234   130.08798610   357.00540326
 Q    558 557 160     1.616019719253    24.14037704   214.97697102
 Q    245 203 185     4.472067938751   111.78631895   197.39892108
 Q    560 245 203     3.050664212076    73.98807674   113.94244689
 Q    560 245 203     1.636659937924    53.98357265   122.94739985
 Q    532 531 530     4.207728897573   126.43625138   205.82119077
 Q    563 532 531     3.011075651020   151.76315664    13.37182886
 Q    564 563 532     1.641888200743    23.74737789   195.62127016
 Q    549 548 167     4.879776388436    78.75784133   174.07910178
 Q    566 549 548     2.765335114200   130.83559693   275.19703825
 Q    566 549 548     1.511899010407   102.42164621   277.01090272
 Q    322 321 320     3.950793262362   110.90197440   142.32610641
 Q    569 322 321     2.767658600212   153.89056779   137.20729271
 Q    569 322 321     1.550151458767   170.75303088    40.93159712
 Q    442 440  53     3.941970527177    96.97890062   313.01149816
 Q    572 442 440     3.016171038580   137.74707840   195.22508721
 Q    573 572 442     1.644170337875    24.06389209   178.09047506
 Q    477 476 346     4.151122303830   121.12368495   117.39220822
 Q    575 477 476     2.887573262183   109.31252125    61.13730384
 Q    576 575 477     1.570293057577    26.06558150   174.37496369
 Q    259 257 187     4.023075598411    93.65113046   168.84603436
 Q    578 259 257     2.840567030355   137.61483072    68.69828546
 Q    579 578 259     1.608044796022    28.19788658   183.46803921
 Q    423 422 119     4.151767452381   129.56065219    81.13606509
 Q    581 423 422     3.051776066174    74.40229769   123.63604015
 Q    581 423 422     1.626921410253    64.53031239   145.13998009
 Q    565 564 563     3.436756760159    86.38973985   268.54975594
 Q    584 565 564     2.997822848295   130.84810314   117.66088042
 Q    585 584 565     1.591077584570    23.60636060   218.65846221
 Q    403 401 209     5.107611979263    90.37263604   173.12599205
 Q    587 403 401     2.713386154676    68.14177810   186.35649955
 Q    588 587 403     1.501589275860    26.74337183   113.26054987
 Q     70  68  69     4.851593534066   105.92614462    52.59918377
 Q    590  70  68     2.927917059252    99.07338223   294.45894361
 Q    590  70  68     1.579815568828   118.06251390   310.41794405
 Q    368 150 149     4.658625289461   133.58666326   320.04756877
 Q    593 368 150     2.667460728107    74.25969496   173.12930275
 Q    593 368 150     1.492524793909    64.09619608   144.77914863
 Q    347 217 215     4.291467779479   112.19366780    57.56378094
 Q    596 347 217     2.941242021038    77.35093963   258.83618849
 Q    596 347 217     1.602371877942    61.78497401   239.52280233
 Q    228 227 195     4.244191957604   156.92236902    32.27176095
 Q    599 228 227     3.069569128777   100.01917707   353.65623044
 Q    600 599 228     1.620102673598    20.81456257   356.04584487
 Q    294 293  90     4.792980310022    88.70392238   301.92021488
 Q    602 294 293     2.754142129907    75.71662354   354.31406122
 Q    603 602 294     1.558995428008    30.35753907   271.42912331
 Q    400 399 398     4.308409816701    97.54638739   145.64707830
 Q    605 400 399     3.029697199275   161.34397327   228.26073954
 Q    605 400 399     1.629772390176   173.28616172   344.01060668
 Q    505 504 503     4.078570133829   116.43978903   158.76182192
 Q    608 505 504     3.051366482852   164.87566153   166.04587424
 Q    608 505 504     1.625603886962   167.96200987   273.62481230
 Q    232 231 230     3.644820762430   106.11541773   119.82062036
 Q    611 232 231     2.747976301853   141.61149976    23.28668555
 Q    612 611 232     1.535685916570    29.07620290   144.59146850

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 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

-------------------------------------
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 final092.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   3012
Number of shells                            ...   1204
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            ...   2676
   # of shells in Aux-J                     ...    940
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  3.7 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    270467
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    320040
          la=0 lb=0:  71262 shell pairs
          la=1 lb=0:  78271 shell pairs
          la=1 lb=1:  21459 shell pairs
          la=2 lb=0:  40124 shell pairs
          la=2 lb=1:  22946 shell pairs
          la=2 lb=2:   5934 shell pairs
          la=3 lb=0:  15641 shell pairs
          la=3 lb=1:   9175 shell pairs
          la=3 lb=2:   4683 shell pairs
          la=3 lb=3:    972 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5922.705334285309 Eh

SHARK setup successfully completed in   9.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 387.4 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       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final092.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   5922.7053342853 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.728e-06
Time for diagonalization                   ...    1.217 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.375 sec
Total time needed                          ...    2.635 sec

Time for model grid setup =    2.159 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 (   2.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    369.961394906
     EX              =   -321.049837553
     EC              =    -12.617507659
     EX+EC           =   -333.667345213
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.5 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   477081
Total number of batches                      ...     7641
Average number of points per batch           ...       62
Average number of grid points per atom       ...      778
Time for grid setup =    7.551 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                  ...    60637
Total number of batches                      ...     1183
Average number of points per batch           ...       51
Average number of grid points per atom       ...       99
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                  ...   132246
Total number of batches                      ...     2256
Average number of points per batch           ...       58
Average number of grid points per atom       ...      216
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                  ...   282557
Total number of batches                      ...     4598
Average number of points per batch           ...       61
Average number of grid points per atom       ...      461
UseSFitting                                  ... on

Time for X-Grid setup             =   14.515 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.208 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2913.6447415681   0.000000000000 1.21665861  0.00117712  0.3999829 0.7000
  1  -2915.3456242007  -1.700882632568 0.92954503  0.00088418  0.1559252 0.7000
                               ***Turning on DIIS***
  2  -2915.8836356192  -0.538011418495 0.44127115  0.00068728  0.0340769 0.0000
  3  -2916.8605085514  -0.976872932181 0.85567245  0.00078540  0.0901975 0.0000
  4  -2917.0426503581  -0.182141806691 0.21256775  0.00020030  0.0163582 0.0000
  5  -2917.0487210141  -0.006070656083 0.06036941  0.00005713  0.0055792 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  -2917.04911134  -0.0003903252  0.000215  0.000215  0.005509  0.000012
               *** Restarting incremental Fock matrix formation ***
  7  -2917.04914777  -0.0000364346  0.000087  0.000311  0.012192  0.000036
  8  -2917.04915047  -0.0000026976  0.000084  0.000094  0.004182  0.000008
  9  -2917.04915676  -0.0000062851  0.000015  0.000051  0.006040  0.000009
 10  -2917.04915681  -0.0000000560  0.000014  0.000013  0.001982  0.000002
 11  -2917.04915697  -0.0000001578  0.000004  0.000013  0.003909  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.247017564 Eh
New exchange energy                            =    -65.247084914 Eh
Exchange energy change after final integration =     -0.000067350 Eh
Total energy after final integration           =  -2917.049224348 Eh
Final COS-X integration done in                =   107.194 sec

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

Total Energy       :        -2917.04922435 Eh          -79376.94484 eV

Components:
Nuclear Repulsion  :         5922.70533429 Eh          161165.00562 eV
Electronic Energy  :        -8839.75455863 Eh         -240541.95046 eV
One Electron Energy:       -15923.44312571 Eh         -433298.91594 eV
Two Electron Energy:         7083.68856707 Eh          192756.96548 eV
Max COSX asymmetry :            0.00001495 Eh               0.00041 eV

Virial components:
Potential Energy   :        -5656.24749591 Eh         -153914.31922 eV
Kinetic Energy     :         2739.19827156 Eh           74537.37438 eV
Virial Ratio       :            2.06492810


DFT components:
N(Alpha)           :      184.999997725115 electrons
N(Beta)            :      184.999997725115 electrons
N(Total)           :      369.999995450231 electrons
E(X)               :     -259.893769665340 Eh       
E(C)               :      -14.984324026714 Eh       
E(XC)              :     -274.878093692054 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.7392e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.5511e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7318e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4791e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2696e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final092.orca.gbw) ****
             **** DENSITY final092.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final092.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final092.orca.gbw) ****
             **** DENSITY final092.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.202396      -522.5238 
   1   2.0000     -19.196094      -522.3523 
   2   2.0000     -19.194617      -522.3121 
   3   2.0000     -19.187392      -522.1155 
   4   2.0000     -19.182634      -521.9860 
   5   2.0000     -19.182564      -521.9841 
   6   2.0000     -19.176568      -521.8210 
   7   2.0000     -19.175960      -521.8044 
   8   2.0000     -19.174792      -521.7726 
   9   2.0000     -19.174022      -521.7517 
  10   2.0000     -19.170099      -521.6449 
  11   2.0000     -19.169530      -521.6294 
  12   2.0000     -19.166982      -521.5601 
  13   2.0000     -19.164135      -521.4826 
  14   2.0000     -19.164121      -521.4822 
  15   2.0000     -19.163455      -521.4641 
  16   2.0000     -19.163445      -521.4638 
  17   2.0000     -19.159951      -521.3688 
  18   2.0000     -19.159553      -521.3579 
  19   2.0000     -19.159371      -521.3530 
  20   2.0000     -19.158892      -521.3400 
  21   2.0000     -19.156692      -521.2801 
  22   2.0000     -19.154652      -521.2246 
  23   2.0000     -19.154588      -521.2228 
  24   2.0000     -19.154216      -521.2127 
  25   2.0000     -19.151120      -521.1285 
  26   2.0000     -19.151097      -521.1278 
  27   2.0000     -19.150206      -521.1036 
  28   2.0000     -19.149340      -521.0800 
  29   2.0000     -19.146928      -521.0144 
  30   2.0000     -19.142715      -520.8998 
  31   2.0000     -19.139241      -520.8052 
  32   2.0000     -19.136197      -520.7224 
  33   2.0000     -19.124309      -520.3989 
  34   2.0000     -10.246738      -278.8279 
  35   2.0000     -10.238852      -278.6133 
  36   2.0000     -10.192715      -277.3579 
  37   2.0000     -10.189184      -277.2618 
  38   2.0000      -1.079665       -29.3792 
  39   2.0000      -1.075002       -29.2523 
  40   2.0000      -1.069213       -29.0948 
  41   2.0000      -1.068115       -29.0649 
  42   2.0000      -1.067613       -29.0512 
  43   2.0000      -1.060507       -28.8579 
  44   2.0000      -1.059984       -28.8436 
  45   2.0000      -1.059663       -28.8349 
  46   2.0000      -1.058263       -28.7968 
  47   2.0000      -1.058136       -28.7933 
  48   2.0000      -1.055104       -28.7108 
  49   2.0000      -1.050181       -28.5769 
  50   2.0000      -1.049713       -28.5641 
  51   2.0000      -1.049289       -28.5526 
  52   2.0000      -1.048827       -28.5400 
  53   2.0000      -1.046765       -28.4839 
  54   2.0000      -1.045648       -28.4535 
  55   2.0000      -1.043577       -28.3972 
  56   2.0000      -1.042489       -28.3676 
  57   2.0000      -1.042338       -28.3635 
  58   2.0000      -1.041982       -28.3538 
  59   2.0000      -1.039312       -28.2811 
  60   2.0000      -1.037530       -28.2326 
  61   2.0000      -1.036095       -28.1936 
  62   2.0000      -1.034229       -28.1428 
  63   2.0000      -1.031717       -28.0744 
  64   2.0000      -1.030745       -28.0480 
  65   2.0000      -1.028767       -27.9942 
  66   2.0000      -1.027656       -27.9640 
  67   2.0000      -1.021645       -27.8004 
  68   2.0000      -1.020140       -27.7594 
  69   2.0000      -1.019711       -27.7477 
  70   2.0000      -1.007285       -27.4096 
  71   2.0000      -1.003448       -27.3052 
  72   2.0000      -0.812769       -22.1166 
  73   2.0000      -0.740115       -20.1396 
  74   2.0000      -0.663161       -18.0455 
  75   2.0000      -0.622314       -16.9340 
  76   2.0000      -0.602487       -16.3945 
  77   2.0000      -0.601602       -16.3704 
  78   2.0000      -0.596188       -16.2231 
  79   2.0000      -0.591353       -16.0915 
  80   2.0000      -0.590262       -16.0618 
  81   2.0000      -0.583672       -15.8825 
  82   2.0000      -0.577577       -15.7167 
  83   2.0000      -0.576620       -15.6906 
  84   2.0000      -0.574202       -15.6248 
  85   2.0000      -0.573310       -15.6006 
  86   2.0000      -0.573034       -15.5931 
  87   2.0000      -0.572333       -15.5740 
  88   2.0000      -0.568351       -15.4656 
  89   2.0000      -0.566207       -15.4073 
  90   2.0000      -0.564362       -15.3571 
  91   2.0000      -0.564101       -15.3500 
  92   2.0000      -0.559908       -15.2359 
  93   2.0000      -0.558633       -15.2012 
  94   2.0000      -0.558265       -15.1912 
  95   2.0000      -0.557525       -15.1710 
  96   2.0000      -0.555917       -15.1273 
  97   2.0000      -0.553840       -15.0708 
  98   2.0000      -0.549058       -14.9406 
  99   2.0000      -0.548380       -14.9222 
 100   2.0000      -0.547198       -14.8900 
 101   2.0000      -0.544609       -14.8196 
 102   2.0000      -0.542022       -14.7492 
 103   2.0000      -0.540287       -14.7019 
 104   2.0000      -0.538682       -14.6583 
 105   2.0000      -0.538135       -14.6434 
 106   2.0000      -0.535824       -14.5805 
 107   2.0000      -0.533316       -14.5123 
 108   2.0000      -0.529437       -14.4067 
 109   2.0000      -0.526845       -14.3362 
 110   2.0000      -0.501733       -13.6529 
 111   2.0000      -0.482020       -13.1164 
 112   2.0000      -0.472908       -12.8685 
 113   2.0000      -0.467770       -12.7287 
 114   2.0000      -0.466416       -12.6918 
 115   2.0000      -0.465002       -12.6534 
 116   2.0000      -0.462365       -12.5816 
 117   2.0000      -0.461922       -12.5695 
 118   2.0000      -0.460809       -12.5393 
 119   2.0000      -0.455270       -12.3885 
 120   2.0000      -0.454681       -12.3725 
 121   2.0000      -0.452393       -12.3102 
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 1019   0.0000       1.617020        44.0014 
 1020   0.0000       1.620800        44.1042 
 1021   0.0000       1.623250        44.1709 
 1022   0.0000       1.625585        44.2344 
 1023   0.0000       1.626617        44.2625 
 1024   0.0000       1.630782        44.3758 
 1025   0.0000       1.636290        44.5257 
 1026   0.0000       1.637822        44.5674 
 1027   0.0000       1.642092        44.6836 
 1028   0.0000       1.647043        44.8183 
 1029   0.0000       1.648972        44.8708 
 1030   0.0000       1.651911        44.9508 
 1031   0.0000       1.654591        45.0237 
 1032   0.0000       1.656897        45.0865 
 1033   0.0000       1.662022        45.2259 
 1034   0.0000       1.662662        45.2433 
 1035   0.0000       1.668514        45.4026 
 1036   0.0000       1.669459        45.4283 
 1037   0.0000       1.675255        45.5860 
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 1043   0.0000       1.694558        46.1113 
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 1045   0.0000       1.703423        46.3525 
 1046   0.0000       1.706038        46.4237 
 1047   0.0000       1.706572        46.4382 
 1048   0.0000       1.709999        46.5314 
 1049   0.0000       1.711574        46.5743 
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 1089   0.0000       1.817350        49.4526 
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 1116   0.0000       1.877328        51.0847 
 1117   0.0000       1.880432        51.1692 
 1118   0.0000       1.881589        51.2006 
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 1128   0.0000       1.904077        51.8126 
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 1130   0.0000       1.908003        51.9194 
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 1136   0.0000       1.919957        52.2447 
 1137   0.0000       1.920278        52.2534 
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 1139   0.0000       1.924636        52.3720 
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 1147   0.0000       1.940643        52.8076 
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 1149   0.0000       1.944507        52.9127 
 1150   0.0000       1.948081        53.0100 
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 1179   0.0000       1.996296        54.3220 
 1180   0.0000       2.000063        54.4245 
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 1216   0.0000       2.061278        56.0902 
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 1224   0.0000       2.077385        56.5285 
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 1226   0.0000       2.079806        56.5944 
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 1237   0.0000       2.098592        57.1056 
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 1456   0.0000       2.609126        70.9979 
 1457   0.0000       2.611223        71.0550 
 1458   0.0000       2.614744        71.1508 
 1459   0.0000       2.617171        71.2169 
 1460   0.0000       2.621778        71.3422 
 1461   0.0000       2.628906        71.5362 
 1462   0.0000       2.632256        71.6273 
 1463   0.0000       2.633131        71.6511 
 1464   0.0000       2.637588        71.7724 
 1465   0.0000       2.642470        71.9053 
 1466   0.0000       2.646996        72.0284 
 1467   0.0000       2.652533        72.1791 
 1468   0.0000       2.656021        72.2740 
 1469   0.0000       2.657588        72.3166 
 1470   0.0000       2.664153        72.4953 
 1471   0.0000       2.668099        72.6027 
 1472   0.0000       2.677404        72.8559 
 1473   0.0000       2.682964        73.0072 
 1474   0.0000       2.694238        73.3139 
 1475   0.0000       2.696289        73.3698 
 1476   0.0000       2.702291        73.5331 
 1477   0.0000       2.704714        73.5990 
 1478   0.0000       2.709760        73.7363 
 1479   0.0000       2.714592        73.8678 
 1480   0.0000       2.720843        74.0379 
 1481   0.0000       2.736270        74.4577 
 1482   0.0000       2.741580        74.6022 
 1483   0.0000       2.744988        74.6949 
 1484   0.0000       2.751971        74.8849 
 1485   0.0000       2.756035        74.9955 
 1486   0.0000       2.763014        75.1854 
 1487   0.0000       2.766656        75.2845 
 1488   0.0000       2.770685        75.3942 
 1489   0.0000       2.777467        75.5787 
 1490   0.0000       2.784419        75.7679 
 1491   0.0000       2.792899        75.9986 
 1492   0.0000       2.798461        76.1500 
 1493   0.0000       2.804885        76.3248 
 1494   0.0000       2.808937        76.4351 
 1495   0.0000       2.816665        76.6454 
 1496   0.0000       2.822217        76.7964 
 1497   0.0000       2.829636        76.9983 
 1498   0.0000       2.836721        77.1911 
 1499   0.0000       2.845229        77.4226 
 1500   0.0000       2.846060        77.4452 
 1501   0.0000       2.859846        77.8204 
 1502   0.0000       2.870918        78.1216 
 1503   0.0000       2.878739        78.3345 
 1504   0.0000       2.889352        78.6233 
 1505   0.0000       2.893239        78.7290 
 1506   0.0000       2.909839        79.1807 
 1507   0.0000       2.921832        79.5071 
 1508   0.0000       2.955639        80.4270 
 1509   0.0000       2.976028        80.9818 
 1510   0.0000       2.993566        81.4591 
 1511   0.0000       3.005553        81.7853 
 1512   0.0000       3.022956        82.2588 
 1513   0.0000       3.044256        82.8384 
 1514   0.0000       3.053387        83.0869 
 1515   0.0000       3.065753        83.4234 
 1516   0.0000       3.069017        83.5122 
 1517   0.0000       3.098124        84.3042 
 1518   0.0000       3.111194        84.6599 
 1519   0.0000       3.122698        84.9729 
 1520   0.0000       3.144990        85.5795 
 1521   0.0000       3.160163        85.9924 
 1522   0.0000       3.174332        86.3780 
 1523   0.0000       3.181034        86.5603 
 1524   0.0000       3.185755        86.6888 
 1525   0.0000       3.188723        86.7696 
 1526   0.0000       3.198430        87.0337 
 1527   0.0000       3.202095        87.1334 
 1528   0.0000       3.203870        87.1817 
 1529   0.0000       3.209689        87.3401 
 1530   0.0000       3.216166        87.5163 
 1531   0.0000       3.218707        87.5855 
 1532   0.0000       3.221645        87.6654 
 1533   0.0000       3.223919        87.7273 
 1534   0.0000       3.239053        88.1391 
 1535   0.0000       3.242111        88.2223 
 1536   0.0000       3.244277        88.2813 
 1537   0.0000       3.244963        88.2999 
 1538   0.0000       3.247200        88.3608 
 1539   0.0000       3.257655        88.6453 
 1540   0.0000       3.260669        88.7273 
 1541   0.0000       3.262581        88.7793 
 1542   0.0000       3.269397        88.9648 
 1543   0.0000       3.275912        89.1421 
 1544   0.0000       3.277609        89.1883 
 1545   0.0000       3.283847        89.3580 
 1546   0.0000       3.284386        89.3727 
 1547   0.0000       3.290008        89.5257 
 1548   0.0000       3.291767        89.5735 
 1549   0.0000       3.296236        89.6951 
 1550   0.0000       3.297884        89.7400 
 1551   0.0000       3.299293        89.7783 
 1552   0.0000       3.310735        90.0897 
 1553   0.0000       3.314700        90.1976 
 1554   0.0000       3.315284        90.2135 
 1555   0.0000       3.322336        90.4054 
 1556   0.0000       3.327929        90.5576 
 1557   0.0000       3.332950        90.6942 
 1558   0.0000       3.334260        90.7298 
 1559   0.0000       3.335893        90.7743 
 1560   0.0000       3.338621        90.8485 
 1561   0.0000       3.343558        90.9828 
 1562   0.0000       3.345276        91.0296 
 1563   0.0000       3.349502        91.1446 
 1564   0.0000       3.352144        91.2165 
 1565   0.0000       3.354883        91.2910 
 1566   0.0000       3.356086        91.3238 
 1567   0.0000       3.359518        91.4171 
 1568   0.0000       3.359763        91.4238 
 1569   0.0000       3.363295        91.5199 
 1570   0.0000       3.366126        91.5969 
 1571   0.0000       3.370505        91.7161 
 1572   0.0000       3.371789        91.7510 
 1573   0.0000       3.374311        91.8197 
 1574   0.0000       3.376571        91.8812 
 1575   0.0000       3.377883        91.9169 
 1576   0.0000       3.385269        92.1178 
 1577   0.0000       3.386035        92.1387 
 1578   0.0000       3.388206        92.1978 
 1579   0.0000       3.388677        92.2106 
 1580   0.0000       3.391552        92.2888 
 1581   0.0000       3.395992        92.4096 
 1582   0.0000       3.400414        92.5300 
 1583   0.0000       3.403922        92.6254 
 1584   0.0000       3.405698        92.6738 
 1585   0.0000       3.406907        92.7066 
 1586   0.0000       3.407932        92.7345 
 1587   0.0000       3.410019        92.7913 
 1588   0.0000       3.410511        92.8047 
 1589   0.0000       3.412564        92.8606 
 1590   0.0000       3.415174        92.9316 
 1591   0.0000       3.419616        93.0525 
 1592   0.0000       3.423822        93.1669 
 1593   0.0000       3.426415        93.2375 
 1594   0.0000       3.427249        93.2602 
 1595   0.0000       3.430272        93.3425 
 1596   0.0000       3.433287        93.4245 
 1597   0.0000       3.433928        93.4419 
 1598   0.0000       3.439561        93.5952 
 1599   0.0000       3.443949        93.7146 
 1600   0.0000       3.447675        93.8160 
 1601   0.0000       3.448939        93.8504 
 1602   0.0000       3.454606        94.0046 
 1603   0.0000       3.455928        94.0406 
 1604   0.0000       3.461014        94.1790 
 1605   0.0000       3.462624        94.2228 
 1606   0.0000       3.466622        94.3316 
 1607   0.0000       3.468404        94.3801 
 1608   0.0000       3.469381        94.4066 
 1609   0.0000       3.473998        94.5323 
 1610   0.0000       3.477084        94.6163 
 1611   0.0000       3.479657        94.6863 
 1612   0.0000       3.481480        94.7359 
 1613   0.0000       3.483720        94.7968 
 1614   0.0000       3.486398        94.8697 
 1615   0.0000       3.487412        94.8973 
 1616   0.0000       3.488474        94.9262 
 1617   0.0000       3.492755        95.0427 
 1618   0.0000       3.496673        95.1493 
 1619   0.0000       3.498583        95.2013 
 1620   0.0000       3.502848        95.3173 
 1621   0.0000       3.507072        95.4323 
 1622   0.0000       3.509096        95.4874 
 1623   0.0000       3.513670        95.6118 
 1624   0.0000       3.515003        95.6481 
 1625   0.0000       3.515430        95.6597 
 1626   0.0000       3.520016        95.7845 
 1627   0.0000       3.523055        95.8672 
 1628   0.0000       3.527785        95.9959 
 1629   0.0000       3.532111        96.1136 
 1630   0.0000       3.533715        96.1573 
 1631   0.0000       3.535436        96.2041 
 1632   0.0000       3.539256        96.3080 
 1633   0.0000       3.540819        96.3506 
 1634   0.0000       3.542652        96.4004 
 1635   0.0000       3.544991        96.4641 
 1636   0.0000       3.547217        96.5247 
 1637   0.0000       3.550495        96.6139 
 1638   0.0000       3.551446        96.6397 
 1639   0.0000       3.555081        96.7387 
 1640   0.0000       3.559117        96.8485 
 1641   0.0000       3.561383        96.9102 
 1642   0.0000       3.563791        96.9757 
 1643   0.0000       3.570498        97.1582 
 1644   0.0000       3.573543        97.2411 
 1645   0.0000       3.578109        97.3653 
 1646   0.0000       3.581395        97.4547 
 1647   0.0000       3.582810        97.4932 
 1648   0.0000       3.585286        97.5606 
 1649   0.0000       3.589692        97.6805 
 1650   0.0000       3.592401        97.7542 
 1651   0.0000       3.594120        97.8010 
 1652   0.0000       3.597468        97.8921 
 1653   0.0000       3.599151        97.9379 
 1654   0.0000       3.601020        97.9887 
 1655   0.0000       3.605160        98.1014 
 1656   0.0000       3.607060        98.1531 
 1657   0.0000       3.610316        98.2417 
 1658   0.0000       3.613307        98.3231 
 1659   0.0000       3.616602        98.4127 
 1660   0.0000       3.621158        98.5367 
 1661   0.0000       3.623622        98.6038 
 1662   0.0000       3.627216        98.7016 
 1663   0.0000       3.627788        98.7171 
 1664   0.0000       3.630468        98.7901 
 1665   0.0000       3.635121        98.9167 
 1666   0.0000       3.636181        98.9455 
 1667   0.0000       3.638949        99.0208 
 1668   0.0000       3.640086        99.0518 
 1669   0.0000       3.643617        99.1478 
 1670   0.0000       3.645896        99.2099 
 1671   0.0000       3.646378        99.2230 
 1672   0.0000       3.649987        99.3212 
 1673   0.0000       3.652562        99.3913 
 1674   0.0000       3.653755        99.4237 
 1675   0.0000       3.657682        99.5306 
 1676   0.0000       3.659677        99.5849 
 1677   0.0000       3.661125        99.6243 
 1678   0.0000       3.662841        99.6710 
 1679   0.0000       3.665426        99.7413 
 1680   0.0000       3.670292        99.8737 
 1681   0.0000       3.671620        99.9099 
 1682   0.0000       3.675179       100.0067 
 1683   0.0000       3.679278       100.1182 
 1684   0.0000       3.681748       100.1855 
 1685   0.0000       3.682705       100.2115 
 1686   0.0000       3.684497       100.2602 
 1687   0.0000       3.687576       100.3441 
 1688   0.0000       3.692045       100.4656 
 1689   0.0000       3.694957       100.5449 
 1690   0.0000       3.696881       100.5972 
 1691   0.0000       3.702932       100.7619 
 1692   0.0000       3.703876       100.7876 
 1693   0.0000       3.705680       100.8367 
 1694   0.0000       3.710530       100.9686 
 1695   0.0000       3.711069       100.9833 
 1696   0.0000       3.712943       101.0343 
 1697   0.0000       3.718114       101.1750 
 1698   0.0000       3.718198       101.1773 
 1699   0.0000       3.720925       101.2515 
 1700   0.0000       3.723153       101.3121 
 1701   0.0000       3.725819       101.3847 
 1702   0.0000       3.729922       101.4963 
 1703   0.0000       3.732065       101.5547 
 1704   0.0000       3.735587       101.6505 
 1705   0.0000       3.737888       101.7131 
 1706   0.0000       3.739100       101.7461 
 1707   0.0000       3.744559       101.8946 
 1708   0.0000       3.750872       102.0664 
 1709   0.0000       3.751988       102.0968 
 1710   0.0000       3.752837       102.1199 
 1711   0.0000       3.757942       102.2588 
 1712   0.0000       3.759153       102.2918 
 1713   0.0000       3.761416       102.3533 
 1714   0.0000       3.764348       102.4331 
 1715   0.0000       3.764734       102.4436 
 1716   0.0000       3.766650       102.4958 
 1717   0.0000       3.769384       102.5702 
 1718   0.0000       3.771992       102.6411 
 1719   0.0000       3.775728       102.7428 
 1720   0.0000       3.777784       102.7987 
 1721   0.0000       3.778947       102.8304 
 1722   0.0000       3.781626       102.9033 
 1723   0.0000       3.783804       102.9625 
 1724   0.0000       3.786641       103.0397 
 1725   0.0000       3.790001       103.1312 
 1726   0.0000       3.793310       103.2212 
 1727   0.0000       3.795685       103.2858 
 1728   0.0000       3.801382       103.4409 
 1729   0.0000       3.805732       103.5592 
 1730   0.0000       3.807456       103.6061 
 1731   0.0000       3.812736       103.7498 
 1732   0.0000       3.813046       103.7583 
 1733   0.0000       3.814141       103.7880 
 1734   0.0000       3.817348       103.8753 
 1735   0.0000       3.818489       103.9064 
 1736   0.0000       3.820591       103.9636 
 1737   0.0000       3.823668       104.0473 
 1738   0.0000       3.826313       104.1193 
 1739   0.0000       3.828134       104.1688 
 1740   0.0000       3.833149       104.3053 
 1741   0.0000       3.833690       104.3200 
 1742   0.0000       3.836408       104.3940 
 1743   0.0000       3.838367       104.4473 
 1744   0.0000       3.841291       104.5268 
 1745   0.0000       3.841628       104.5360 
 1746   0.0000       3.846232       104.6613 
 1747   0.0000       3.847549       104.6971 
 1748   0.0000       3.850349       104.7733 
 1749   0.0000       3.854395       104.8834 
 1750   0.0000       3.855726       104.9196 
 1751   0.0000       3.856760       104.9478 
 1752   0.0000       3.860120       105.0392 
 1753   0.0000       3.862994       105.1174 
 1754   0.0000       3.864646       105.1624 
 1755   0.0000       3.865611       105.1886 
 1756   0.0000       3.868113       105.2567 
 1757   0.0000       3.868841       105.2765 
 1758   0.0000       3.870924       105.3332 
 1759   0.0000       3.874300       105.4251 
 1760   0.0000       3.877109       105.5015 
 1761   0.0000       3.877952       105.5244 
 1762   0.0000       3.880411       105.5914 
 1763   0.0000       3.884413       105.7002 
 1764   0.0000       3.885292       105.7242 
 1765   0.0000       3.889378       105.8353 
 1766   0.0000       3.892415       105.9180 
 1767   0.0000       3.895877       106.0122 
 1768   0.0000       3.897676       106.0612 
 1769   0.0000       3.899006       106.0974 
 1770   0.0000       3.901068       106.1535 
 1771   0.0000       3.901790       106.1731 
 1772   0.0000       3.905645       106.2780 
 1773   0.0000       3.907821       106.3372 
 1774   0.0000       3.908744       106.3623 
 1775   0.0000       3.913688       106.4969 
 1776   0.0000       3.914227       106.5115 
 1777   0.0000       3.915784       106.5539 
 1778   0.0000       3.917566       106.6024 
 1779   0.0000       3.918281       106.6218 
 1780   0.0000       3.920903       106.6932 
 1781   0.0000       3.923203       106.7558 
 1782   0.0000       3.926426       106.8435 
 1783   0.0000       3.927072       106.8611 
 1784   0.0000       3.928086       106.8887 
 1785   0.0000       3.929338       106.9227 
 1786   0.0000       3.932882       107.0192 
 1787   0.0000       3.934088       107.0520 
 1788   0.0000       3.935761       107.0975 
 1789   0.0000       3.939048       107.1870 
 1790   0.0000       3.939799       107.2074 
 1791   0.0000       3.940161       107.2172 
 1792   0.0000       3.943994       107.3215 
 1793   0.0000       3.945236       107.3553 
 1794   0.0000       3.947418       107.4147 
 1795   0.0000       3.948628       107.4476 
 1796   0.0000       3.949135       107.4614 
 1797   0.0000       3.952443       107.5515 
 1798   0.0000       3.953769       107.5875 
 1799   0.0000       3.955514       107.6350 
 1800   0.0000       3.956977       107.6748 
 1801   0.0000       3.959486       107.7431 
 1802   0.0000       3.961453       107.7966 
 1803   0.0000       3.964531       107.8804 
 1804   0.0000       3.966086       107.9227 
 1805   0.0000       3.968671       107.9930 
 1806   0.0000       3.969809       108.0240 
 1807   0.0000       3.971515       108.0704 
 1808   0.0000       3.973132       108.1144 
 1809   0.0000       3.975093       108.1678 
 1810   0.0000       3.977854       108.2429 
 1811   0.0000       3.979415       108.2854 
 1812   0.0000       3.980433       108.3131 
 1813   0.0000       3.982350       108.3652 
 1814   0.0000       3.983389       108.3935 
 1815   0.0000       3.984991       108.4371 
 1816   0.0000       3.986131       108.4681 
 1817   0.0000       3.988891       108.5432 
 1818   0.0000       3.990176       108.5782 
 1819   0.0000       3.991562       108.6159 
 1820   0.0000       3.995178       108.7143 
 1821   0.0000       3.997368       108.7739 
 1822   0.0000       3.999462       108.8309 
 1823   0.0000       4.000442       108.8576 
 1824   0.0000       4.001260       108.8798 
 1825   0.0000       4.004598       108.9707 
 1826   0.0000       4.006640       109.0262 
 1827   0.0000       4.010865       109.1412 
 1828   0.0000       4.013822       109.2217 
 1829   0.0000       4.014256       109.2335 
 1830   0.0000       4.015869       109.2773 
 1831   0.0000       4.016790       109.3024 
 1832   0.0000       4.018225       109.3415 
 1833   0.0000       4.020505       109.4035 
 1834   0.0000       4.021855       109.4402 
 1835   0.0000       4.022823       109.4666 
 1836   0.0000       4.025424       109.5374 
 1837   0.0000       4.026873       109.5768 
 1838   0.0000       4.028489       109.6208 
 1839   0.0000       4.031120       109.6924 
 1840   0.0000       4.033940       109.7691 
 1841   0.0000       4.035839       109.8208 
 1842   0.0000       4.037463       109.8650 
 1843   0.0000       4.038791       109.9011 
 1844   0.0000       4.040774       109.9550 
 1845   0.0000       4.043133       110.0192 
 1846   0.0000       4.044660       110.0608 
 1847   0.0000       4.047335       110.1336 
 1848   0.0000       4.048537       110.1663 
 1849   0.0000       4.050624       110.2231 
 1850   0.0000       4.051927       110.2585 
 1851   0.0000       4.053842       110.3106 
 1852   0.0000       4.056020       110.3699 
 1853   0.0000       4.056832       110.3920 
 1854   0.0000       4.058230       110.4300 
 1855   0.0000       4.060036       110.4792 
 1856   0.0000       4.061303       110.5137 
 1857   0.0000       4.063447       110.5720 
 1858   0.0000       4.066197       110.6468 
 1859   0.0000       4.068756       110.7165 
 1860   0.0000       4.071841       110.8004 
 1861   0.0000       4.074528       110.8735 
 1862   0.0000       4.077767       110.9617 
 1863   0.0000       4.080312       111.0309 
 1864   0.0000       4.081125       111.0531 
 1865   0.0000       4.083042       111.1052 
 1866   0.0000       4.084959       111.1574 
 1867   0.0000       4.086101       111.1885 
 1868   0.0000       4.088471       111.2529 
 1869   0.0000       4.090154       111.2988 
 1870   0.0000       4.092251       111.3558 
 1871   0.0000       4.093266       111.3834 
 1872   0.0000       4.097210       111.4908 
 1873   0.0000       4.099818       111.5617 
 1874   0.0000       4.100588       111.5827 
 1875   0.0000       4.102958       111.6472 
 1876   0.0000       4.105128       111.7062 
 1877   0.0000       4.105372       111.7128 
 1878   0.0000       4.107653       111.7749 
 1879   0.0000       4.110229       111.8450 
 1880   0.0000       4.114776       111.9688 
 1881   0.0000       4.114978       111.9742 
 1882   0.0000       4.118850       112.0796 
 1883   0.0000       4.121184       112.1431 
 1884   0.0000       4.123619       112.2094 
 1885   0.0000       4.125165       112.2514 
 1886   0.0000       4.126503       112.2879 
 1887   0.0000       4.132035       112.4384 
 1888   0.0000       4.134402       112.5028 
 1889   0.0000       4.135470       112.5319 
 1890   0.0000       4.137664       112.5916 
 1891   0.0000       4.139738       112.6480 
 1892   0.0000       4.145429       112.8028 
 1893   0.0000       4.147945       112.8713 
 1894   0.0000       4.151428       112.9661 
 1895   0.0000       4.153567       113.0243 
 1896   0.0000       4.155002       113.0634 
 1897   0.0000       4.157847       113.1408 
 1898   0.0000       4.159992       113.1991 
 1899   0.0000       4.163926       113.3062 
 1900   0.0000       4.168500       113.4306 
 1901   0.0000       4.169154       113.4484 
 1902   0.0000       4.172761       113.5466 
 1903   0.0000       4.173189       113.5582 
 1904   0.0000       4.176627       113.6518 
 1905   0.0000       4.178826       113.7116 
 1906   0.0000       4.179504       113.7301 
 1907   0.0000       4.186195       113.9122 
 1908   0.0000       4.187245       113.9407 
 1909   0.0000       4.188324       113.9701 
 1910   0.0000       4.192390       114.0807 
 1911   0.0000       4.193016       114.0978 
 1912   0.0000       4.195366       114.1617 
 1913   0.0000       4.198067       114.2352 
 1914   0.0000       4.201258       114.3220 
 1915   0.0000       4.202921       114.3673 
 1916   0.0000       4.204272       114.4040 
 1917   0.0000       4.204842       114.4196 
 1918   0.0000       4.208095       114.5081 
 1919   0.0000       4.213149       114.6456 
 1920   0.0000       4.214879       114.6927 
 1921   0.0000       4.217116       114.7536 
 1922   0.0000       4.221124       114.8626 
 1923   0.0000       4.222826       114.9089 
 1924   0.0000       4.224263       114.9480 
 1925   0.0000       4.225601       114.9844 
 1926   0.0000       4.229103       115.0798 
 1927   0.0000       4.233821       115.2081 
 1928   0.0000       4.236172       115.2721 
 1929   0.0000       4.237458       115.3071 
 1930   0.0000       4.238525       115.3361 
 1931   0.0000       4.242856       115.4540 
 1932   0.0000       4.243983       115.4847 
 1933   0.0000       4.245212       115.5181 
 1934   0.0000       4.249381       115.6315 
 1935   0.0000       4.253942       115.7557 
 1936   0.0000       4.255841       115.8073 
 1937   0.0000       4.257661       115.8568 
 1938   0.0000       4.261088       115.9501 
 1939   0.0000       4.264191       116.0345 
 1940   0.0000       4.266865       116.1073 
 1941   0.0000       4.269901       116.1899 
 1942   0.0000       4.272306       116.2554 
 1943   0.0000       4.274710       116.3208 
 1944   0.0000       4.277436       116.3950 
 1945   0.0000       4.281441       116.5039 
 1946   0.0000       4.283329       116.5553 
 1947   0.0000       4.286531       116.6424 
 1948   0.0000       4.289559       116.7248 
 1949   0.0000       4.292068       116.7931 
 1950   0.0000       4.295126       116.8763 
 1951   0.0000       4.299490       116.9951 
 1952   0.0000       4.301196       117.0415 
 1953   0.0000       4.303929       117.1159 
 1954   0.0000       4.313309       117.3711 
 1955   0.0000       4.317298       117.4797 
 1956   0.0000       4.321550       117.5954 
 1957   0.0000       4.322669       117.6258 
 1958   0.0000       4.329027       117.7988 
 1959   0.0000       4.332116       117.8829 
 1960   0.0000       4.333530       117.9213 
 1961   0.0000       4.338008       118.0432 
 1962   0.0000       4.340012       118.0977 
 1963   0.0000       4.343802       118.2009 
 1964   0.0000       4.347935       118.3133 
 1965   0.0000       4.348316       118.3237 
 1966   0.0000       4.352790       118.4454 
 1967   0.0000       4.357382       118.5704 
 1968   0.0000       4.359362       118.6243 
 1969   0.0000       4.363362       118.7331 
 1970   0.0000       4.365419       118.7891 
 1971   0.0000       4.369413       118.8978 
 1972   0.0000       4.375433       119.0616 
 1973   0.0000       4.377144       119.1081 
 1974   0.0000       4.382020       119.2408 
 1975   0.0000       4.382548       119.2552 
 1976   0.0000       4.390275       119.4655 
 1977   0.0000       4.395929       119.6193 
 1978   0.0000       4.400375       119.7403 
 1979   0.0000       4.405651       119.8838 
 1980   0.0000       4.414000       120.1110 
 1981   0.0000       4.416288       120.1733 
 1982   0.0000       4.419303       120.2553 
 1983   0.0000       4.423499       120.3695 
 1984   0.0000       4.424995       120.4102 
 1985   0.0000       4.430844       120.5694 
 1986   0.0000       4.438636       120.7814 
 1987   0.0000       4.442950       120.8988 
 1988   0.0000       4.446302       120.9900 
 1989   0.0000       4.448061       121.0379 
 1990   0.0000       4.451426       121.1295 
 1991   0.0000       4.455965       121.2530 
 1992   0.0000       4.462021       121.4178 
 1993   0.0000       4.464388       121.4822 
 1994   0.0000       4.472390       121.6999 
 1995   0.0000       4.474202       121.7492 
 1996   0.0000       4.475865       121.7945 
 1997   0.0000       4.483763       122.0094 
 1998   0.0000       4.488983       122.1514 
 1999   0.0000       4.494781       122.3092 
 2000   0.0000       4.503849       122.5560 
 2001   0.0000       4.508201       122.6744 
 2002   0.0000       4.513535       122.8195 
 2003   0.0000       4.516928       122.9119 
 2004   0.0000       4.519019       122.9688 
 2005   0.0000       4.531374       123.3050 
 2006   0.0000       4.540243       123.5463 
 2007   0.0000       4.542716       123.6136 
 2008   0.0000       4.552358       123.8760 
 2009   0.0000       4.556063       123.9768 
 2010   0.0000       4.566973       124.2737 
 2011   0.0000       4.569016       124.3293 
 2012   0.0000       4.576605       124.5357 
 2013   0.0000       4.586821       124.8137 
 2014   0.0000       4.593577       124.9976 
 2015   0.0000       4.594465       125.0218 
 2016   0.0000       4.599102       125.1479 
 2017   0.0000       4.604154       125.2854 
 2018   0.0000       4.607773       125.3839 
 2019   0.0000       4.615059       125.5821 
 2020   0.0000       4.616845       125.6307 
 2021   0.0000       4.622932       125.7964 
 2022   0.0000       4.627462       125.9196 
 2023   0.0000       4.635035       126.1257 
 2024   0.0000       4.637235       126.1856 
 2025   0.0000       4.641195       126.2933 
 2026   0.0000       4.643127       126.3459 
 2027   0.0000       4.649898       126.5302 
 2028   0.0000       4.652907       126.6120 
 2029   0.0000       4.654078       126.6439 
 2030   0.0000       4.656933       126.7216 
 2031   0.0000       4.658284       126.7584 
 2032   0.0000       4.664216       126.9198 
 2033   0.0000       4.666338       126.9775 
 2034   0.0000       4.670539       127.0918 
 2035   0.0000       4.672229       127.1378 
 2036   0.0000       4.675412       127.2244 
 2037   0.0000       4.676587       127.2564 
 2038   0.0000       4.682484       127.4169 
 2039   0.0000       4.684216       127.4640 
 2040   0.0000       4.686821       127.5349 
 2041   0.0000       4.689176       127.5990 
 2042   0.0000       4.692114       127.6789 
 2043   0.0000       4.694615       127.7470 
 2044   0.0000       4.695890       127.7816 
 2045   0.0000       4.696610       127.8013 
 2046   0.0000       4.698990       127.8660 
 2047   0.0000       4.699558       127.8815 
 2048   0.0000       4.702249       127.9547 
 2049   0.0000       4.704298       128.0105 
 2050   0.0000       4.705501       128.0432 
 2051   0.0000       4.708005       128.1113 
 2052   0.0000       4.713172       128.2519 
 2053   0.0000       4.716465       128.3415 
 2054   0.0000       4.717724       128.3758 
 2055   0.0000       4.720412       128.4489 
 2056   0.0000       4.721690       128.4837 
 2057   0.0000       4.723769       128.5403 
 2058   0.0000       4.723956       128.5454 
 2059   0.0000       4.726996       128.6281 
 2060   0.0000       4.729167       128.6872 
 2061   0.0000       4.731981       128.7638 
 2062   0.0000       4.734252       128.8255 
 2063   0.0000       4.738678       128.9460 
 2064   0.0000       4.739735       128.9748 
 2065   0.0000       4.744475       129.1037 
 2066   0.0000       4.748657       129.2175 
 2067   0.0000       4.749979       129.2535 
 2068   0.0000       4.752047       129.3098 
 2069   0.0000       4.755686       129.4088 
 2070   0.0000       4.757378       129.4548 
 2071   0.0000       4.758466       129.4844 
 2072   0.0000       4.760719       129.5457 
 2073   0.0000       4.762103       129.5834 
 2074   0.0000       4.765614       129.6789 
 2075   0.0000       4.768444       129.7560 
 2076   0.0000       4.773052       129.8813 
 2077   0.0000       4.778958       130.0421 
 2078   0.0000       4.781913       130.1225 
 2079   0.0000       4.783960       130.1782 
 2080   0.0000       4.786453       130.2460 
 2081   0.0000       4.787494       130.2743 
 2082   0.0000       4.788716       130.3076 
 2083   0.0000       4.792778       130.4181 
 2084   0.0000       4.795598       130.4949 
 2085   0.0000       4.798972       130.5867 
 2086   0.0000       4.799947       130.6132 
 2087   0.0000       4.803742       130.7165 
 2088   0.0000       4.807957       130.8312 
 2089   0.0000       4.808944       130.8580 
 2090   0.0000       4.810787       130.9082 
 2091   0.0000       4.813450       130.9806 
 2092   0.0000       4.815327       131.0317 
 2093   0.0000       4.825379       131.3052 
 2094   0.0000       4.827709       131.3686 
 2095   0.0000       4.830205       131.4366 
 2096   0.0000       4.831033       131.4591 
 2097   0.0000       4.833089       131.5150 
 2098   0.0000       4.834141       131.5437 
 2099   0.0000       4.836670       131.6125 
 2100   0.0000       4.838867       131.6723 
 2101   0.0000       4.841571       131.7459 
 2102   0.0000       4.842710       131.7768 
 2103   0.0000       4.842951       131.7834 
 2104   0.0000       4.850501       131.9889 
 2105   0.0000       4.855898       132.1357 
 2106   0.0000       4.856708       132.1577 
 2107   0.0000       4.857313       132.1742 
 2108   0.0000       4.859131       132.2237 
 2109   0.0000       4.862378       132.3120 
 2110   0.0000       4.864214       132.3620 
 2111   0.0000       4.869969       132.5186 
 2112   0.0000       4.872088       132.5762 
 2113   0.0000       4.874110       132.6313 
 2114   0.0000       4.878925       132.7623 
 2115   0.0000       4.884495       132.9139 
 2116   0.0000       4.886686       132.9735 
 2117   0.0000       4.890010       133.0639 
 2118   0.0000       4.892013       133.1184 
 2119   0.0000       4.892413       133.1293 
 2120   0.0000       4.894135       133.1762 
 2121   0.0000       4.902234       133.3966 
 2122   0.0000       4.904133       133.4483 
 2123   0.0000       4.907604       133.5427 
 2124   0.0000       4.908137       133.5572 
 2125   0.0000       4.908950       133.5793 
 2126   0.0000       4.920231       133.8863 
 2127   0.0000       4.922986       133.9613 
 2128   0.0000       4.926815       134.0655 
 2129   0.0000       4.930212       134.1579 
 2130   0.0000       4.931421       134.1908 
 2131   0.0000       4.938540       134.3845 
 2132   0.0000       4.939299       134.4052 
 2133   0.0000       4.939719       134.4166 
 2134   0.0000       4.942822       134.5010 
 2135   0.0000       4.945891       134.5845 
 2136   0.0000       4.951191       134.7288 
 2137   0.0000       4.953977       134.8046 
 2138   0.0000       4.957195       134.8921 
 2139   0.0000       4.959844       134.9642 
 2140   0.0000       4.961312       135.0042 
 2141   0.0000       4.966135       135.1354 
 2142   0.0000       4.968223       135.1922 
 2143   0.0000       4.973144       135.3261 
 2144   0.0000       4.976063       135.4056 
 2145   0.0000       4.980647       135.5303 
 2146   0.0000       4.986201       135.6814 
 2147   0.0000       4.988602       135.7468 
 2148   0.0000       4.989698       135.7766 
 2149   0.0000       4.991937       135.8375 
 2150   0.0000       4.996310       135.9565 
 2151   0.0000       4.999401       136.0406 
 2152   0.0000       5.006365       136.2301 
 2153   0.0000       5.011216       136.3621 
 2154   0.0000       5.013172       136.4154 
 2155   0.0000       5.018455       136.5591 
 2156   0.0000       5.020292       136.6091 
 2157   0.0000       5.025325       136.7461 
 2158   0.0000       5.028648       136.8365 
 2159   0.0000       5.032693       136.9465 
 2160   0.0000       5.033516       136.9689 
 2161   0.0000       5.036751       137.0570 
 2162   0.0000       5.041081       137.1748 
 2163   0.0000       5.043644       137.2445 
 2164   0.0000       5.048787       137.3845 
 2165   0.0000       5.051563       137.4600 
 2166   0.0000       5.055183       137.5585 
 2167   0.0000       5.059225       137.6685 
 2168   0.0000       5.061711       137.7362 
 2169   0.0000       5.063015       137.7716 
 2170   0.0000       5.067667       137.8982 
 2171   0.0000       5.068519       137.9214 
 2172   0.0000       5.072081       138.0183 
 2173   0.0000       5.076972       138.1514 
 2174   0.0000       5.080032       138.2347 
 2175   0.0000       5.082810       138.3103 
 2176   0.0000       5.084245       138.3493 
 2177   0.0000       5.088374       138.4617 
 2178   0.0000       5.090571       138.5215 
 2179   0.0000       5.093914       138.6124 
 2180   0.0000       5.097913       138.7213 
 2181   0.0000       5.100733       138.7980 
 2182   0.0000       5.107894       138.9929 
 2183   0.0000       5.112000       139.1046 
 2184   0.0000       5.113291       139.1397 
 2185   0.0000       5.126034       139.4865 
 2186   0.0000       5.129660       139.5851 
 2187   0.0000       5.132942       139.6745 
 2188   0.0000       5.145970       140.0289 
 2189   0.0000       5.148734       140.1042 
 2190   0.0000       5.155621       140.2916 
 2191   0.0000       5.163298       140.5005 
 2192   0.0000       5.167080       140.6034 
 2193   0.0000       5.173689       140.7832 
 2194   0.0000       5.180343       140.9643 
 2195   0.0000       5.191130       141.2578 
 2196   0.0000       5.194973       141.3624 
 2197   0.0000       5.197961       141.4437 
 2198   0.0000       5.203783       141.6021 
 2199   0.0000       5.207063       141.6914 
 2200   0.0000       5.212348       141.8352 
 2201   0.0000       5.216445       141.9467 
 2202   0.0000       5.225387       142.1900 
 2203   0.0000       5.234909       142.4491 
 2204   0.0000       5.235601       142.4680 
 2205   0.0000       5.240066       142.5894 
 2206   0.0000       5.245464       142.7363 
 2207   0.0000       5.246791       142.7724 
 2208   0.0000       5.255116       142.9990 
 2209   0.0000       5.259860       143.1281 
 2210   0.0000       5.262294       143.1943 
 2211   0.0000       5.274025       143.5135 
 2212   0.0000       5.280183       143.6811 
 2213   0.0000       5.287891       143.8908 
 2214   0.0000       5.288419       143.9052 
 2215   0.0000       5.290440       143.9602 
 2216   0.0000       5.298141       144.1698 
 2217   0.0000       5.302988       144.3017 
 2218   0.0000       5.304462       144.3418 
 2219   0.0000       5.311189       144.5248 
 2220   0.0000       5.316023       144.6563 
 2221   0.0000       5.321760       144.8124 
 2222   0.0000       5.325232       144.9069 
 2223   0.0000       5.329436       145.0213 
 2224   0.0000       5.334018       145.1460 
 2225   0.0000       5.338822       145.2767 
 2226   0.0000       5.346982       145.4988 
 2227   0.0000       5.357067       145.7732 
 2228   0.0000       5.362792       145.9290 
 2229   0.0000       5.367420       146.0549 
 2230   0.0000       5.375903       146.2857 
 2231   0.0000       5.387759       146.6084 
 2232   0.0000       5.404056       147.0518 
 2233   0.0000       5.417706       147.4233 
 2234   0.0000       5.426086       147.6513 
 2235   0.0000       5.428757       147.7240 
 2236   0.0000       5.430596       147.7740 
 2237   0.0000       5.443646       148.1291 
 2238   0.0000       5.445136       148.1697 
 2239   0.0000       5.463865       148.6793 
 2240   0.0000       5.474348       148.9646 
 2241   0.0000       5.484261       149.2343 
 2242   0.0000       5.520209       150.2125 
 2243   0.0000       5.528000       150.4245 
 2244   0.0000       5.529232       150.4580 
 2245   0.0000       5.545518       150.9012 
 2246   0.0000       5.558283       151.2486 
 2247   0.0000       5.562694       151.3686 
 2248   0.0000       5.564789       151.4256 
 2249   0.0000       5.575174       151.7082 
 2250   0.0000       5.580177       151.8443 
 2251   0.0000       5.596940       152.3005 
 2252   0.0000       5.602933       152.4636 
 2253   0.0000       5.604475       152.5055 
 2254   0.0000       5.610539       152.6705 
 2255   0.0000       5.616821       152.8415 
 2256   0.0000       5.621965       152.9814 
 2257   0.0000       5.641522       153.5136 
 2258   0.0000       5.646727       153.6553 
 2259   0.0000       5.651349       153.7810 
 2260   0.0000       5.659602       154.0056 
 2261   0.0000       5.677162       154.4834 
 2262   0.0000       5.687946       154.7769 
 2263   0.0000       5.704916       155.2386 
 2264   0.0000       5.706237       155.2746 
 2265   0.0000       5.709714       155.3692 
 2266   0.0000       5.719635       155.6392 
 2267   0.0000       5.722862       155.7270 
 2268   0.0000       5.730982       155.9479 
 2269   0.0000       5.738826       156.1614 
 2270   0.0000       5.742501       156.2614 
 2271   0.0000       5.745103       156.3322 
 2272   0.0000       5.755018       156.6020 
 2273   0.0000       5.759301       156.7185 
 2274   0.0000       5.767095       156.9306 
 2275   0.0000       5.773969       157.1177 
 2276   0.0000       5.783608       157.3800 
 2277   0.0000       5.787542       157.4870 
 2278   0.0000       5.796005       157.7173 
 2279   0.0000       5.799314       157.8074 
 2280   0.0000       5.804867       157.9585 
 2281   0.0000       5.817434       158.3004 
 2282   0.0000       5.824609       158.4957 
 2283   0.0000       5.830734       158.6623 
 2284   0.0000       5.833025       158.7247 
 2285   0.0000       5.849419       159.1708 
 2286   0.0000       5.854525       159.3097 
 2287   0.0000       5.861830       159.5085 
 2288   0.0000       5.888198       160.2260 
 2289   0.0000       5.898925       160.5179 
 2290   0.0000       5.916095       160.9851 
 2291   0.0000       5.926797       161.2763 
 2292   0.0000       5.927566       161.2973 
 2293   0.0000       5.933841       161.4680 
 2294   0.0000       5.938959       161.6073 
 2295   0.0000       5.946585       161.8148 
 2296   0.0000       5.951837       161.9577 
 2297   0.0000       5.955369       162.0538 
 2298   0.0000       5.963436       162.2733 
 2299   0.0000       5.965893       162.3402 
 2300   0.0000       5.969369       162.4348 
 2301   0.0000       5.976106       162.6181 
 2302   0.0000       5.980663       162.7421 
 2303   0.0000       5.984843       162.8559 
 2304   0.0000       5.989434       162.9808 
 2305   0.0000       5.990954       163.0221 
 2306   0.0000       5.993982       163.1045 
 2307   0.0000       5.994496       163.1185 
 2308   0.0000       5.997796       163.2083 
 2309   0.0000       6.002038       163.3238 
 2310   0.0000       6.008807       163.5079 
 2311   0.0000       6.012243       163.6014 
 2312   0.0000       6.015556       163.6916 
 2313   0.0000       6.017976       163.7575 
 2314   0.0000       6.018870       163.7818 
 2315   0.0000       6.019911       163.8101 
 2316   0.0000       6.021338       163.8489 
 2317   0.0000       6.023757       163.9148 
 2318   0.0000       6.024710       163.9407 
 2319   0.0000       6.029360       164.0672 
 2320   0.0000       6.035927       164.2459 
 2321   0.0000       6.036406       164.2590 
 2322   0.0000       6.041078       164.3861 
 2323   0.0000       6.043615       164.4551 
 2324   0.0000       6.046546       164.5349 
 2325   0.0000       6.050373       164.6390 
 2326   0.0000       6.058446       164.8587 
 2327   0.0000       6.063989       165.0095 
 2328   0.0000       6.066265       165.0715 
 2329   0.0000       6.072901       165.2520 
 2330   0.0000       6.075553       165.3242 
 2331   0.0000       6.081903       165.4970 
 2332   0.0000       6.089500       165.7037 
 2333   0.0000       6.090492       165.7307 
 2334   0.0000       6.101447       166.0288 
 2335   0.0000       6.109579       166.2501 
 2336   0.0000       6.112428       166.3276 
 2337   0.0000       6.116053       166.4263 
 2338   0.0000       6.117913       166.4769 
 2339   0.0000       6.122132       166.5917 
 2340   0.0000       6.131594       166.8492 
 2341   0.0000       6.134619       166.9315 
 2342   0.0000       6.140390       167.0885 
 2343   0.0000       6.144577       167.2025 
 2344   0.0000       6.150295       167.3580 
 2345   0.0000       6.153032       167.4325 
 2346   0.0000       6.158064       167.5694 
 2347   0.0000       6.164159       167.7353 
 2348   0.0000       6.170721       167.9138 
 2349   0.0000       6.173776       167.9970 
 2350   0.0000       6.178368       168.1219 
 2351   0.0000       6.184235       168.2816 
 2352   0.0000       6.187206       168.3624 
 2353   0.0000       6.189006       168.4114 
 2354   0.0000       6.198492       168.6695 
 2355   0.0000       6.203365       168.8022 
 2356   0.0000       6.210138       168.9864 
 2357   0.0000       6.212615       169.0538 
 2358   0.0000       6.218977       169.2270 
 2359   0.0000       6.220484       169.2680 
 2360   0.0000       6.227802       169.4671 
 2361   0.0000       6.236561       169.7054 
 2362   0.0000       6.237792       169.7390 
 2363   0.0000       6.242786       169.8748 
 2364   0.0000       6.244289       169.9157 
 2365   0.0000       6.248044       170.0179 
 2366   0.0000       6.256641       170.2519 
 2367   0.0000       6.267708       170.5530 
 2368   0.0000       6.273236       170.7034 
 2369   0.0000       6.283436       170.9810 
 2370   0.0000       6.292053       171.2155 
 2371   0.0000       6.293077       171.2433 
 2372   0.0000       6.298865       171.4008 
 2373   0.0000       6.300289       171.4396 
 2374   0.0000       6.316007       171.8673 
 2375   0.0000       6.325060       172.1136 
 2376   0.0000       6.326787       172.1606 
 2377   0.0000       6.343734       172.6218 
 2378   0.0000       6.348881       172.7618 
 2379   0.0000       6.352826       172.8692 
 2380   0.0000       6.360765       173.0852 
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 2383   0.0000       6.376012       173.5001 
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 2385   0.0000       6.384606       173.7340 
 2386   0.0000       6.388710       173.8456 
 2387   0.0000       6.392858       173.9585 
 2388   0.0000       6.403075       174.2365 
 2389   0.0000       6.414994       174.5609 
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 2391   0.0000       6.425878       174.8570 
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 2393   0.0000       6.441981       175.2952 
 2394   0.0000       6.456674       175.6950 
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 2398   0.0000       6.479449       176.3148 
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 2400   0.0000       6.489141       176.5785 
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 2403   0.0000       6.501642       176.9187 
 2404   0.0000       6.504571       176.9984 
 2405   0.0000       6.507090       177.0669 
 2406   0.0000       6.514198       177.2603 
 2407   0.0000       6.519851       177.4142 
 2408   0.0000       6.521523       177.4597 
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 2410   0.0000       6.527162       177.6131 
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 2414   0.0000       6.537927       177.9060 
 2415   0.0000       6.540119       177.9657 
 2416   0.0000       6.545350       178.1080 
 2417   0.0000       6.547847       178.1760 
 2418   0.0000       6.549294       178.2154 
 2419   0.0000       6.550456       178.2470 
 2420   0.0000       6.554336       178.3526 
 2421   0.0000       6.557386       178.4355 
 2422   0.0000       6.557845       178.4480 
 2423   0.0000       6.558726       178.4720 
 2424   0.0000       6.559609       178.4960 
 2425   0.0000       6.560991       178.5336 
 2426   0.0000       6.565931       178.6681 
 2427   0.0000       6.566866       178.6935 
 2428   0.0000       6.570352       178.7884 
 2429   0.0000       6.572376       178.8435 
 2430   0.0000       6.576013       178.9424 
 2431   0.0000       6.577050       178.9706 
 2432   0.0000       6.579317       179.0323 
 2433   0.0000       6.581293       179.0861 
 2434   0.0000       6.583352       179.1421 
 2435   0.0000       6.584540       179.1744 
 2436   0.0000       6.588007       179.2688 
 2437   0.0000       6.590876       179.3469 
 2438   0.0000       6.592718       179.3970 
 2439   0.0000       6.593743       179.4249 
 2440   0.0000       6.594242       179.4384 
 2441   0.0000       6.596050       179.4876 
 2442   0.0000       6.596842       179.5092 
 2443   0.0000       6.596877       179.5102 
 2444   0.0000       6.598981       179.5674 
 2445   0.0000       6.600410       179.6063 
 2446   0.0000       6.603070       179.6787 
 2447   0.0000       6.605995       179.7583 
 2448   0.0000       6.609615       179.8568 
 2449   0.0000       6.610793       179.8888 
 2450   0.0000       6.612479       179.9347 
 2451   0.0000       6.613098       179.9515 
 2452   0.0000       6.617263       180.0649 
 2453   0.0000       6.618339       180.0942 
 2454   0.0000       6.621681       180.1851 
 2455   0.0000       6.622728       180.2136 
 2456   0.0000       6.625521       180.2896 
 2457   0.0000       6.626557       180.3178 
 2458   0.0000       6.630456       180.4239 
 2459   0.0000       6.632111       180.4689 
 2460   0.0000       6.635105       180.5504 
 2461   0.0000       6.635926       180.5727 
 2462   0.0000       6.638782       180.6504 
 2463   0.0000       6.640386       180.6941 
 2464   0.0000       6.642394       180.7487 
 2465   0.0000       6.644707       180.8117 
 2466   0.0000       6.645604       180.8361 
 2467   0.0000       6.648262       180.9084 
 2468   0.0000       6.649010       180.9288 
 2469   0.0000       6.656329       181.1279 
 2470   0.0000       6.656918       181.1439 
 2471   0.0000       6.658209       181.1791 
 2472   0.0000       6.658645       181.1909 
 2473   0.0000       6.659442       181.2126 
 2474   0.0000       6.660637       181.2452 
 2475   0.0000       6.661270       181.2624 
 2476   0.0000       6.663868       181.3331 
 2477   0.0000       6.664905       181.3613 
 2478   0.0000       6.665765       181.3847 
 2479   0.0000       6.666532       181.4056 
 2480   0.0000       6.669704       181.4919 
 2481   0.0000       6.672795       181.5760 
 2482   0.0000       6.676797       181.6849 
 2483   0.0000       6.677692       181.7092 
 2484   0.0000       6.678269       181.7249 
 2485   0.0000       6.680845       181.7950 
 2486   0.0000       6.681629       181.8164 
 2487   0.0000       6.682815       181.8486 
 2488   0.0000       6.685248       181.9148 
 2489   0.0000       6.686937       181.9608 
 2490   0.0000       6.689451       182.0292 
 2491   0.0000       6.691659       182.0893 
 2492   0.0000       6.692656       182.1164 
 2493   0.0000       6.694233       182.1593 
 2494   0.0000       6.698523       182.2761 
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 2496   0.0000       6.706794       182.5011 
 2497   0.0000       6.707604       182.5232 
 2498   0.0000       6.708216       182.5398 
 2499   0.0000       6.711063       182.6173 
 2500   0.0000       6.714190       182.7024 
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 2506   0.0000       6.721889       182.9119 
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 2520   0.0000       6.748644       183.6399 
 2521   0.0000       6.749961       183.6758 
 2522   0.0000       6.752198       183.7366 
 2523   0.0000       6.755135       183.8166 
 2524   0.0000       6.758214       183.9004 
 2525   0.0000       6.759956       183.9478 
 2526   0.0000       6.764013       184.0581 
 2527   0.0000       6.766886       184.1363 
 2528   0.0000       6.770911       184.2459 
 2529   0.0000       6.774498       184.3435 
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 2535   0.0000       6.791562       184.8078 
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 2537   0.0000       6.796543       184.9434 
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 2546   0.0000       6.815427       185.4572 
 2547   0.0000       6.818947       185.5530 
 2548   0.0000       6.821804       185.6307 
 2549   0.0000       6.824383       185.7009 
 2550   0.0000       6.825525       185.7320 
 2551   0.0000       6.826574       185.7605 
 2552   0.0000       6.832004       185.9083 
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 2554   0.0000       6.837967       186.0706 
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 2719   0.0000       8.075421       219.7434 
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 2722   0.0000       8.117187       220.8799 
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 2735   0.0000       8.245705       224.3770 
 2736   0.0000       8.261700       224.8123 
 2737   0.0000       8.266322       224.9381 
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 2739   0.0000       8.311968       226.1802 
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 2742   0.0000       8.359157       227.4642 
 2743   0.0000       8.377287       227.9576 
 2744   0.0000       8.397135       228.4977 
 2745   0.0000       8.509190       231.5468 
 2746   0.0000      12.603031       342.9459 
 2747   0.0000      12.792202       348.0935 
 2748   0.0000      13.156953       358.0189 
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 2753   0.0000      13.421613       365.2206 
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 2755   0.0000      13.478030       366.7558 
 2756   0.0000      13.493128       367.1667 
 2757   0.0000      13.507096       367.5468 
 2758   0.0000      13.593614       369.9010 
 2759   0.0000      13.756408       374.3309 
 2760   0.0000      13.785725       375.1287 
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 2762   0.0000      13.904648       378.3647 
 2763   0.0000      13.973737       380.2447 
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 2765   0.0000      14.037845       381.9892 
 2766   0.0000      14.091014       383.4360 
 2767   0.0000      14.112399       384.0179 
 2768   0.0000      14.174418       385.7055 
 2769   0.0000      14.334603       390.0644 
 2770   0.0000      14.351796       390.5322 
 2771   0.0000      14.432486       392.7279 
 2772   0.0000      14.491380       394.3305 
 2773   0.0000      14.525025       395.2460 
 2774   0.0000      14.628782       398.0694 
 2775   0.0000      14.726123       400.7182 
 2776   0.0000      14.932845       406.3434 
 2777   0.0000      15.211472       413.9252 
 2778   0.0000      15.335145       417.2905 
 2779   0.0000      15.402051       419.1111 
 2780   0.0000      15.797830       429.8808 
 2781   0.0000      16.146204       439.3606 
 2782   0.0000      16.430699       447.1020 
 2783   0.0000      16.862715       458.8578 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.494985
   1 H :    0.172607
   2 H :    0.210281
   3 C :   -0.124074
   4 H :    0.145613
   5 H :    0.175905
   6 C :    0.108442
   7 H :    0.175798
   8 H :    0.212473
   9 C :   -0.515936
  10 H :    0.200267
  11 H :    0.236160
  12 O :   -0.461511
  13 H :    0.150635
  14 O :   -0.588002
  15 H :    0.320826
  16 O :   -0.524481
  17 H :    0.279321
  18 H :    0.256889
  19 O :   -0.577089
  20 H :    0.304758
  21 H :    0.274258
  22 O :   -0.470515
  23 H :    0.185827
  24 H :    0.271854
  25 O :   -0.614759
  26 H :    0.305528
  27 H :    0.275467
  28 O :   -0.575354
  29 H :    0.291366
  30 H :    0.228030
  31 O :   -0.677911
  32 H :    0.331112
  33 H :    0.311748
  34 O :   -0.512550
  35 H :    0.269459
  36 H :    0.279683
  37 O :   -0.571641
  38 H :    0.347536
  39 H :    0.246844
  40 O :   -0.534925
  41 H :    0.231348
  42 H :    0.344624
  43 O :   -0.470303
  44 H :    0.267209
  45 H :    0.215527
  46 O :   -0.500651
  47 H :    0.277084
  48 H :    0.255377
  49 O :   -0.639039
  50 H :    0.317570
  51 H :    0.316206
  52 O :   -0.640918
  53 H :    0.355851
  54 H :    0.337654
  55 O :   -0.638068
  56 H :    0.354940
  57 H :    0.281437
  58 O :   -0.587786
  59 H :    0.316295
  60 H :    0.330292
  61 O :   -0.501607
  62 H :    0.261779
  63 H :    0.242592
  64 O :   -0.657354
  65 H :    0.274831
  66 H :    0.362218
  67 O :   -0.649669
  68 H :    0.329524
  69 H :    0.291941
  70 O :   -0.685140
  71 H :    0.303152
  72 H :    0.335792
  73 O :   -0.692228
  74 H :    0.340030
  75 H :    0.349947
  76 O :   -0.556414
  77 H :    0.282352
  78 H :    0.286589
  79 O :   -0.686290
  80 H :    0.368543
  81 H :    0.314414
  82 O :   -0.597129
  83 H :    0.304937
  84 H :    0.315087
  85 O :   -0.559319
  86 H :    0.272992
  87 H :    0.284119
  88 O :   -0.666107
  89 H :    0.335109
  90 H :    0.320333
  91 O :   -0.496057
  92 H :    0.275947
  93 H :    0.229560
  94 O :   -0.609273
  95 H :    0.303376
  96 H :    0.316663
  97 O :   -0.595550
  98 H :    0.331751
  99 H :    0.253048
 100 O :   -0.545595
 101 H :    0.337468
 102 H :    0.229777
 103 O :   -0.469665
 104 H :    0.233341
 105 H :    0.235732
 106 O :   -0.562550
 107 H :    0.343027
 108 H :    0.216485
 109 O :   -0.606242
 110 H :    0.336820
 111 H :    0.267314
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.656843
   1 H :    0.168864
   2 H :    0.172952
   3 C :   -0.377098
   4 H :    0.152744
   5 H :    0.168612
   6 C :   -0.353791
   7 H :    0.166878
   8 H :    0.161594
   9 C :   -0.654698
  10 H :    0.178351
  11 H :    0.175854
  12 O :    0.330725
  13 H :   -0.037149
  14 O :    0.283192
  15 H :   -0.043751
  16 O :    0.262834
  17 H :   -0.141567
  18 H :   -0.080063
  19 O :    0.306783
  20 H :   -0.112909
  21 H :   -0.210255
  22 O :    0.253474
  23 H :   -0.131221
  24 H :   -0.087263
  25 O :    0.297955
  26 H :   -0.127587
  27 H :   -0.154676
  28 O :    0.229339
  29 H :   -0.109772
  30 H :   -0.156006
  31 O :    0.249726
  32 H :   -0.158568
  33 H :   -0.119154
  34 O :    0.278615
  35 H :   -0.070262
  36 H :   -0.091029
  37 O :    0.272571
  38 H :   -0.068979
  39 H :   -0.141616
  40 O :    0.300848
  41 H :   -0.132943
  42 H :   -0.065533
  43 O :    0.277506
  44 H :   -0.130360
  45 H :   -0.161149
  46 O :    0.297754
  47 H :   -0.091324
  48 H :   -0.097968
  49 O :    0.163328
  50 H :   -0.052846
  51 H :   -0.111585
  52 O :    0.208323
  53 H :   -0.051263
  54 H :   -0.045861
  55 O :    0.168963
  56 H :   -0.043808
  57 H :   -0.166688
  58 O :    0.213382
  59 H :   -0.022464
  60 H :   -0.017374
  61 O :    0.183434
  62 H :   -0.074061
  63 H :   -0.122519
  64 O :    0.224039
  65 H :   -0.115791
  66 H :   -0.182330
  67 O :    0.156438
  68 H :   -0.065813
  69 H :   -0.191134
  70 O :    0.132629
  71 H :   -0.183186
  72 H :   -0.078131
  73 O :    0.243236
  74 H :   -0.156710
  75 H :   -0.014872
  76 O :    0.217890
  77 H :   -0.078688
  78 H :   -0.174853
  79 O :    0.091840
  80 H :   -0.029137
  81 H :   -0.105660
  82 O :    0.178662
  83 H :   -0.085540
  84 H :   -0.074974
  85 O :    0.192033
  86 H :   -0.117386
  87 H :   -0.131105
  88 O :    0.226039
  89 H :   -0.158693
  90 H :   -0.109196
  91 O :    0.347703
  92 H :   -0.096545
  93 H :   -0.236514
  94 O :    0.198215
  95 H :   -0.213651
  96 H :   -0.063169
  97 O :    0.189455
  98 H :   -0.124168
  99 H :   -0.137316
 100 O :    0.279666
 101 H :   -0.105934
 102 H :   -0.103204
 103 O :    0.305533
 104 H :   -0.099518
 105 H :   -0.137257
 106 O :    0.212526
 107 H :   -0.038231
 108 H :   -0.198400
 109 O :    0.170240
 110 H :   -0.051557
 111 H :   -0.160082
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.581279  s :     2.581279
      pz      :     0.849239  p :     2.533392
      px      :     0.806461
      py      :     0.877693
      dz2     :     0.197769  d :     1.052193
      dxz     :     0.253688
      dyz     :     0.234372
      dx2y2   :     0.113986
      dxy     :     0.252379
      f0      :     0.074947  f :     0.489979
      f+1     :     0.087373
      f-1     :     0.061504
      f+2     :     0.089246
      f-2     :     0.083555
      f+3     :     0.049920
      f-3     :     0.043434
  1 H s       :     0.674755  s :     0.674755
      pz      :     0.037117  p :     0.132986
      px      :     0.052147
      py      :     0.043721
      dz2     :     0.002853  d :     0.023395
      dxz     :     0.005588
      dyz     :     0.003944
      dx2y2   :     0.006018
      dxy     :     0.004992
  2 H s       :     0.646796  s :     0.646796
      pz      :     0.049182  p :     0.151957
      px      :     0.044966
      py      :     0.057810
      dz2     :     0.004659  d :     0.028295
      dxz     :     0.004402
      dyz     :     0.006911
      dx2y2   :     0.004939
      dxy     :     0.007385
  3 C s       :     2.569425  s :     2.569425
      pz      :     0.876641  p :     2.609977
      px      :     0.867354
      py      :     0.865982
      dz2     :     0.170946  d :     0.850759
      dxz     :     0.191251
      dyz     :     0.201150
      dx2y2   :     0.083753
      dxy     :     0.203660
      f0      :     0.052439  f :     0.346936
      f+1     :     0.052643
      f-1     :     0.062264
      f+2     :     0.063830
      f-2     :     0.055674
      f+3     :     0.032535
      f-3     :     0.027551
  4 H s       :     0.660803  s :     0.660803
      pz      :     0.046140  p :     0.156612
      px      :     0.056133
      py      :     0.054340
      dz2     :     0.003926  d :     0.029841
      dxz     :     0.006178
      dyz     :     0.005240
      dx2y2   :     0.006944
      dxy     :     0.007553
  5 H s       :     0.644499  s :     0.644499
      pz      :     0.048410  p :     0.156394
      px      :     0.059104
      py      :     0.048879
      dz2     :     0.004428  d :     0.030495
      dxz     :     0.006421
      dyz     :     0.005054
      dx2y2   :     0.007061
      dxy     :     0.007531
  6 C s       :     2.576825  s :     2.576825
      pz      :     0.865500  p :     2.607026
      px      :     0.879340
      py      :     0.862186
      dz2     :     0.134937  d :     0.834921
      dxz     :     0.210764
      dyz     :     0.186060
      dx2y2   :     0.100992
      dxy     :     0.202168
      f0      :     0.040129  f :     0.335019
      f+1     :     0.060884
      f-1     :     0.046752
      f+2     :     0.059515
      f-2     :     0.053986
      f+3     :     0.035605
      f-3     :     0.038148
  7 H s       :     0.654762  s :     0.654762
      pz      :     0.054283  p :     0.149782
      px      :     0.050595
      py      :     0.044904
      dz2     :     0.006566  d :     0.028577
      dxz     :     0.006188
      dyz     :     0.006388
      dx2y2   :     0.004133
      dxy     :     0.005302
  8 H s       :     0.653162  s :     0.653162
      pz      :     0.046361  p :     0.155908
      px      :     0.047396
      py      :     0.062152
      dz2     :     0.004051  d :     0.029335
      dxz     :     0.004367
      dyz     :     0.007238
      dx2y2   :     0.006853
      dxy     :     0.006826
  9 C s       :     2.582985  s :     2.582985
      pz      :     0.824216  p :     2.509862
      px      :     0.864286
      py      :     0.821360
      dz2     :     0.207707  d :     1.062325
      dxz     :     0.271811
      dyz     :     0.241389
      dx2y2   :     0.123825
      dxy     :     0.217593
      f0      :     0.078576  f :     0.499526
      f+1     :     0.083807
      f-1     :     0.079078
      f+2     :     0.093131
      f-2     :     0.076438
      f+3     :     0.039782
      f-3     :     0.048715
 10 H s       :     0.668429  s :     0.668429
      pz      :     0.042990  p :     0.129897
      px      :     0.048694
      py      :     0.038213
      dz2     :     0.003838  d :     0.023323
      dxz     :     0.005194
      dyz     :     0.004974
      dx2y2   :     0.004304
      dxy     :     0.005012
 11 H s       :     0.655854  s :     0.655854
      pz      :     0.041931  p :     0.142056
      px      :     0.043987
      py      :     0.056139
      dz2     :     0.003393  d :     0.026236
      dxz     :     0.004439
      dyz     :     0.006823
      dx2y2   :     0.005542
      dxy     :     0.006039
 12 O s       :     3.096560  s :     3.096560
      pz      :     1.417113  p :     4.150422
      px      :     1.400940
      py      :     1.332369
      dz2     :     0.086693  d :     0.343415
      dxz     :     0.068820
      dyz     :     0.076602
      dx2y2   :     0.033700
      dxy     :     0.077600
      f0      :     0.014878  f :     0.078879
      f+1     :     0.011699
      f-1     :     0.014029
      f+2     :     0.013126
      f-2     :     0.014902
      f+3     :     0.006782
      f-3     :     0.003463
 13 H s       :     0.580227  s :     0.580227
      pz      :     0.100303  p :     0.354409
      px      :     0.125613
      py      :     0.128492
      dz2     :     0.011082  d :     0.102513
      dxz     :     0.015447
      dyz     :     0.020317
      dx2y2   :     0.032246
      dxy     :     0.023420
 14 O s       :     3.120764  s :     3.120764
      pz      :     1.379268  p :     4.202356
      px      :     1.409065
      py      :     1.414022
      dz2     :     0.052610  d :     0.321799
      dxz     :     0.067511
      dyz     :     0.075635
      dx2y2   :     0.049638
      dxy     :     0.076406
      f0      :     0.006156  f :     0.071889
      f+1     :     0.012460
      f-1     :     0.008013
      f+2     :     0.014692
      f-2     :     0.012696
      f+3     :     0.010595
      f-3     :     0.007277
 15 H s       :     0.555738  s :     0.555738
      pz      :     0.127866  p :     0.394233
      px      :     0.106312
      py      :     0.160055
      dz2     :     0.019495  d :     0.093780
      dxz     :     0.012864
      dyz     :     0.023150
      dx2y2   :     0.018959
      dxy     :     0.019312
 16 O s       :     3.179140  s :     3.179140
      pz      :     1.481942  p :     4.443194
      px      :     1.330199
      py      :     1.631053
      dz2     :     0.024847  d :     0.095574
      dxz     :     0.030918
      dyz     :     0.015102
      dx2y2   :     0.016940
      dxy     :     0.007768
      f0      :     0.002306  f :     0.019258
      f+1     :     0.006510
      f-1     :     0.002271
      f+2     :     0.001839
      f-2     :     0.002250
      f+3     :     0.002439
      f-3     :     0.001643
 17 H s       :     0.614949  s :     0.614949
      pz      :     0.195406  p :     0.425939
      px      :     0.111353
      py      :     0.119180
      dz2     :     0.030262  d :     0.100680
      dxz     :     0.021877
      dyz     :     0.025729
      dx2y2   :     0.011854
      dxy     :     0.010958
 18 H s       :     0.625685  s :     0.625685
      pz      :     0.093992  p :     0.359899
      px      :     0.156458
      py      :     0.109450
      dz2     :     0.008203  d :     0.094479
      dxz     :     0.027937
      dyz     :     0.003362
      dx2y2   :     0.025547
      dxy     :     0.029430
 19 O s       :     3.157471  s :     3.157471
      pz      :     1.502776  p :     4.409970
      px      :     1.350296
      py      :     1.556898
      dz2     :     0.022283  d :     0.105712
      dxz     :     0.036394
      dyz     :     0.013485
      dx2y2   :     0.015543
      dxy     :     0.018007
      f0      :     0.004688  f :     0.020063
      f+1     :     0.002779
      f-1     :     0.000567
      f+2     :     0.004297
      f-2     :     0.004382
      f+3     :     0.002138
      f-3     :     0.001211
 20 H s       :     0.602460  s :     0.602460
      pz      :     0.131264  p :     0.412681
      px      :     0.133815
      py      :     0.147602
      dz2     :     0.014207  d :     0.097768
      dxz     :     0.020339
      dyz     :     0.015592
      dx2y2   :     0.027519
      dxy     :     0.020111
 21 H s       :     0.615228  s :     0.615228
      pz      :     0.173347  p :     0.485785
      px      :     0.195246
      py      :     0.117192
      dz2     :     0.026139  d :     0.109242
      dxz     :     0.027541
      dyz     :     0.013837
      dx2y2   :     0.017086
      dxy     :     0.024639
 22 O s       :     3.195634  s :     3.195634
      pz      :     1.638026  p :     4.427953
      px      :     1.465203
      py      :     1.324724
      dz2     :     0.014465  d :     0.100783
      dxz     :     0.016979
      dyz     :     0.008611
      dx2y2   :     0.017001
      dxy     :     0.043727
      f0      :     0.002239  f :     0.022156
      f+1     :     0.000908
      f-1     :     0.001951
      f+2     :     0.000833
      f-2     :     0.003121
      f+3     :     0.007037
      f-3     :     0.006067
 23 H s       :     0.632157  s :     0.632157
      pz      :     0.124453  p :     0.395246
      px      :     0.157954
      py      :     0.112839
      dz2     :     0.013387  d :     0.103818
      dxz     :     0.021246
      dyz     :     0.015380
      dx2y2   :     0.029963
      dxy     :     0.023841
 24 H s       :     0.601650  s :     0.601650
      pz      :     0.113925  p :     0.392496
      px      :     0.138647
      py      :     0.139924
      dz2     :     0.010369  d :     0.093117
      dxz     :     0.010543
      dyz     :     0.021841
      dx2y2   :     0.023480
      dxy     :     0.026885
 25 O s       :     3.157093  s :     3.157093
      pz      :     1.547318  p :     4.390546
      px      :     1.538485
      py      :     1.304743
      dz2     :     0.018172  d :     0.130897
      dxz     :     0.015473
      dyz     :     0.034504
      dx2y2   :     0.041178
      dxy     :     0.021570
      f0      :     0.002637  f :     0.023508
      f+1     :     0.001817
      f-1     :     0.002759
      f+2     :     0.004790
      f-2     :     0.004219
      f+3     :     0.005978
      f-3     :     0.001308
 26 H s       :     0.600575  s :     0.600575
      pz      :     0.171443  p :     0.431105
      px      :     0.127608
      py      :     0.132054
      dz2     :     0.024835  d :     0.095907
      dxz     :     0.016304
      dyz     :     0.022188
      dx2y2   :     0.014713
      dxy     :     0.017868
 27 H s       :     0.613950  s :     0.613950
      pz      :     0.126467  p :     0.438326
      px      :     0.124009
      py      :     0.187851
      dz2     :     0.012308  d :     0.102400
      dxz     :     0.005866
      dyz     :     0.030996
      dx2y2   :     0.022808
      dxy     :     0.030421
 28 O s       :     3.185212  s :     3.185212
      pz      :     1.550296  p :     4.476500
      px      :     1.629087
      py      :     1.297117
      dz2     :     0.010359  d :     0.091710
      dxz     :     0.009130
      dyz     :     0.035752
      dx2y2   :     0.020374
      dxy     :     0.016095
      f0      :     0.001721  f :     0.017239
      f+1     :     0.000832
      f-1     :     0.003252
      f+2     :     0.004106
      f-2     :     0.003181
      f+3     :     0.003526
      f-3     :     0.000621
 29 H s       :     0.609318  s :     0.609318
      pz      :     0.114514  p :     0.408884
      px      :     0.117901
      py      :     0.176469
      dz2     :     0.009698  d :     0.091570
      dxz     :     0.005406
      dyz     :     0.027160
      dx2y2   :     0.021998
      dxy     :     0.027308
 30 H s       :     0.641811  s :     0.641811
      pz      :     0.158483  p :     0.406543
      px      :     0.127232
      py      :     0.120828
      dz2     :     0.027969  d :     0.107652
      dxz     :     0.017020
      dyz     :     0.025752
      dx2y2   :     0.015413
      dxy     :     0.021498
 31 O s       :     3.195567  s :     3.195567
      pz      :     1.575039  p :     4.433446
      px      :     1.474287
      py      :     1.384120
      dz2     :     0.021716  d :     0.101424
      dxz     :     0.005698
      dyz     :     0.021105
      dx2y2   :     0.021159
      dxy     :     0.031746
      f0      :     0.001771  f :     0.019838
      f+1     :     0.001973
      f-1     :     0.001859
      f+2     :     0.002459
      f-2     :     0.002004
      f+3     :     0.003823
      f-3     :     0.005948
 32 H s       :     0.602644  s :     0.602644
      pz      :     0.111065  p :     0.456410
      px      :     0.224078
      py      :     0.121267
      dz2     :     0.008795  d :     0.099514
      dxz     :     0.027061
      dyz     :     0.007393
      dx2y2   :     0.031952
      dxy     :     0.024313
 33 H s       :     0.604753  s :     0.604753
      pz      :     0.137780  p :     0.417159
      px      :     0.104322
      py      :     0.175057
      dz2     :     0.018367  d :     0.097242
      dxz     :     0.008560
      dyz     :     0.025308
      dx2y2   :     0.019104
      dxy     :     0.025903
 34 O s       :     3.177911  s :     3.177911
      pz      :     1.409367  p :     4.413307
      px      :     1.441472
      py      :     1.562469
      dz2     :     0.025022  d :     0.108446
      dxz     :     0.016647
      dyz     :     0.014379
      dx2y2   :     0.007472
      dxy     :     0.044925
      f0      :     0.003744  f :     0.021721
      f+1     :     0.002425
      f-1     :     0.004213
      f+2     :     0.000238
      f-2     :     0.004940
      f+3     :     0.001401
      f-3     :     0.004759
 35 H s       :     0.619773  s :     0.619773
      pz      :     0.154325  p :     0.355643
      px      :     0.089559
      py      :     0.111759
      dz2     :     0.032958  d :     0.094847
      dxz     :     0.022207
      dyz     :     0.027157
      dx2y2   :     0.005849
      dxy     :     0.006676
 36 H s       :     0.613756  s :     0.613756
      pz      :     0.086859  p :     0.382347
      px      :     0.159907
      py      :     0.135581
      dz2     :     0.013062  d :     0.094927
      dxz     :     0.017533
      dyz     :     0.009973
      dx2y2   :     0.028617
      dxy     :     0.025742
 37 O s       :     3.186718  s :     3.186718
      pz      :     1.518170  p :     4.421028
      px      :     1.361559
      py      :     1.541300
      dz2     :     0.012305  d :     0.100804
      dxz     :     0.032149
      dyz     :     0.014753
      dx2y2   :     0.006505
      dxy     :     0.035092
      f0      :     0.002560  f :     0.018879
      f+1     :     0.004356
      f-1     :     0.001374
      f+2     :     0.001537
      f-2     :     0.004421
      f+3     :     0.001615
      f-3     :     0.003016
 38 H s       :     0.585482  s :     0.585482
      pz      :     0.112170  p :     0.393343
      px      :     0.134126
      py      :     0.147046
      dz2     :     0.010136  d :     0.090154
      dxz     :     0.020716
      dyz     :     0.012943
      dx2y2   :     0.026743
      dxy     :     0.019617
 39 H s       :     0.635505  s :     0.635505
      pz      :     0.163340  p :     0.398988
      px      :     0.119315
      py      :     0.116333
      dz2     :     0.028845  d :     0.107122
      dxz     :     0.025261
      dyz     :     0.021303
      dx2y2   :     0.016734
      dxy     :     0.014979
 40 O s       :     3.175264  s :     3.175264
      pz      :     1.481718  p :     4.404185
      px      :     1.281801
      py      :     1.640667
      dz2     :     0.021456  d :     0.099662
      dxz     :     0.042199
      dyz     :     0.009861
      dx2y2   :     0.024505
      dxy     :     0.001642
      f0      :     0.005123  f :     0.020041
      f+1     :     0.004785
      f-1     :     0.000248
      f+2     :     0.007057
      f-2     :     0.000112
      f+3     :     0.001148
      f-3     :     0.001568
 41 H s       :     0.634026  s :     0.634026
      pz      :     0.142188  p :     0.394298
      px      :     0.133054
      py      :     0.119056
      dz2     :     0.019288  d :     0.104619
      dxz     :     0.029582
      dyz     :     0.012223
      dx2y2   :     0.017343
      dxy     :     0.026183
 42 H s       :     0.606489  s :     0.606489
      pz      :     0.134339  p :     0.361358
      px      :     0.118951
      py      :     0.108068
      dz2     :     0.019888  d :     0.097686
      dxz     :     0.027443
      dyz     :     0.013287
      dx2y2   :     0.015222
      dxy     :     0.021845
 43 O s       :     3.174377  s :     3.174377
      pz      :     1.507042  p :     4.463338
      px      :     1.501744
      py      :     1.454552
      dz2     :     0.001620  d :     0.068150
      dxz     :     0.019109
      dyz     :     0.015874
      dx2y2   :     0.025540
      dxy     :     0.006007
      f0      :     0.002462  f :     0.016628
      f+1     :     0.001034
      f-1     :     0.000667
      f+2     :     0.005909
      f-2     :     0.000800
      f+3     :     0.002482
      f-3     :     0.003274
 44 H s       :     0.631678  s :     0.631678
      pz      :     0.130890  p :     0.393420
      px      :     0.166837
      py      :     0.095693
      dz2     :     0.025274  d :     0.105262
      dxz     :     0.026198
      dyz     :     0.011495
      dx2y2   :     0.021540
      dxy     :     0.020755
 45 H s       :     0.637383  s :     0.637383
      pz      :     0.123872  p :     0.415889
      px      :     0.108848
      py      :     0.183168
      dz2     :     0.018741  d :     0.107877
      dxz     :     0.007157
      dyz     :     0.029130
      dx2y2   :     0.024211
      dxy     :     0.028639
 46 O s       :     3.188045  s :     3.188045
      pz      :     1.297221  p :     4.410080
      px      :     1.528085
      py      :     1.584775
      dz2     :     0.016932  d :     0.083894
      dxz     :     0.028886
      dyz     :     0.016816
      dx2y2   :     0.012449
      dxy     :     0.008811
      f0      :     0.003663  f :     0.020228
      f+1     :     0.004448
      f-1     :     0.002772
      f+2     :     0.001248
      f-2     :     0.005583
      f+3     :     0.001786
      f-3     :     0.000728
 47 H s       :     0.617260  s :     0.617260
      pz      :     0.143223  p :     0.373874
      px      :     0.116701
      py      :     0.113950
      dz2     :     0.027401  d :     0.100190
      dxz     :     0.031111
      dyz     :     0.030670
      dx2y2   :     0.006181
      dxy     :     0.004826
 48 H s       :     0.622688  s :     0.622688
      pz      :     0.100059  p :     0.374733
      px      :     0.129878
      py      :     0.144796
      dz2     :     0.021952  d :     0.100547
      dxz     :     0.017923
      dyz     :     0.018602
      dx2y2   :     0.023190
      dxy     :     0.018880
 49 O s       :     3.233010  s :     3.233010
      pz      :     1.664915  p :     4.517874
      px      :     1.570184
      py      :     1.282776
      dz2     :     0.009750  d :     0.069471
      dxz     :     0.004144
      dyz     :     0.012372
      dx2y2   :     0.009945
      dxy     :     0.033260
      f0      :     0.001681  f :     0.016317
      f+1     :     0.000975
      f-1     :     0.000613
      f+2     :     0.001423
      f-2     :     0.003810
      f+3     :     0.006333
      f-3     :     0.001482
 50 H s       :     0.609387  s :     0.609387
      pz      :     0.109854  p :     0.356961
      px      :     0.124771
      py      :     0.122335
      dz2     :     0.010583  d :     0.086499
      dxz     :     0.010041
      dyz     :     0.019743
      dx2y2   :     0.021340
      dxy     :     0.024791
 51 H s       :     0.627377  s :     0.627377
      pz      :     0.124614  p :     0.384501
      px      :     0.131778
      py      :     0.128110
      dz2     :     0.012789  d :     0.099707
      dxz     :     0.009814
      dyz     :     0.025631
      dx2y2   :     0.023639
      dxy     :     0.027833
 52 O s       :     3.216053  s :     3.216053
      pz      :     1.495993  p :     4.466429
      px      :     1.507399
      py      :     1.463036
      dz2     :     0.011094  d :     0.090087
      dxz     :     0.032694
      dyz     :     0.013811
      dx2y2   :     0.012358
      dxy     :     0.020129
      f0      :     0.002383  f :     0.019108
      f+1     :     0.003665
      f-1     :     0.002811
      f+2     :     0.002572
      f-2     :     0.003297
      f+3     :     0.003261
      f-3     :     0.001119
 53 H s       :     0.606243  s :     0.606243
      pz      :     0.153086  p :     0.351923
      px      :     0.110357
      py      :     0.088480
      dz2     :     0.028515  d :     0.093098
      dxz     :     0.023869
      dyz     :     0.019622
      dx2y2   :     0.011813
      dxy     :     0.009278
 54 H s       :     0.604637  s :     0.604637
      pz      :     0.097492  p :     0.348809
      px      :     0.107269
      py      :     0.144048
      dz2     :     0.008983  d :     0.092416
      dxz     :     0.010389
      dyz     :     0.021863
      dx2y2   :     0.028634
      dxy     :     0.022546
 55 O s       :     3.206773  s :     3.206773
      pz      :     1.661609  p :     4.543452
      px      :     1.279936
      py      :     1.601908
      dz2     :     0.009119  d :     0.065818
      dxz     :     0.011097
      dyz     :     0.003539
      dx2y2   :     0.012151
      dxy     :     0.029912
      f0      :     0.001640  f :     0.014993
      f+1     :     0.000818
      f-1     :     0.000824
      f+2     :     0.001761
      f-2     :     0.003373
      f+3     :     0.000522
      f-3     :     0.006054
 56 H s       :     0.609576  s :     0.609576
      pz      :     0.111925  p :     0.345373
      px      :     0.117307
      py      :     0.116142
      dz2     :     0.012344  d :     0.088859
      dxz     :     0.022649
      dyz     :     0.008814
      dx2y2   :     0.020514
      dxy     :     0.024538
 57 H s       :     0.633608  s :     0.633608
      pz      :     0.123107  p :     0.427262
      px      :     0.151141
      py      :     0.153014
      dz2     :     0.010722  d :     0.105818
      dxz     :     0.027720
      dyz     :     0.009932
      dx2y2   :     0.028283
      dxy     :     0.029161
 58 O s       :     3.226717  s :     3.226717
      pz      :     1.551816  p :     4.415333
      px      :     1.403221
      py      :     1.460296
      dz2     :     0.009169  d :     0.123589
      dxz     :     0.039609
      dyz     :     0.027354
      dx2y2   :     0.021640
      dxy     :     0.025817
      f0      :     0.002555  f :     0.020979
      f+1     :     0.001832
      f-1     :     0.001268
      f+2     :     0.003786
      f-2     :     0.003674
      f+3     :     0.005127
      f-3     :     0.002737
 59 H s       :     0.602126  s :     0.602126
      pz      :     0.104605  p :     0.332682
      px      :     0.146138
      py      :     0.081939
      dz2     :     0.016220  d :     0.087656
      dxz     :     0.024878
      dyz     :     0.006610
      dx2y2   :     0.019107
      dxy     :     0.020842
 60 H s       :     0.600990  s :     0.600990
      pz      :     0.094222  p :     0.329714
      px      :     0.079753
      py      :     0.155740
      dz2     :     0.012383  d :     0.086670
      dxz     :     0.005826
      dyz     :     0.023243
      dx2y2   :     0.024549
      dxy     :     0.020668
 61 O s       :     3.224085  s :     3.224085
      pz      :     1.474660  p :     4.487186
      px      :     1.625150
      py      :     1.387376
      dz2     :     0.018165  d :     0.085749
      dxz     :     0.014608
      dyz     :     0.015661
      dx2y2   :     0.015949
      dxy     :     0.021365
      f0      :     0.003425  f :     0.019546
      f+1     :     0.003471
      f-1     :     0.003997
      f+2     :     0.002910
      f-2     :     0.001384
      f+3     :     0.000960
      f-3     :     0.003399
 62 H s       :     0.612828  s :     0.612828
      pz      :     0.162843  p :     0.365291
      px      :     0.116473
      py      :     0.085976
      dz2     :     0.033839  d :     0.095941
      dxz     :     0.026721
      dyz     :     0.020635
      dx2y2   :     0.008272
      dxy     :     0.006474
 63 H s       :     0.609062  s :     0.609062
      pz      :     0.110113  p :     0.412729
      px      :     0.117114
      py      :     0.185502
      dz2     :     0.009110  d :     0.100728
      dxz     :     0.003672
      dyz     :     0.031675
      dx2y2   :     0.024856
      dxy     :     0.031415
 64 O s       :     3.196921  s :     3.196921
      pz      :     1.420009  p :     4.463559
      px      :     1.406271
      py      :     1.637279
      dz2     :     0.042438  d :     0.097697
      dxz     :     0.012747
      dyz     :     0.006258
      dx2y2   :     0.026099
      dxy     :     0.010155
      f0      :     0.006415  f :     0.017785
      f+1     :     0.005040
      f-1     :     0.000870
      f+2     :     0.000428
      f-2     :     0.000293
      f+3     :     0.002248
      f-3     :     0.002491
 65 H s       :     0.625684  s :     0.625684
      pz      :     0.180737  p :     0.387340
      px      :     0.090277
      py      :     0.116326
      dz2     :     0.036576  d :     0.102767
      dxz     :     0.027457
      dyz     :     0.034364
      dx2y2   :     0.002173
      dxy     :     0.002196
 66 H s       :     0.586510  s :     0.586510
      pz      :     0.088022  p :     0.500291
      px      :     0.294419
      py      :     0.117850
      dz2     :     0.009240  d :     0.095528
      dxz     :     0.025111
      dyz     :     0.002316
      dx2y2   :     0.028762
      dxy     :     0.030099
 67 O s       :     3.217083  s :     3.217083
      pz      :     1.487571  p :     4.539296
      px      :     1.400389
      py      :     1.651336
      dz2     :     0.025637  d :     0.070156
      dxz     :     0.011658
      dyz     :     0.010115
      dx2y2   :     0.016779
      dxy     :     0.005967
      f0      :     0.002485  f :     0.017027
      f+1     :     0.004005
      f-1     :     0.003625
      f+2     :     0.000697
      f-2     :     0.001811
      f+3     :     0.001416
      f-3     :     0.002989
 68 H s       :     0.612248  s :     0.612248
      pz      :     0.086084  p :     0.359096
      px      :     0.159678
      py      :     0.113334
      dz2     :     0.009577  d :     0.094469
      dxz     :     0.025459
      dyz     :     0.002752
      dx2y2   :     0.026713
      dxy     :     0.029967
 69 H s       :     0.615493  s :     0.615493
      pz      :     0.234113  p :     0.473324
      px      :     0.099729
      py      :     0.139483
      dz2     :     0.035790  d :     0.102316
      dxz     :     0.023257
      dyz     :     0.029759
      dx2y2   :     0.007387
      dxy     :     0.006123
 70 O s       :     3.229525  s :     3.229525
      pz      :     1.613761  p :     4.547158
      px      :     1.554144
      py      :     1.379253
      dz2     :     0.011328  d :     0.073881
      dxz     :     0.004123
      dyz     :     0.016429
      dx2y2   :     0.009472
      dxy     :     0.032529
      f0      :     0.000654  f :     0.016806
      f+1     :     0.001763
      f-1     :     0.002296
      f+2     :     0.001925
      f-2     :     0.003270
      f+3     :     0.002701
      f-3     :     0.004198
 71 H s       :     0.594662  s :     0.594662
      pz      :     0.106981  p :     0.491964
      px      :     0.225558
      py      :     0.159424
      dz2     :     0.008297  d :     0.096560
      dxz     :     0.018399
      dyz     :     0.014152
      dx2y2   :     0.031282
      dxy     :     0.024430
 72 H s       :     0.616244  s :     0.616244
      pz      :     0.133718  p :     0.366593
      px      :     0.108330
      py      :     0.124544
      dz2     :     0.022498  d :     0.095295
      dxz     :     0.012304
      dyz     :     0.022995
      dx2y2   :     0.015855
      dxy     :     0.021643
 73 O s       :     3.192680  s :     3.192680
      pz      :     1.497056  p :     4.419459
      px      :     1.332811
      py      :     1.589592
      dz2     :     0.031411  d :     0.122828
      dxz     :     0.039329
      dyz     :     0.006398
      dx2y2   :     0.030302
      dxy     :     0.015388
      f0      :     0.004022  f :     0.021797
      f+1     :     0.005449
      f-1     :     0.001019
      f+2     :     0.003798
      f-2     :     0.002160
      f+3     :     0.001780
      f-3     :     0.003569
 74 H s       :     0.601170  s :     0.601170
      pz      :     0.134333  p :     0.456071
      px      :     0.196278
      py      :     0.125460
      dz2     :     0.011596  d :     0.099469
      dxz     :     0.027859
      dyz     :     0.008596
      dx2y2   :     0.024647
      dxy     :     0.026771
 75 H s       :     0.594326  s :     0.594326
      pz      :     0.138637  p :     0.332800
      px      :     0.102188
      py      :     0.091976
      dz2     :     0.023505  d :     0.087746
      dxz     :     0.023800
      dyz     :     0.015003
      dx2y2   :     0.011081
      dxy     :     0.014358
 76 O s       :     3.210155  s :     3.210155
      pz      :     1.422048  p :     4.488491
      px      :     1.526356
      py      :     1.540086
      dz2     :     0.009620  d :     0.065963
      dxz     :     0.021275
      dyz     :     0.015324
      dx2y2   :     0.002249
      dxy     :     0.017495
      f0      :     0.002438  f :     0.017501
      f+1     :     0.003461
      f-1     :     0.001255
      f+2     :     0.001884
      f-2     :     0.004922
      f+3     :     0.000444
      f-3     :     0.003097
 77 H s       :     0.619830  s :     0.619830
      pz      :     0.095251  p :     0.363964
      px      :     0.150057
      py      :     0.118656
      dz2     :     0.016622  d :     0.094894
      dxz     :     0.018732
      dyz     :     0.011533
      dx2y2   :     0.025475
      dxy     :     0.022532
 78 H s       :     0.616150  s :     0.616150
      pz      :     0.176220  p :     0.454988
      px      :     0.143642
      py      :     0.135126
      dz2     :     0.031220  d :     0.103715
      dxz     :     0.026306
      dyz     :     0.022213
      dx2y2   :     0.011263
      dxy     :     0.012713
 79 O s       :     3.252108  s :     3.252108
      pz      :     1.466955  p :     4.574908
      px      :     1.524628
      py      :     1.583325
      dz2     :     0.005440  d :     0.063888
      dxz     :     0.018467
      dyz     :     0.020793
      dx2y2   :     0.011584
      dxy     :     0.007604
      f0      :     0.002295  f :     0.017256
      f+1     :     0.000536
      f-1     :     0.003136
      f+2     :     0.003814
      f-2     :     0.003651
      f+3     :     0.000930
      f-3     :     0.002893
 80 H s       :     0.601009  s :     0.601009
      pz      :     0.124388  p :     0.340743
      px      :     0.082089
      py      :     0.134266
      dz2     :     0.023857  d :     0.087385
      dxz     :     0.014272
      dyz     :     0.024844
      dx2y2   :     0.013113
      dxy     :     0.011299
 81 H s       :     0.619279  s :     0.619279
      pz      :     0.112379  p :     0.390936
      px      :     0.165016
      py      :     0.113541
      dz2     :     0.017815  d :     0.095446
      dxz     :     0.020619
      dyz     :     0.011366
      dx2y2   :     0.022430
      dxy     :     0.023216
 82 O s       :     3.238823  s :     3.238823
      pz      :     1.316532  p :     4.509392
      px      :     1.646060
      py      :     1.546800
      dz2     :     0.023739  d :     0.056127
      dxz     :     0.006166
      dyz     :     0.017076
      dx2y2   :     0.001858
      dxy     :     0.007288
      f0      :     0.005247  f :     0.016995
      f+1     :     0.001283
      f-1     :     0.003865
      f+2     :     0.001245
      f-2     :     0.003243
      f+3     :     0.001615
      f-3     :     0.000498
 83 H s       :     0.624355  s :     0.624355
      pz      :     0.151426  p :     0.366509
      px      :     0.108689
      py      :     0.106395
      dz2     :     0.028401  d :     0.094676
      dxz     :     0.030998
      dyz     :     0.030965
      dx2y2   :     0.002271
      dxy     :     0.002041
 84 H s       :     0.620210  s :     0.620210
      pz      :     0.086245  p :     0.361482
      px      :     0.123446
      py      :     0.151791
      dz2     :     0.017777  d :     0.093282
      dxz     :     0.011873
      dyz     :     0.018553
      dx2y2   :     0.023411
      dxy     :     0.021668
 85 O s       :     3.202455  s :     3.202455
      pz      :     1.457299  p :     4.511987
      px      :     1.560083
      py      :     1.494605
      dz2     :     0.018000  d :     0.076382
      dxz     :     0.022225
      dyz     :     0.010390
      dx2y2   :     0.010112
      dxy     :     0.015655
      f0      :     0.001626  f :     0.017143
      f+1     :     0.004121
      f-1     :     0.002946
      f+2     :     0.002898
      f-2     :     0.001332
      f+3     :     0.002902
      f-3     :     0.001318
 86 H s       :     0.629046  s :     0.629046
      pz      :     0.096564  p :     0.386057
      px      :     0.115029
      py      :     0.174465
      dz2     :     0.013415  d :     0.102283
      dxz     :     0.006551
      dyz     :     0.024498
      dx2y2   :     0.029432
      dxy     :     0.028387
 87 H s       :     0.611431  s :     0.611431
      pz      :     0.188119  p :     0.421993
      px      :     0.135163
      py      :     0.098711
      dz2     :     0.031940  d :     0.097681
      dxz     :     0.024800
      dyz     :     0.022946
      dx2y2   :     0.008016
      dxy     :     0.009979
 88 O s       :     3.187891  s :     3.187891
      pz      :     1.328796  p :     4.481154
      px      :     1.596842
      py      :     1.555516
      dz2     :     0.036001  d :     0.088850
      dxz     :     0.010222
      dyz     :     0.017731
      dx2y2   :     0.004713
      dxy     :     0.020183
      f0      :     0.004957  f :     0.016066
      f+1     :     0.001896
      f-1     :     0.002837
      f+2     :     0.000278
      f-2     :     0.003629
      f+3     :     0.001274
      f-3     :     0.001194
 89 H s       :     0.613694  s :     0.613694
      pz      :     0.227082  p :     0.445093
      px      :     0.110904
      py      :     0.107106
      dz2     :     0.030163  d :     0.099906
      dxz     :     0.032950
      dyz     :     0.034009
      dx2y2   :     0.001741
      dxy     :     0.001044
 90 H s       :     0.621939  s :     0.621939
      pz      :     0.098546  p :     0.385077
      px      :     0.137524
      py      :     0.149008
      dz2     :     0.021204  d :     0.102180
      dxz     :     0.016210
      dyz     :     0.018955
      dx2y2   :     0.025422
      dxy     :     0.020388
 91 O s       :     3.146292  s :     3.146292
      pz      :     1.599353  p :     4.384498
      px      :     1.374378
      py      :     1.410768
      dz2     :     0.015515  d :     0.102645
      dxz     :     0.014792
      dyz     :     0.012879
      dx2y2   :     0.048436
      dxy     :     0.011023
      f0      :     0.001463  f :     0.018861
      f+1     :     0.002390
      f-1     :     0.001459
      f+2     :     0.002591
      f-2     :     0.000715
      f+3     :     0.005586
      f-3     :     0.004656
 92 H s       :     0.615825  s :     0.615825
      pz      :     0.117629  p :     0.378220
      px      :     0.172554
      py      :     0.088038
      dz2     :     0.009672  d :     0.102500
      dxz     :     0.035268
      dyz     :     0.001506
      dx2y2   :     0.027351
      dxy     :     0.028702
 93 H s       :     0.622957  s :     0.622957
      pz      :     0.136312  p :     0.498220
      px      :     0.104568
      py      :     0.257341
      dz2     :     0.011422  d :     0.115337
      dxz     :     0.002201
      dyz     :     0.040276
      dx2y2   :     0.029695
      dxy     :     0.031744
 94 O s       :     3.189067  s :     3.189067
      pz      :     1.409295  p :     4.507257
      px      :     1.455129
      py      :     1.642834
      dz2     :     0.028318  d :     0.088631
      dxz     :     0.016626
      dyz     :     0.013073
      dx2y2   :     0.019466
      dxy     :     0.011148
      f0      :     0.004314  f :     0.016829
      f+1     :     0.001864
      f-1     :     0.003179
      f+2     :     0.001623
      f-2     :     0.001716
      f+3     :     0.002606
      f-3     :     0.001528
 95 H s       :     0.621182  s :     0.621182
      pz      :     0.104357  p :     0.483905
      px      :     0.249009
      py      :     0.130540
      dz2     :     0.014516  d :     0.108564
      dxz     :     0.027827
      dyz     :     0.004105
      dx2y2   :     0.026527
      dxy     :     0.035589
 96 H s       :     0.602025  s :     0.602025
      pz      :     0.186074  p :     0.373075
      px      :     0.074944
      py      :     0.112057
      dz2     :     0.030691  d :     0.088069
      dxz     :     0.022075
      dyz     :     0.028620
      dx2y2   :     0.003798
      dxy     :     0.002884
 97 O s       :     3.195321  s :     3.195321
      pz      :     1.289234  p :     4.528248
      px      :     1.636609
      py      :     1.602405
      dz2     :     0.028873  d :     0.072674
      dxz     :     0.016342
      dyz     :     0.019711
      dx2y2   :     0.004577
      dxy     :     0.003172
      f0      :     0.002010  f :     0.014302
      f+1     :     0.004571
      f-1     :     0.002570
      f+2     :     0.000764
      f-2     :     0.003635
      f+3     :     0.000601
      f-3     :     0.000151
 98 H s       :     0.610125  s :     0.610125
      pz      :     0.153612  p :     0.419577
      px      :     0.119002
      py      :     0.146964
      dz2     :     0.022548  d :     0.094466
      dxz     :     0.019661
      dyz     :     0.022557
      dx2y2   :     0.016077
      dxy     :     0.013624
 99 H s       :     0.648098  s :     0.648098
      pz      :     0.149968  p :     0.387861
      px      :     0.126129
      py      :     0.111764
      dz2     :     0.030047  d :     0.101357
      dxz     :     0.031682
      dyz     :     0.030690
      dx2y2   :     0.005122
      dxy     :     0.003817
100 O s       :     3.191931  s :     3.191931
      pz      :     1.470738  p :     4.406572
      px      :     1.324529
      py      :     1.611306
      dz2     :     0.027245  d :     0.101615
      dxz     :     0.021857
      dyz     :     0.017028
      dx2y2   :     0.028512
      dxy     :     0.006973
      f0      :     0.003893  f :     0.020216
      f+1     :     0.006325
      f-1     :     0.001315
      f+2     :     0.003709
      f-2     :     0.000666
      f+3     :     0.003191
      f-3     :     0.001116
101 H s       :     0.594837  s :     0.594837
      pz      :     0.222901  p :     0.417290
      px      :     0.089019
      py      :     0.105369
      dz2     :     0.033188  d :     0.093808
      dxz     :     0.021262
      dyz     :     0.025559
      dx2y2   :     0.006666
      dxy     :     0.007133
102 H s       :     0.620598  s :     0.620598
      pz      :     0.108391  p :     0.380049
      px      :     0.157981
      py      :     0.113677
      dz2     :     0.009509  d :     0.102557
      dxz     :     0.033657
      dyz     :     0.002581
      dx2y2   :     0.022614
      dxy     :     0.034197
103 O s       :     3.174525  s :     3.174525
      pz      :     1.428016  p :     4.412590
      px      :     1.450063
      py      :     1.534510
      dz2     :     0.022132  d :     0.086900
      dxz     :     0.020705
      dyz     :     0.012281
      dx2y2   :     0.003600
      dxy     :     0.028182
      f0      :     0.002535  f :     0.020451
      f+1     :     0.005682
      f-1     :     0.003746
      f+2     :     0.000697
      f-2     :     0.003057
      f+3     :     0.002638
      f-3     :     0.002097
104 H s       :     0.616225  s :     0.616225
      pz      :     0.170438  p :     0.384152
      px      :     0.107206
      py      :     0.106508
      dz2     :     0.034605  d :     0.099141
      dxz     :     0.023901
      dyz     :     0.026576
      dx2y2   :     0.005847
      dxy     :     0.008212
105 H s       :     0.631746  s :     0.631746
      pz      :     0.100027  p :     0.398473
      px      :     0.140707
      py      :     0.157740
      dz2     :     0.009013  d :     0.107039
      dxz     :     0.018074
      dyz     :     0.015635
      dx2y2   :     0.038319
      dxy     :     0.025998
106 O s       :     3.201894  s :     3.201894
      pz      :     1.464827  p :     4.502927
      px      :     1.642050
      py      :     1.396049
      dz2     :     0.019908  d :     0.065661
      dxz     :     0.005493
      dyz     :     0.014440
      dx2y2   :     0.019941
      dxy     :     0.005880
      f0      :     0.002077  f :     0.016992
      f+1     :     0.003138
      f-1     :     0.004759
      f+2     :     0.001177
      f-2     :     0.001238
      f+3     :     0.002338
      f-3     :     0.002264
107 H s       :     0.605091  s :     0.605091
      pz      :     0.154760  p :     0.343729
      px      :     0.112011
      py      :     0.076958
      dz2     :     0.031657  d :     0.089411
      dxz     :     0.025613
      dyz     :     0.019272
      dx2y2   :     0.007063
      dxy     :     0.005805
108 H s       :     0.638366  s :     0.638366
      pz      :     0.112862  p :     0.445982
      px      :     0.134241
      py      :     0.198880
      dz2     :     0.009105  d :     0.114052
      dxz     :     0.001381
      dyz     :     0.036059
      dx2y2   :     0.028046
      dxy     :     0.039461
109 O s       :     3.229678  s :     3.229678
      pz      :     1.426260  p :     4.517748
      px      :     1.407095
      py      :     1.684393
      dz2     :     0.033970  d :     0.066693
      dxz     :     0.008869
      dyz     :     0.002806
      dx2y2   :     0.018629
      dxy     :     0.002419
      f0      :     0.005620  f :     0.015640
      f+1     :     0.004987
      f-1     :     0.000332
      f+2     :     0.000159
      f-2     :     0.000207
      f+3     :     0.002944
      f-3     :     0.001391
110 H s       :     0.589290  s :     0.589290
      pz      :     0.221119  p :     0.383721
      px      :     0.069800
      py      :     0.092802
      dz2     :     0.031330  d :     0.078546
      dxz     :     0.018786
      dyz     :     0.024579
      dx2y2   :     0.001906
      dxy     :     0.001945
111 H s       :     0.643968  s :     0.643968
      pz      :     0.095885  p :     0.409181
      px      :     0.184079
      py      :     0.129216
      dz2     :     0.009574  d :     0.106933
      dxz     :     0.030291
      dyz     :     0.000862
      dx2y2   :     0.027803
      dxy     :     0.038403
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 
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174 Q 
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176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
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182 Q 
183 Q 
184 Q 
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186 Q 
187 Q 
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194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
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200 Q 
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216 Q 
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327 Q 
328 Q 
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342 Q 
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367 Q 
368 Q 
369 Q 
370 Q 
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372 Q 
373 Q 
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375 Q 
376 Q 
377 Q 
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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 
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395 Q 
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399 Q 
400 Q 
401 Q 
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403 Q 
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405 Q 
406 Q 
407 Q 
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410 Q 
411 Q 
412 Q 
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415 Q 
416 Q 
417 Q 
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419 Q 
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466 Q 
467 Q 
468 Q 
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510 Q 
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516 Q 
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522 Q 
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526 Q 
527 Q 
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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 
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545 Q 
546 Q 
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554 Q 
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556 Q 
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558 Q 
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560 Q 
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565 Q 
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570 Q 
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606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 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      6.4950     6.0000    -0.4950     3.4500     3.4500     0.0000
  1 H      0.8274     1.0000     0.1726     0.9568     0.9568    -0.0000
  2 H      0.7897     1.0000     0.2103     0.9578     0.9578     0.0000
  3 C      6.1241     6.0000    -0.1241     3.6111     3.6111    -0.0000
  4 H      0.8544     1.0000     0.1456     0.9863     0.9863    -0.0000
  5 H      0.8241     1.0000     0.1759     0.9760     0.9760    -0.0000
  6 C      5.8916     6.0000     0.1084     3.1467     3.1467    -0.0000
  7 H      0.8242     1.0000     0.1758     0.9590     0.9590    -0.0000
  8 H      0.7875     1.0000     0.2125     0.9521     0.9521    -0.0000
  9 C      6.5159     6.0000    -0.5159     3.5701     3.5701     0.0000
 10 H      0.7997     1.0000     0.2003     0.9625     0.9625     0.0000
 11 H      0.7638     1.0000     0.2362     0.9442     0.9442     0.0000
 12 O      8.4615     8.0000    -0.4615     1.8968     1.8968    -0.0000
 13 H      0.8494     1.0000     0.1506     1.0393     1.0393     0.0000
 14 O      8.5880     8.0000    -0.5880     1.9199     1.9199    -0.0000
 15 H      0.6792     1.0000     0.3208     0.8647     0.8647    -0.0000
 16 O      8.5245     8.0000    -0.5245     1.9709     1.9709    -0.0000
 17 H      0.7207     1.0000     0.2793     0.9611     0.9611    -0.0000
 18 H      0.7431     1.0000     0.2569     0.9789     0.9789     0.0000
 19 O      8.5771     8.0000    -0.5771     2.0361     2.0361    -0.0000
 20 H      0.6952     1.0000     0.3048     0.9250     0.9250    -0.0000
 21 H      0.7257     1.0000     0.2743     0.9351     0.9351     0.0000
 22 O      8.4705     8.0000    -0.4705     1.8807     1.8807    -0.0000
 23 H      0.8142     1.0000     0.1858     1.0097     1.0097     0.0000
 24 H      0.7281     1.0000     0.2719     0.9733     0.9733    -0.0000
 25 O      8.6148     8.0000    -0.6148     2.1252     2.1252     0.0000
 26 H      0.6945     1.0000     0.3055     0.9132     0.9132     0.0000
 27 H      0.7245     1.0000     0.2755     0.9227     0.9227     0.0000
 28 O      8.5754     8.0000    -0.5754     1.9930     1.9930    -0.0000
 29 H      0.7086     1.0000     0.2914     0.9600     0.9600     0.0000
 30 H      0.7720     1.0000     0.2280     0.9806     0.9806    -0.0000
 31 O      8.6779     8.0000    -0.6779     2.0823     2.0823    -0.0000
 32 H      0.6689     1.0000     0.3311     0.9035     0.9035    -0.0000
 33 H      0.6883     1.0000     0.3117     0.9204     0.9204     0.0000
 34 O      8.5125     8.0000    -0.5125     1.9433     1.9433    -0.0000
 35 H      0.7305     1.0000     0.2695     0.9577     0.9577    -0.0000
 36 H      0.7203     1.0000     0.2797     0.9343     0.9343    -0.0000
 37 O      8.5716     8.0000    -0.5716     1.9576     1.9576    -0.0000
 38 H      0.6525     1.0000     0.3475     0.8928     0.8928    -0.0000
 39 H      0.7532     1.0000     0.2468     0.9770     0.9770     0.0000
 40 O      8.5349     8.0000    -0.5349     1.9867     1.9867    -0.0000
 41 H      0.7687     1.0000     0.2313     0.9927     0.9927    -0.0000
 42 H      0.6554     1.0000     0.3446     0.9063     0.9063     0.0000
 43 O      8.4703     8.0000    -0.4703     1.9354     1.9354    -0.0000
 44 H      0.7328     1.0000     0.2672     0.9793     0.9793    -0.0000
 45 H      0.7845     1.0000     0.2155     1.0342     1.0342    -0.0000
 46 O      8.5007     8.0000    -0.5007     1.9413     1.9413     0.0000
 47 H      0.7229     1.0000     0.2771     0.9555     0.9555     0.0000
 48 H      0.7446     1.0000     0.2554     0.9704     0.9704     0.0000
 49 O      8.6390     8.0000    -0.6390     1.8423     1.8423    -0.0000
 50 H      0.6824     1.0000     0.3176     0.9421     0.9421    -0.0000
 51 H      0.6838     1.0000     0.3162     0.9399     0.9399     0.0000
 52 O      8.6409     8.0000    -0.6409     1.9581     1.9581     0.0000
 53 H      0.6441     1.0000     0.3559     0.8878     0.8878     0.0000
 54 H      0.6623     1.0000     0.3377     0.9245     0.9245     0.0000
 55 O      8.6381     8.0000    -0.6381     1.8546     1.8546     0.0000
 56 H      0.6451     1.0000     0.3549     0.9058     0.9058     0.0000
 57 H      0.7186     1.0000     0.2814     1.0165     1.0165     0.0000
 58 O      8.5878     8.0000    -0.5878     1.9481     1.9481    -0.0000
 59 H      0.6837     1.0000     0.3163     0.9241     0.9241    -0.0000
 60 H      0.6697     1.0000     0.3303     0.9156     0.9156    -0.0000
 61 O      8.5016     8.0000    -0.5016     1.8880     1.8880     0.0000
 62 H      0.7382     1.0000     0.2618     0.9822     0.9822     0.0000
 63 H      0.7574     1.0000     0.2426     1.0203     1.0203     0.0000
 64 O      8.6574     8.0000    -0.6574     1.8725     1.8725     0.0000
 65 H      0.7252     1.0000     0.2748     0.9619     0.9619     0.0000
 66 H      0.6378     1.0000     0.3622     0.8726     0.8726    -0.0000
 67 O      8.6497     8.0000    -0.6497     1.8326     1.8326    -0.0000
 68 H      0.6705     1.0000     0.3295     0.9419     0.9419    -0.0000
 69 H      0.7081     1.0000     0.2919     0.9991     0.9991    -0.0000
 70 O      8.6851     8.0000    -0.6851     1.7917     1.7917    -0.0000
 71 H      0.6968     1.0000     0.3032     0.9603     0.9603     0.0000
 72 H      0.6642     1.0000     0.3358     0.9268     0.9268     0.0000
 73 O      8.6922     8.0000    -0.6922     2.0729     2.0729    -0.0000
 74 H      0.6600     1.0000     0.3400     0.8887     0.8887    -0.0000
 75 H      0.6501     1.0000     0.3499     0.8904     0.8904     0.0000
 76 O      8.5564     8.0000    -0.5564     1.8819     1.8819    -0.0000
 77 H      0.7176     1.0000     0.2824     0.9613     0.9613     0.0000
 78 H      0.7134     1.0000     0.2866     0.9416     0.9416    -0.0000
 79 O      8.6863     8.0000    -0.6863     1.7821     1.7821    -0.0000
 80 H      0.6315     1.0000     0.3685     0.8962     0.8962    -0.0000
 81 H      0.6856     1.0000     0.3144     0.9472     0.9472    -0.0000
 82 O      8.5971     8.0000    -0.5971     1.8738     1.8738    -0.0000
 83 H      0.6951     1.0000     0.3049     0.9357     0.9357    -0.0000
 84 H      0.6849     1.0000     0.3151     0.8956     0.8956    -0.0000
 85 O      8.5593     8.0000    -0.5593     1.9290     1.9290    -0.0000
 86 H      0.7270     1.0000     0.2730     0.9834     0.9834    -0.0000
 87 H      0.7159     1.0000     0.2841     1.0015     1.0015     0.0000
 88 O      8.6661     8.0000    -0.6661     1.8552     1.8552    -0.0000
 89 H      0.6649     1.0000     0.3351     0.9056     0.9056     0.0000
 90 H      0.6797     1.0000     0.3203     0.9442     0.9442    -0.0000
 91 O      8.4961     8.0000    -0.4961     2.0262     2.0262     0.0000
 92 H      0.7241     1.0000     0.2759     0.9631     0.9631     0.0000
 93 H      0.7704     1.0000     0.2296     0.9484     0.9484     0.0000
 94 O      8.6093     8.0000    -0.6093     1.9477     1.9477     0.0000
 95 H      0.6966     1.0000     0.3034     0.9433     0.9433     0.0000
 96 H      0.6833     1.0000     0.3167     0.9386     0.9386    -0.0000
 97 O      8.5955     8.0000    -0.5955     1.8350     1.8350     0.0000
 98 H      0.6682     1.0000     0.3318     0.9344     0.9344     0.0000
 99 H      0.7470     1.0000     0.2530     0.9865     0.9865     0.0000
100 O      8.5456     8.0000    -0.5456     1.9979     1.9979     0.0000
101 H      0.6625     1.0000     0.3375     0.9215     0.9215    -0.0000
102 H      0.7702     1.0000     0.2298     0.9832     0.9832     0.0000
103 O      8.4697     8.0000    -0.4697     1.9260     1.9260    -0.0000
104 H      0.7667     1.0000     0.2333     0.9819     0.9819    -0.0000
105 H      0.7643     1.0000     0.2357     0.9756     0.9756     0.0000
106 O      8.5626     8.0000    -0.5626     1.8397     1.8397    -0.0000
107 H      0.6570     1.0000     0.3430     0.9106     0.9106     0.0000
108 H      0.7835     1.0000     0.2165     1.0189     1.0189    -0.0000
109 O      8.6062     8.0000    -0.6062     1.8601     1.8601     0.0000
110 H      0.6632     1.0000     0.3368     0.9254     0.9254     0.0000
111 H      0.7327     1.0000     0.2673     0.9549     0.9549    -0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0166 B(  0-C ,  2-H ) :   1.0259 B(  0-C ,  3-C ) :   0.5137 
B(  0-C ,  6-C ) :   0.1022 B(  0-C , 14-O ) :   0.8015 B(  3-C ,  4-H ) :   1.0329 
B(  3-C ,  5-H ) :   1.0256 B(  3-C ,  6-C ) :   0.8003 B(  3-C ,  9-C ) :   0.1348 
B(  6-C ,  7-H ) :   0.9715 B(  6-C ,  8-H ) :   0.9184 B(  6-C ,  9-C ) :   0.4716 
B(  6-C , 94-O ) :   0.1164 B(  9-C , 10-H ) :   1.0572 B(  9-C , 11-H ) :   1.0510 
B(  9-C , 12-O ) :   0.7910 B( 12-O , 13-H ) :   0.9711 B( 14-O , 15-H ) :   0.9217 
B( 14-O ,103-O ) :   0.1059 B( 16-O , 17-H ) :   0.9040 B( 16-O , 18-H ) :   0.9498 
B( 19-O , 20-H ) :   0.8888 B( 19-O , 21-H ) :   0.9268 B( 22-O , 23-H ) :   0.9726 
B( 22-O , 24-H ) :   0.9085 B( 25-O , 26-H ) :   0.9184 B( 25-O , 27-H ) :   0.9292 
B( 28-O , 29-H ) :   0.9021 B( 28-O , 30-H ) :   0.9541 B( 31-O , 32-H ) :   0.8924 
B( 31-O , 33-H ) :   0.9032 B( 34-O , 35-H ) :   0.9449 B( 34-O , 36-H ) :   0.9045 
B( 37-O , 38-H ) :   0.8624 B( 37-O , 39-H ) :   0.9771 B( 40-O , 41-H ) :   0.9301 
B( 40-O , 42-H ) :   0.9134 B( 43-O , 44-H ) :   0.9682 B( 43-O , 45-H ) :   0.9797 
B( 46-O , 47-H ) :   0.9449 B( 46-O , 48-H ) :   0.9597 B( 49-O , 50-H ) :   0.8789 
B( 49-O , 51-H ) :   0.9281 B( 52-O , 53-H ) :   0.8921 B( 52-O , 54-H ) :   0.9312 
B( 52-O , 73-O ) :   0.1417 B( 55-O , 56-H ) :   0.8929 B( 55-O , 57-H ) :   0.9468 
B( 58-O , 59-H ) :   0.9101 B( 58-O , 60-H ) :   0.9174 B( 61-O , 62-H ) :   0.9610 
B( 61-O , 63-H ) :   0.9315 B( 64-O , 65-H ) :   0.9483 B( 64-O , 66-H ) :   0.8203 
B( 67-O , 68-H ) :   0.9373 B( 67-O , 69-H ) :   0.9016 B( 70-O , 71-H ) :   0.8627 
B( 70-O , 72-H ) :   0.9186 B( 73-O , 74-H ) :   0.8826 B( 73-O , 75-H ) :   0.9058 
B( 76-O , 77-H ) :   0.9449 B( 76-O , 78-H ) :   0.8929 B( 79-O , 80-H ) :   0.8841 
B( 79-O , 81-H ) :   0.8944 B( 82-O , 83-H ) :   0.9254 B( 82-O , 84-H ) :   0.8913 
B( 85-O , 86-H ) :   0.9696 B( 85-O , 87-H ) :   0.9380 B( 88-O , 89-H ) :   0.8309 
B( 88-O , 90-H ) :   0.9425 B( 91-O , 92-H ) :   0.9567 B( 91-O , 93-H ) :   0.9578 
B( 94-O , 95-H ) :   0.9404 B( 94-O , 96-H ) :   0.8793 B( 97-O , 98-H ) :   0.8697 
B( 97-O , 99-H ) :   0.9603 B(100-O ,101-H ) :   0.8767 B(100-O ,102-H ) :   0.9756 
B(103-O ,104-H ) :   0.9541 B(103-O ,105-H ) :   0.9669 B(106-O ,107-H ) :   0.8933 
B(106-O ,108-H ) :   0.9654 B(109-O ,110-H ) :   0.8595 B(109-O ,111-H ) :   0.9441 


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

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

Total SCF time: 0 days 0 hours 11 min 32 sec 

Total time                  ....     692.021 sec
Sum of individual times     ....     671.989 sec  ( 97.1%)

Fock matrix formation       ....     599.415 sec  ( 86.6%)
  Split-RI-J                ....      47.455 sec  (  7.9% of F)
  Chain of spheres X        ....     512.090 sec  ( 85.4% of F)
  XC integration            ....      32.117 sec  (  5.4% of F)
    Basis function eval.    ....       5.688 sec  ( 17.7% of XC)
    Density eval.           ....      13.247 sec  ( 41.2% of XC)
    XC-Functional eval.     ....       0.300 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.673 sec  ( 23.9% of XC)
Diagonalization             ....      11.699 sec  (  1.7%)
Density matrix formation    ....       2.210 sec  (  0.3%)
Population analysis         ....       4.019 sec  (  0.6%)
Initial guess               ....       6.316 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.349 sec  (  1.8%)
SOSCF solution              ....      11.755 sec  (  1.7%)
Grid generation             ....      24.225 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1196.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2917.049224347898
-------------------------   --------------------



           ************************************************************
           *        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                  ...  613
Basis set dimensions             ... 2784
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 ( 24.9 sec)
RI-J gradient            (SHARK) ... done ( 11.2 sec)
COSX-gradient                    ... done (135.3 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :    0.039832944   -0.015909013   -0.000367255
   2   H   :   -0.030849028    0.002152507    0.006036445
   3   H   :   -0.005488253   -0.011113554   -0.009650267
   4   C   :   -0.016940057   -0.018385091    0.010912107
   5   H   :   -0.007879885    0.008076295    0.004789839
   6   H   :    0.003761846    0.010019504    0.007082004
   7   C   :    0.034762354    0.023447180   -0.011034879
   8   H   :   -0.008053738   -0.003371814   -0.010843500
   9   H   :   -0.013920781    0.001476237   -0.000577433
  10   C   :    0.025879642    0.014621055   -0.010694683
  11   H   :   -0.014059592    0.010592340    0.016007529
  12   H   :    0.000648870   -0.006201376   -0.015740604
  13   O   :   -0.002780056   -0.013728084    0.019968560
  14   H   :   -0.010403162   -0.010220741   -0.008465153
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 574   Q   :    0.206342275    0.076391762   -0.013694791
 575   Q   :    0.200781594   -0.040755563    0.185760519
 576   Q   :    0.032706543    0.026821986   -0.280678268
 577   Q   :   -0.223841133    0.013081929    0.110410700
 578   Q   :    0.039207493   -0.225080920   -0.128557888
 579   Q   :    0.121573211    0.028225646    0.240191197
 580   Q   :   -0.154378913    0.188690319   -0.109262553
 581   Q   :   -0.149415840    0.225222036    0.072094581
 582   Q   :   -0.061021452   -0.220199358   -0.099486469
 583   Q   :    0.204224963   -0.010389530    0.032788477
 584   Q   :   -0.076191569   -0.116439118    0.196362052
 585   Q   :    0.170845325    0.248893447   -0.020318505
 586   Q   :   -0.083577416   -0.136334973   -0.176046904
 587   Q   :    0.254714005   -0.053849468    0.196952499
 588   Q   :   -0.291244593   -0.138061693    0.066817705
 589   Q   :    0.039593313    0.195317552   -0.263420448
 590   Q   :   -0.268151714   -0.092346351    0.105780104
 591   Q   :    0.239167981   -0.116117553    0.049179907
 592   Q   :    0.019418128    0.201846659   -0.156709212
 593   Q   :    0.008619739   -0.144264091    0.303403105
 594   Q   :   -0.175981985   -0.118076015   -0.211578903
 595   Q   :    0.160949874    0.260269330   -0.084613905
 596   Q   :   -0.259700445   -0.124237193   -0.075584328
 597   Q   :    0.166536155   -0.078386078    0.198884519
 598   Q   :    0.092870933    0.201060144   -0.128729377
 599   Q   :    0.132938562    0.227833414   -0.055676887
 600   Q   :   -0.178395315   -0.150305661   -0.115789504
 601   Q   :    0.054603185   -0.080032674    0.177251443
 602   Q   :   -0.051870891    0.178524823    0.216773570
 603   Q   :    0.268397945    0.031467149   -0.093880184
 604   Q   :   -0.216867634   -0.206705089   -0.114917580
 605   Q   :    0.134654530   -0.035596867   -0.227793032
 606   Q   :   -0.068124597   -0.189660354    0.197908108
 607   Q   :   -0.076443288    0.217430810    0.034336756
 608   Q   :   -0.057412837   -0.217838671    0.147994797
 609   Q   :   -0.140857137    0.161908896   -0.123750912
 610   Q   :    0.201012652    0.052668439   -0.023793023
 611   Q   :    0.177605978    0.116580224   -0.175446166
 612   Q   :    0.111060702   -0.014853398    0.304665562
 613   Q   :   -0.294322807   -0.109372525   -0.120863080

Difference to translation invariance:
           :    0.0001246349    0.0001751631    0.0000741053

Difference to rotation invariance:
           :   -0.0029673589    0.0001762402    0.0003426811

Norm of the cartesian gradient     ...    6.2477599682
RMS gradient                       ...    0.1456912507
MAX gradient                       ...    0.3369780114

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

Total SCF gradient time            ...      214.165 sec

One electron gradient       ....      24.906 sec  ( 11.6%)
RI-J Coulomb gradient       ....      11.184 sec  (  5.2%)
COSX gradient               ....     135.311 sec  ( 63.2%)
XC gradient                 ....      15.788 sec  (  7.4%)

Maximum memory used throughout the entire SCFGRAD-calculation: 878.0 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                                         ... final092.orca.gbw
Electron density                                ... final092.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.909667, 20.091465 21.217606)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.30394       1.58602      -1.20897
Nuclear contribution   :     13.10565       2.11494       7.56922
                        -----------------------------------------
Total Dipole Moment    :     14.40959       3.70096       6.36025
                        -----------------------------------------
Magnitude (a.u.)       :     16.17980
Magnitude (Debye)      :     41.12579



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001796     0.001142     0.001066 
Rotational constants in MHz :    53.852088    34.248641    31.947059 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     6.259250    -6.897111   -13.230182 
x,y,z [Debye]:    15.909748   -17.531064   -33.628451 

 

Timings for individual modules:

Sum of individual times         ...      928.003 sec (=  15.467 min)
GTO integral calculation        ...       13.659 sec (=   0.228 min)   1.5 %
SCF iterations                  ...      696.131 sec (=  11.602 min)  75.0 %
SCF Gradient evaluation         ...      218.213 sec (=   3.637 min)  23.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 37 seconds 97 msec
