
                                 *****************
                                 * 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 = final066.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.58  11.98  9.93  #1
| 28>   H  9.09  12.59  10.74  #2
| 29>   H  8.84  11.22  9.61  #3
| 30>   C  10.93  11.37  10.24  #4
| 31>   H  11.4  11.09  9.26  #5
| 32>   H  11.66  12.04  10.74  #6
| 33>   C  10.79  10.09  11.09  #7
| 34>   H  10.14  9.29  10.72  #8
| 35>   H  10.31  10.43  12.03  #9
| 36>   C  12.12  9.45  11.32  #10
| 37>   H  12.96  10.16  11.35  #11
| 38>   H  12.38  8.81  10.49  #12
| 39>   O  12.27  8.65  12.52  #13
| 40>   H  12.51  9.28  13.2  #14
| 41>   O  9.74  12.88  8.83  #15
| 42>   H  8.83  13.15  8.59  #16
| 43>   O  14.06  9.23  8.59  #17
| 44>   H  14.37  8.47  8.16  #18
| 45>   H  14.72  9.28  9.29  #19
| 46>   O  13.13  10.91  14.5  #20
| 47>   H  13.49  10.16  15  #21
| 48>   H  13  11.56  15.23  #22
| 49>   O  6.42  13.55  11.01  #23
| 50>   H  6.61  12.62  10.79  #24
| 51>   H  7.22  13.97  11.35  #25
| 52>   O  10.45  11.08  14.84  #26
| 53>   H  10.31  11.85  14.26  #27
| 54>   H  11.4  10.82  14.69  #28
| 55>   O  9.34  6.7  9.61  #29
| 56>   H  9.01  6.98  10.46  #30
| 57>   H  9  7.32  8.98  #31
| 58>   O  13.16  6.01  13.21  #32
| 59>   H  13.49  5.58  12.43  #33
| 60>   H  12.74  6.77  12.81  #34
| 61>   O  6.36  5.64  9.66  #35
| 62>   H  6.68  4.96  10.22  #36
| 63>   H  7  6.41  9.58  #37
| 64>   O  8.8  9.45  15.98  #38
| 65>   H  9.42  10.03  15.52  #39
| 66>   H  9.34  8.75  16.37  #40
| 67>   O  4.14  14.81  9.93  #41
| 68>   H  4.62  15.66  10  #42
| 69>   H  4.66  14.18  10.51  #43
| 70>   O  13.13  7.91  15.82  #44
| 71>   H  12.31  7.66  16.27  #45
| 72>   H  13.03  7.41  15  #46
| 73>   O  10.95  5.68  7.68  #47
| 74>   H  10.43  5.75  8.46  #48
| 75>   H  10.37  5.4  6.95  #49
| 76>   O  15.11  4.92  15  #50
| 77>   H  14.54  5.21  14.28  #51
| 78>   H  15.37  5.76  15.42  #52
| 79>   O  15.92  11.58  8.49  #53
| 80>   H  16.71  11.97  8.9  #54
| 81>   H  15.52  11.05  9.17  #55
| 82>   O  13.42  4.02  11.03  #56
| 83>   H  14.3  4.03  10.59  #57
| 84>   H  13.51  3.27  11.6  #58
| 85>   O  11.57  13.9  7.33  #59
| 86>   H  11.26  13.4  8.06  #60
| 87>   H  12.37  14.34  7.68  #61
| 88>   O  3.93  11.09  12  #62
| 89>   H  3.61  12.02  11.98  #63
| 90>   H  4.88  11.3  11.97  #64
| 91>   O  15.4  9.99  10.88  #65
| 92>   H  15.09  10.44  11.67  #66
| 93>   H  16.27  9.64  11  #67
| 94>   O  8.53  6.9  12.24  #68
| 95>   H  8.34  5.91  12.38  #69
| 96>   H  9.28  7.11  12.78  #70
| 97>   O  14.75  12.37  13  #71
| 98>   H  14.45  12.94  12.27  #72
| 99>   H  13.99  11.9  13.47  #73
|100>   O  10.96  3.88  12.64  #74
|101>   H  11.46  3.08  12.82  #75
|102>   H  11.42  4.35  11.87  #76
|103>   O  8.58  8.43  7.62  #77
|104>   H  9.42  8.86  7.4  #78
|105>   H  7.97  8.33  6.87  #79
|106>   O  15.19  6.59  7.39  #80
|107>   H  16.14  6.49  7.65  #81
|108>   H  14.93  5.68  7.63  #82
|109>   O  11.21  8.81  7.59  #83
|110>   H  11.28  7.85  7.79  #84
|111>   H  11.97  9.23  7.99  #85
|112>   O  8.98  15.74  7.44  #86
|113>   H  8.7  16.37  6.82  #87
|114>   H  9.84  15.36  7.15  #88
|115>   O  6.79  10.72  11.09  #89
|116>   H  6.38  10.14  10.38  #90
|117>   H  7.3  10.17  11.71  #91
|118>   O  12.43  12.14  16.61  #92
|119>   H  13.07  12.09  17.3  #93
|120>   H  11.58  11.82  17.01  #94
|121>   O  7.44  13.36  7.14  #95
|122>   H  6.54  13.41  7.53  #96
|123>   H  7.61  14.3  7.11  #97
|124>   O  10.56  13.88  13.58  #98
|125>   H  10.55  14.14  12.65  #99
|126>   H  9.71  14.17  13.8  #100
|127>   O  10.64  15.08  11.05  #101
|128>   H  10.48  15.86  11.65  #102
|129>   H  10.46  15.46  10.18  #103
|130>   Q  0.6645  4.96$  6.66$  10.74$
|131>   Q  0.6645  3.46$  6.43$  11.07$
|132>   Q  -1.3290  4.2$  6.86$  11.04$
|133>   Q  0.6645  7.66$  8.33$  13.13$
|134>   Q  0.6645  7.91$  9.37$  14.17$
|135>   Q  -1.3290  7.74$  9.11$  13.42$
|136>   Q  0.6645  2.66$  13.91$  12.71$
|137>   Q  0.6645  1.95$  13.75$  11.38$
|138>   Q  -1.3290  2.46$  13.51$  12$
|139>   Q  0.6645  9.29$  2.11$  18.16$
|140>   Q  0.6645  10.25$  2.51$  19.31$
|141>   Q  -1.3290  9.65$  2.6$  18.72$
|142>   Q  0.6645  16.77$  5.93$  19.81$
|143>   Q  0.6645  17.58$  5.31$  20.82$
|144>   Q  -1.3290  17.21$  5.29$  20.12$
|145>   Q  0.6645  16.26$  17.99$  7.34$
|146>   Q  0.6645  16.15$  16.73$  8.39$
|147>   Q  -1.3290  15.84$  17.41$  7.84$
|148>   Q  0.6645  6.3$  12.35$  21.96$
|149>   Q  0.6645  7.49$  13.12$  21.5$
|150>   Q  -1.3290  6.72$  12.82$  21.43$
|151>   Q  0.6645  3.27$  12.79$  16.77$
|152>   Q  0.6645  4.4$  13.53$  17.52$
|153>   Q  -1.3290  3.96$  13.29$  16.84$
|154>   Q  0.6645  10.19$  6.3$  19.79$
|155>   Q  0.6645  8.73$  5.94$  19.45$
|156>   Q  -1.3290  9.47$  6.33$  19.35$
|157>   Q  0.6645  9.49$  12.98$  4.55$
|158>   Q  0.6645  10.44$  13.95$  4.21$
|159>   Q  -1.3290  9.82$  13.49$  4.03$
|160>   Q  0.6645  9.92$  17.54$  -0.47$
|161>   Q  0.6645  9.98$  16.78$  0.76$
|162>   Q  -1.3290  9.58$  17.15$  0.16$
|163>   Q  0.6645  2.03$  5.48$  14.67$
|164>   Q  0.6645  3.16$  6.14$  13.92$
|165>   Q  -1.3290  2.37$  6.06$  14.2$
|166>   Q  0.6645  1.75$  6.61$  7.49$
|167>   Q  0.6645  1.51$  7.98$  8.09$
|168>   Q  -1.3290  1.97$  7.39$  7.71$
|169>   Q  0.6645  4.8$  7.47$  3.14$
|170>   Q  0.6645  4.16$  8.25$  4.41$
|171>   Q  -1.3290  4.78$  7.99$  3.87$
|172>   Q  0.6645  6.54$  13.49$  16.88$
|173>   Q  0.6645  6.16$  14.75$  17.57$
|174>   Q  -1.3290  6.63$  14.1$  17.43$
|175>   Q  0.6645  9.36$  12.16$  18.25$
|176>   Q  0.6645  9.43$  10.86$  17.42$
|177>   Q  -1.3290  9.66$  11.4$  18.01$
|178>   Q  0.6645  14.86$  2.14$  16.9$
|179>   Q  0.6645  13.87$  3.4$  16.88$
|180>   Q  -1.3290  14.17$  2.6$  17.1$
|181>   Q  0.6645  6.68$  11.33$  20.04$
|182>   Q  0.6645  6.33$  9.83$  19.73$
|183>   Q  -1.3290  6.67$  10.61$  19.57$
|184>   Q  0.6645  13.57$  17.07$  8.35$
|185>   Q  0.6645  12.37$  16.66$  9.02$
|186>   Q  -1.3290  12.86$  16.66$  8.39$
|187>   Q  0.6645  6.42$  13.23$  2.12$
|188>   Q  0.6645  6.43$  11.69$  2.59$
|189>   Q  -1.3290  6.12$  12.41$  2.18$
|190>   Q  0.6645  12.15$  0.44$  11.28$
|191>   Q  0.6645  11.92$  0.56$  9.75$
|192>   Q  -1.3290  12.17$  0.2$  10.49$
|193>   Q  0.6645  18.18$  10.44$  4.82$
|194>   Q  0.6645  17.24$  10.36$  3.67$
|195>   Q  -1.3290  17.98$  10.5$  4.03$
|196>   Q  0.6645  4.94$  16.54$  17.25$
|197>   Q  0.6645  4.22$  16.73$  18.52$
|198>   Q  -1.3290  4.86$  16.47$  18.11$
|199>   Q  0.6645  4.44$  9.4$  16.29$
|200>   Q  0.6645  3.93$  8.91$  15.02$
|201>   Q  -1.3290  3.84$  9.07$  15.81$
|202>   Q  0.6645  11.9$  14.85$  14.13$
|203>   Q  0.6645  12.36$  16.27$  14.82$
|204>   Q  -1.3290  12.42$  15.44$  14.49$
|205>   Q  0.6645  16.47$  7.48$  16.95$
|206>   Q  0.6645  14.97$  7.83$  16.68$
|207>   Q  -1.3290  15.8$  7.61$  16.47$
|208>   Q  0.6645  5.16$  6.1$  13.11$
|209>   Q  0.6645  5.35$  4.59$  12.92$
|210>   Q  -1.3290  5.27$  5.31$  13.4$
|211>   Q  0.6645  17.36$  6.03$  4.05$
|212>   Q  0.6645  18.77$  6.06$  4.75$
|213>   Q  -1.3290  18$  5.78$  4.54$
|214>   Q  0.6645  14.14$  16.97$  3.03$
|215>   Q  0.6645  13.44$  15.61$  2.93$
|216>   Q  -1.3290  14.02$  16.17$  3.19$
|217>   Q  0.6645  8.89$  3.45$  9.83$
|218>   Q  0.6645  8.46$  2.03$  9.86$
|219>   Q  -1.3290  8.79$  2.68$  9.5$
|220>   Q  0.6645  10.36$  21.3$  9.22$
|221>   Q  0.6645  9.33$  20.11$  9.1$
|222>   Q  -1.3290  9.66$  20.81$  9.42$
|223>   Q  0.6645  17.43$  18.31$  11.88$
|224>   Q  0.6645  16.63$  19.54$  12.22$
|225>   Q  -1.3290  17.18$  19.12$  11.77$
|226>   Q  0.6645  3.13$  14.59$  4.78$
|227>   Q  0.6645  2.66$  14.88$  6.12$
|228>   Q  -1.3290  3.22$  14.8$  5.54$
|229>   Q  0.6645  13.22$  12.29$  19.61$
|230>   Q  0.6645  14.43$  12.73$  18.98$
|231>   Q  -1.3290  13.84$  12.2$  19.09$
|232>   Q  0.6645  1.13$  10.33$  9.11$
|233>   Q  0.6645  0.12$  11.11$  8.22$
|234>   Q  -1.3290  0.42$  10.47$  8.72$
|235>   Q  0.6645  14.1$  19.69$  3.14$
|236>   Q  0.6645  12.95$  19.27$  4.21$
|237>   Q  -1.3290  13.42$  19.23$  3.47$
|238>   Q  0.6645  7.8$  2.38$  7.86$
|239>   Q  0.6645  7.2$  1.61$  6.8$
|240>   Q  -1.3290  7.19$  2.21$  7.32$
|241>   Q  0.6645  7.5$  9.98$  3.72$
|242>   Q  0.6645  6.29$  9.22$  3.12$
|243>   Q  -1.3290  7.05$  9.59$  3.09$
|244>   Q  0.6645  18.76$  4.07$  9.83$
|245>   Q  0.6645  17.72$  3.44$  8.79$
|246>   Q  -1.3290  18.12$  4.05$  9.24$
|247>   Q  0.6645  4.4$  14.03$  8.28$
|248>   Q  0.6645  4.38$  13.78$  6.81$
|249>   Q  -1.3290  4.66$  13.63$  7.58$
|250>   Q  0.6645  14.73$  13.07$  8.31$
|251>   Q  0.6645  14.44$  14.47$  7.58$
|252>   Q  -1.3290  14.37$  13.85$  8.17$
|253>   Q  0.6645  12.73$  21.27$  5.62$
|254>   Q  0.6645  14.03$  20.38$  5.64$
|255>   Q  -1.3290  13.19$  20.53$  5.66$
|256>   Q  0.6645  7.2$  4.14$  16.16$
|257>   Q  0.6645  6.53$  4.84$  14.91$
|258>   Q  -1.3290  7.1$  4.75$  15.55$
|259>   Q  0.6645  10.2$  1.92$  15.55$
|260>   Q  0.6645  9.75$  3.42$  15.37$
|261>   Q  -1.3290  9.66$  2.58$  15.45$
|262>   Q  0.6645  21.65$  10.4$  12.28$
|263>   Q  0.6645  20.96$  10.92$  11.09$
|264>   Q  -1.3290  21.05$  10.86$  11.89$
|265>   Q  0.6645  6.2$  19.75$  9.3$
|266>   Q  0.6645  4.76$  19.85$  8.98$
|267>   Q  -1.3290  5.45$  20.13$  9.34$
|268>   Q  0.6645  1.25$  14.78$  9.32$
|269>   Q  0.6645  0.74$  13.45$  8.69$
|270>   Q  -1.3290  0.86$  14.03$  9.33$
|271>   Q  0.6645  2.53$  10.88$  13.37$
|272>   Q  0.6645  1.13$  11.48$  13.83$
|273>   Q  -1.3290  1.71$  10.9$  13.72$
|274>   Q  0.6645  15.88$  7.8$  2.46$
|275>   Q  0.6645  15.56$  6.58$  3.3$
|276>   Q  -1.3290  16.04$  7.11$  2.9$
|277>   Q  0.6645  9.87$  20.4$  14.75$
|278>   Q  0.6645  8.27$  20.48$  14.72$
|279>   Q  -1.3290  9.05$  20.44$  15.08$
|280>   Q  0.6645  4.14$  18.45$  4.68$
|281>   Q  0.6645  3.68$  19.95$  4.55$
|282>   Q  -1.3290  3.61$  19.11$  4.77$
|283>   Q  0.6645  6.58$  11.55$  15.59$
|284>   Q  0.6645  5.89$  12.56$  14.72$
|285>   Q  -1.3290  6.55$  12.16$  15.06$
|286>   Q  0.6645  13.43$  2.89$  4.48$
|287>   Q  0.6645  12.36$  3.74$  3.56$
|288>   Q  -1.3290  12.75$  3.42$  4.25$
|289>   Q  0.6645  10.19$  9.44$  4.67$
|290>   Q  0.6645  10.91$  10$  5.94$
|291>   Q  -1.3290  10.6$  10.01$  5.15$
|292>   Q  0.6645  3.94$  19.33$  12.09$
|293>   Q  0.6645  4.22$  18.12$  12.92$
|294>   Q  -1.3290  4.42$  18.86$  12.6$
|295>   Q  0.6645  18.27$  15.78$  8.65$
|296>   Q  0.6645  17.49$  15.96$  9.98$
|297>   Q  -1.3290  17.59$  15.72$  9.17$
|298>   Q  0.6645  15.61$  11.5$  4.22$
|299>   Q  0.6645  15.47$  11.01$  2.78$
|300>   Q  -1.3290  15.43$  10.95$  3.63$
|301>   Q  0.6645  10.13$  1.68$  8.45$
|302>   Q  0.6645  10.98$  1.24$  7.25$
|303>   Q  -1.3290  10.63$  1.15$  8.02$
|304>   Q  0.6645  0.17$  12.77$  6.28$
|305>   Q  0.6645  1.62$  12.06$  6.76$
|306>   Q  -1.3290  0.86$  12.53$  6.79$
|307>   Q  0.6645  5.17$  9.12$  13.48$
|308>   Q  0.6645  4.25$  8.25$  12.68$
|309>   Q  -1.3290  4.57$  8.55$  13.39$
|310>   Q  0.6645  15.64$  7.58$  20.34$
|311>   Q  0.6645  16.29$  7.84$  19.06$
|312>   Q  -1.3290  15.73$  7.47$  19.57$
|313>   Q  0.6645  12.09$  17.2$  6.56$
|314>   Q  0.6645  12.01$  16.68$  5.18$
|315>   Q  -1.3290  11.89$  17.24$  5.75$
|316>   Q  0.6645  9.21$  20.99$  11.48$
|317>   Q  0.6645  8.38$  20.32$  12.39$
|318>   Q  -1.3290  8.82$  20.93$  12.16$
|319>   Q  0.6645  6.3$  5.01$  3.7$
|320>   Q  0.6645  6.89$  3.59$  4.04$
|321>   Q  -1.3290  6.95$  4.41$  3.88$
|322>   Q  0.6645  5.36$  8.74$  8.72$
|323>   Q  0.6645  6.88$  8.76$  8.48$
|324>   Q  -1.3290  6.16$  8.67$  8.93$
|325>   Q  0.6645  17.87$  9.96$  20.06$
|326>   Q  0.6645  17.63$  10.24$  21.54$
|327>   Q  -1.3290  17.89$  9.8$  20.89$
|328>   Q  0.6645  15.45$  13.18$  5.85$
|329>   Q  0.6645  16.13$  12.22$  6.65$
|330>   Q  -1.3290  15.99$  12.58$  5.94$
|331>   Q  0.6645  19.9$  9.44$  15.48$
|332>   Q  0.6645  20.08$  10.51$  16.64$
|333>   Q  -1.3290  20.26$  10.11$  15.88$
|334>   Q  0.6645  7.81$  11.85$  5.76$
|335>   Q  0.6645  8.94$  10.9$  5.42$
|336>   Q  -1.3290  8.22$  11.36$  5.29$
|337>   Q  0.6645  11.91$  4.3$  16.19$
|338>   Q  0.6645  13.16$  5.22$  15.92$
|339>   Q  -1.3290  12.53$  4.85$  16.36$
|340>   Q  0.6645  9.5$  13.96$  20.91$
|341>   Q  0.6645  8.82$  14.97$  21.59$
|342>   Q  -1.3290  9.14$  14.25$  21.58$
|343>   Q  0.6645  17.99$  13.79$  9.48$
|344>   Q  0.6645  18.02$  12.57$  10.44$
|345>   Q  -1.3290  18.13$  13.01$  9.72$
|346>   Q  0.6645  2.97$  9.78$  5.98$
|347>   Q  0.6645  2.66$  8.27$  6.13$
|348>   Q  -1.3290  2.7$  9.01$  5.7$
|349>   Q  0.6645  17.42$  14.88$  3.88$
|350>   Q  0.6645  17.23$  14.07$  5.16$
|351>   Q  -1.3290  17.66$  14.54$  4.64$
|352>   Q  0.6645  12.76$  1.48$  13.77$
|353>   Q  0.6645  13.73$  0.92$  12.75$
|354>   Q  -1.3290  13.08$  1.37$  13.01$
|355>   Q  0.6645  9.76$  19.62$  4.67$
|356>   Q  0.6645  10.28$  18.59$  5.64$
|357>   Q  -1.3290  9.75$  19.19$  5.4$
|358>   Q  0.6645  8.52$  9.91$  20.31$
|359>   Q  0.6645  9.87$  9.09$  20.15$
|360>   Q  -1.3290  9.18$  9.39$  20.55$
|361>   Q  0.6645  7.27$  8.03$  1.5$
|362>   Q  0.6645  8.08$  7.77$  0.28$
|363>   Q  -1.3290  7.4$  7.78$  0.71$
|364>   Q  0.6645  11.25$  15.29$  2.04$
|365>   Q  0.6645  10.58$  16.36$  2.93$
|366>   Q  -1.3290  11.11$  16.06$  2.34$
|367>   Q  0.6645  4.45$  3.76$  10.75$
|368>   Q  0.6645  5.61$  2.74$  10.92$
|369>   Q  -1.3290  5.09$  3.41$  11.14$
|370>   Q  0.6645  17.77$  6.25$  6.5$
|371>   Q  0.6645  18.47$  5.74$  7.77$
|372>   Q  -1.3290  18.14$  6.33$  7.28$
|373>   Q  0.6645  7$  9.76$  16.6$
|374>   Q  0.6645  6$  10.39$  17.6$
|375>   Q  -1.3290  6.25$  10.05$  16.86$
|376>   Q  0.6645  12.22$  9.67$  19.7$
|377>   Q  0.6645  12.37$  8.22$  19.94$
|378>   Q  -1.3290  12.1$  8.97$  20.11$
|379>   Q  0.6645  15.77$  9.67$  0.83$
|380>   Q  0.6645  14.27$  9.23$  1.09$
|381>   Q  -1.3290  15.1$  9.13$  0.89$
|382>   Q  0.6645  3.38$  11.09$  2.81$
|383>   Q  0.6645  4.31$  11.09$  1.64$
|384>   Q  -1.3290  3.69$  10.81$  2.1$
|385>   Q  0.6645  12.02$  13.85$  16.72$
|386>   Q  0.6645  11.21$  15.08$  16.26$
|387>   Q  -1.3290  11.56$  14.59$  16.84$
|388>   Q  0.6645  6.23$  0.58$  9.85$
|389>   Q  0.6645  6.28$  0.9$  11.36$
|390>   Q  -1.3290  6.43$  1.05$  10.54$
|391>   Q  0.6645  8.43$  4.74$  5.22$
|392>   Q  0.6645  9.35$  5.88$  4.89$
|393>   Q  -1.3290  9.13$  5.17$  5.28$
|394>   Q  0.6645  6.07$  4.08$  6.46$
|395>   Q  0.6645  4.87$  4.85$  6.99$
|396>   Q  -1.3290  5.49$  4.65$  6.43$
|397>   Q  0.6645  3.24$  11.9$  5.43$
|398>   Q  0.6645  3.78$  11.97$  6.84$
|399>   Q  -1.3290  3.34$  11.64$  6.21$
|400>   Q  0.6645  14.03$  18.59$  14.99$
|401>   Q  0.6645  12.6$  18.87$  14.66$
|402>   Q  -1.3290  13.22$  18.49$  15.05$
|403>   Q  0.6645  6.5$  17.48$  5.3$
|404>   Q  0.6645  7.77$  18.22$  5.41$
|405>   Q  -1.3290  7.25$  17.62$  5.62$
|406>   Q  0.6645  14.46$  18.85$  8.28$
|407>   Q  0.6645  13.45$  19.74$  7.54$
|408>   Q  -1.3290  13.81$  19.39$  8.21$
|409>   Q  0.6645  20.36$  9.03$  8.64$
|410>   Q  0.6645  19.83$  7.62$  8.22$
|411>   Q  -1.3290  19.91$  8.29$  8.76$
|412>   Q  0.6645  2.51$  10.75$  16.15$
|413>   Q  0.6645  2.02$  11.01$  17.66$
|414>   Q  -1.3290  2.17$  11.19$  16.83$
|415>   Q  0.6645  14.15$  16.09$  13.5$
|416>   Q  0.6645  14.51$  16.1$  12.05$
|417>   Q  -1.3290  14.51$  16.39$  12.82$
|418>   Q  0.6645  15.75$  13.17$  14.32$
|419>   Q  0.6645  16.18$  14.32$  15.25$
|420>   Q  -1.3290  16.29$  13.62$  14.78$
|421>   Q  0.6645  6.82$  20.34$  3.3$
|422>   Q  0.6645  6.6$  21.62$  4.22$
|423>   Q  -1.3290  6.94$  20.85$  3.99$
|424>   Q  0.6645  3.22$  15.68$  2.54$
|425>   Q  0.6645  4.51$  14.73$  2.34$
|426>   Q  -1.3290  3.65$  14.95$  2.41$
|427>   Q  0.6645  20.44$  5.61$  11.14$
|428>   Q  0.6645  20.35$  4.29$  11.85$
|429>   Q  -1.3290  20.13$  4.85$  11.27$
|430>   Q  0.6645  6.53$  17.5$  9.21$
|431>   Q  0.6645  5.35$  17.93$  10.13$
|432>   Q  -1.3290  6.01$  17.48$  9.86$
|433>   Q  0.6645  8.97$  5.31$  15.16$
|434>   Q  0.6645  10.16$  5.08$  13.99$
|435>   Q  -1.3290  9.74$  5.34$  14.73$
|436>   Q  0.6645  12.71$  1.69$  16.26$
|437>   Q  0.6645  11.82$  0.35$  16.24$
|438>   Q  -1.3290  12.15$  1.1$  15.91$
|439>   Q  0.6645  13.78$  6.43$  19.39$
|440>   Q  0.6645  12.68$  6.03$  18.45$
|441>   Q  -1.3290  12.97$  6.3$  19.19$
|442>   Q  0.6645  5.14$  4.91$  18.21$
|443>   Q  0.6645  5.69$  5.73$  17.11$
|444>   Q  -1.3290  5.07$  5.42$  17.55$
|445>   Q  0.6645  5.3$  17.13$  14.26$
|446>   Q  0.6645  6.03$  17.11$  12.89$
|447>   Q  -1.3290  5.79$  16.78$  13.6$
|448>   Q  0.6645  12.33$  13.46$  4.23$
|449>   Q  0.6645  11.94$  14.07$  5.6$
|450>   Q  -1.3290  12.13$  14.08$  4.76$
|451>   Q  0.6645  2.4$  19.62$  8.01$
|452>   Q  0.6645  3.24$  19.38$  6.79$
|453>   Q  -1.3290  3.08$  19.36$  7.61$
|454>   Q  0.6645  7.98$  1.77$  14.13$
|455>   Q  0.6645  8.16$  1.01$  12.87$
|456>   Q  -1.3290  7.72$  1.47$  13.39$
|457>   Q  0.6645  15.31$  10.65$  19.27$
|458>   Q  0.6645  16.51$  10.95$  18.24$
|459>   Q  -1.3290  16.07$  10.56$  18.9$
|460>   Q  0.6645  16.73$  11.71$  12.39$
|461>   Q  0.6645  18.14$  12.23$  12.76$
|462>   Q  -1.3290  17.57$  11.85$  12.28$
|463>   Q  0.6645  18.21$  9.06$  11.35$
|464>   Q  0.6645  18.43$  8.43$  10.01$
|465>   Q  -1.3290  17.96$  8.62$  10.7$
|466>   Q  0.6645  20.1$  14.85$  11.74$
|467>   Q  0.6645  21.04$  14.68$  10.47$
|468>   Q  -1.3290  20.46$  15.07$  10.99$
|469>   Q  0.6645  8.92$  21.85$  7.54$
|470>   Q  0.6645  8.65$  20.92$  6.21$
|471>   Q  -1.3290  8.44$  21.42$  6.92$
|472>   Q  0.6645  6.39$  15.09$  1.17$
|473>   Q  0.6645  7.35$  15.39$  2.24$
|474>   Q  -1.3290  6.61$  15.14$  1.97$
|475>   Q  0.6645  5.75$  20.25$  13.53$
|476>   Q  0.6645  6.33$  21.52$  14.34$
|477>   Q  -1.3290  6.07$  20.7$  14.19$
|478>   Q  0.6645  15.58$  -0.12$  9.58$
|479>   Q  0.6645  14.11$  0.29$  10.02$
|480>   Q  -1.3290  14.97$  0.31$  9.99$
|481>   Q  0.6645  16.93$  10.14$  7.16$
|482>   Q  0.6645  16.9$  9.19$  6$
|483>   Q  -1.3290  17.26$  9.74$  6.5$
|484>   Q  0.6645  15.1$  14.69$  19.45$
|485>   Q  0.6645  15.32$  14.04$  17.99$
|486>   Q  -1.3290  15.45$  14.16$  18.86$
|487>   Q  0.6645  16.31$  3.33$  14.89$
|488>   Q  0.6645  17.28$  2.93$  16.18$
|489>   Q  -1.3290  16.78$  2.83$  15.46$
|490>   Q  0.6645  1.34$  8.93$  13.18$
|491>   Q  0.6645  0.72$  7.51$  13.53$
|492>   Q  -1.3290  0.83$  8.28$  13.13$
|493>   Q  0.6645  12.86$  3.78$  6.66$
|494>   Q  0.6645  12.67$  4.78$  7.77$
|495>   Q  -1.3290  13.1$  4.21$  7.32$
|496>   Q  0.6645  7.22$  17.9$  11.5$
|497>   Q  0.6645  8.42$  17.8$  12.45$
|498>   Q  -1.3290  7.82$  18.18$  12.04$
|499>   Q  0.6645  6.67$  6.5$  6.22$
|500>   Q  0.6645  6.32$  7.47$  5.07$
|501>   Q  -1.3290  6.79$  7.19$  5.68$
|502>   Q  0.6645  7.79$  14.01$  14.91$
|503>   Q  0.6645  7.21$  15.32$  14.24$
|504>   Q  -1.3290  7.82$  14.73$  14.45$
|505>   Q  0.6645  22.15$  7.85$  11.27$
|506>   Q  0.6645  21.01$  7.57$  10.26$
|507>   Q  -1.3290  21.69$  7.39$  10.73$
|508>   Q  0.6645  2.09$  17.2$  10.6$
|509>   Q  0.6645  2.96$  16.09$  11.12$
|510>   Q  -1.3290  2.62$  16.86$  11.13$
|511>   Q  0.6645  12.74$  16$  17.55$
|512>   Q  0.6645  13.53$  17.28$  17.15$
|513>   Q  -1.3290  12.95$  16.82$  17.58$
|514>   Q  0.6645  8.96$  16.04$  15.41$
|515>   Q  0.6645  9.53$  17.27$  16.2$
|516>   Q  -1.3290  9.5$  16.63$  15.64$
|517>   Q  0.6645  11.53$  11.87$  21.41$
|518>   Q  0.6645  10.74$  11.73$  19.94$
|519>   Q  -1.3290  11.3$  12.05$  20.54$
|520>   Q  0.6645  8.97$  19.43$  16.48$
|521>   Q  0.6645  8.26$  19.35$  17.85$
|522>   Q  -1.3290  8.9$  19.21$  17.32$
|523>   Q  0.6645  4.74$  15.03$  13.7$
|524>   Q  0.6645  4.21$  14.18$  15.01$
|525>   Q  -1.3290  4.31$  14.42$  14.14$
|526>   Q  0.6645  20.19$  12.07$  13.37$
|527>   Q  0.6645  19.48$  11.7$  14.59$
|528>   Q  -1.3290  19.75$  12.23$  14.04$
|529>   Q  0.6645  12.79$  14.75$  11.37$
|530>   Q  0.6645  13.63$  14.49$  10.19$
|531>   Q  -1.3290  13.5$  14.74$  10.96$
|532>   Q  0.6645  5.43$  17.89$  3.11$
|533>   Q  0.6645  5.13$  16.39$  3.42$
|534>   Q  -1.3290  5.27$  17.23$  3.59$
|535>   Q  0.6645  14.62$  3.12$  8.05$
|536>   Q  0.6645  15.28$  2.03$  9.09$
|537>   Q  -1.3290  15.25$  2.67$  8.46$
|538>   Q  0.6645  9.16$  4.15$  12.07$
|539>   Q  0.6645  7.87$  3.41$  12.22$
|540>   Q  -1.3290  8.35$  4.03$  11.94$
|541>   Q  0.6645  16.78$  6.46$  11.87$
|542>   Q  0.6645  17.65$  5.18$  11.92$
|543>   Q  -1.3290  17.1$  5.74$  12.19$
|544>   Q  0.6645  11.78$  11.15$  4.12$
|545>   Q  0.6645  13.22$  11.13$  3.91$
|546>   Q  -1.3290  12.48$  11.43$  3.81$
|547>   Q  0.6645  12.72$  18.98$  11.16$
|548>   Q  0.6645  13.64$  18.3$  12.31$
|549>   Q  -1.3290  13.1$  18.88$  11.94$
|550>   Q  0.6645  18.33$  8.76$  18.05$
|551>   Q  0.6645  18.61$  7.23$  18.14$
|552>   Q  -1.3290  18.12$  7.93$  18.05$
|553>   Q  0.6645  19.88$  11.09$  18.75$
|554>   Q  0.6645  20.43$  9.74$  18.68$
|555>   Q  -1.3290  19.85$  10.29$  18.53$
|556>   Q  0.6645  16.71$  12.31$  15.97$
|557>   Q  0.6645  16.65$  10.77$  15.91$
|558>   Q  -1.3290  16.73$  11.52$  16.29$
|559>   Q  0.6645  10.09$  7.84$  1.93$
|560>   Q  0.6645  10.41$  6.33$  1.71$
|561>   Q  -1.3290  9.96$  6.98$  1.98$
|562>   Q  0.6645  20.96$  4.5$  14.41$
|563>   Q  0.6645  20.09$  5.6$  15.16$
|564>   Q  -1.3290  20.81$  5.18$  14.89$
|565>   Q  0.6645  13.26$  12.93$  0.7$
|566>   Q  0.6645  14.49$  13.9$  0.19$
|567>   Q  -1.3290  14.05$  13.17$  0.34$
|568>   Q  0.6645  8.43$  14.15$  18.19$
|569>   Q  0.6645  9.87$  14.42$  18.19$
|570>   Q  -1.3290  9.18$  14.15$  18.53$
|571>   Q  0.6645  2.84$  13.22$  3.35$
|572>   Q  0.6645  1.55$  12.43$  3.69$
|573>   Q  -1.3290  2.38$  12.66$  3.76$
|574>   Q  0.6645  14.16$  15.19$  16.14$
|575>   Q  0.6645  15.31$  15.7$  17.12$
|576>   Q  -1.3290  14.87$  15.12$  16.62$
|577>   Q  0.6645  17.66$  5.46$  14.43$
|578>   Q  0.6645  17.57$  6.4$  15.63$
|579>   Q  -1.3290  17.96$  5.95$  15.05$
|580>   Q  0.6645  12.85$  4.74$  20.34$
|581>   Q  0.6645  13.96$  3.78$  20.56$
|582>   Q  -1.3290  13.2$  4.11$  20.71$
|583>   Q  0.6645  9.12$  15.26$  3.55$
|584>   Q  0.6645  8.13$  16.37$  3.85$
|585>   Q  -1.3290  8.72$  15.99$  3.4$
|586>   Q  0.6645  11.52$  15.51$  19.33$
|587>   Q  0.6645  12.03$  14.29$  20.2$
|588>   Q  -1.3290  11.95$  15.12$  19.97$
|589>   Q  0.6645  12.27$  8.8$  0.22$
|590>   Q  0.6645  11.7$  9.58$  1.37$
|591>   Q  -1.3290  12.27$  9.11$  0.99$
|592>   Q  0.6645  8.72$  7.92$  4.84$
|593>   Q  0.6645  9.52$  7.37$  3.76$
|594>   Q  -1.3290  9.38$  7.8$  4.43$
|595>   Q  0.6645  11.93$  19.09$  8.97$
|596>   Q  0.6645  10.67$  19.15$  9.95$
|597>   Q  -1.3290  11.3$  18.82$  9.5$
|598>   Q  0.6645  9.55$  10.03$  0.64$
|599>   Q  0.6645  8.86$  9.76$  1.87$
|600>   Q  -1.3290  9.51$  9.94$  1.45$
|601>   Q  0.6645  18.93$  10.65$  7.3$
|602>   Q  0.6645  19.37$  11.64$  8.37$
|603>   Q  -1.3290  19.42$  11.25$  7.63$
|604>   Q  0.6645  5.11$  5.14$  8.78$
|605>   Q  0.6645  3.56$  5.22$  8.94$
|606>   Q  -1.3290  4.25$  4.9$  8.56$
|607>   Q  0.6645  17.24$  9.69$  14.29$
|608>   Q  0.6645  16.33$  9.07$  15.38$
|609>   Q  -1.3290  16.51$  9.53$  14.69$
|610>   Q  0.6645  18.39$  8$  13.49$
|611>   Q  0.6645  19.67$  8.85$  13.32$
|612>   Q  -1.3290  18.88$  8.69$  13.56$
|613>   Q  0.6645  4.1$  18.08$  16.16$
|614>   Q  0.6645  3.14$  17.2$  15.42$
|615>   Q  -1.3290  3.87$  17.36$  15.79$
|616>   Q  0.6645  10.66$  13.36$  0.98$
|617>   Q  0.6645  11.2$  12.89$  2.21$
|618>   Q  -1.3290  11.28$  13.2$  1.47$
|619>   Q  0.6645  10.73$  0.8$  4.87$
|620>   Q  0.6645  11.66$  2.12$  5.08$
|621>   Q  -1.3290  11.29$  1.36$  5.27$
|622>   Q  0.6645  18.05$  2.29$  6.1$
|623>   Q  0.6645  16.89$  2.3$  7.1$
|624>   Q  -1.3290  17.71$  2.29$  6.86$
|625>   Q  0.6645  10.24$  17.02$  13.77$
|626>   Q  0.6645  11.2$  17.81$  12.84$
|627>   Q  -1.3290  10.52$  17.32$  13.02$
|628>   Q  0.6645  11.81$  20.02$  13.05$
|629>   Q  0.6645  11.94$  21.12$  14.23$
|630>   Q  -1.3290  11.65$  20.41$  13.83$
|631>   Q  0.6645  14.73$  6.23$  5.57$
|632>   Q  0.6645  14.14$  5$  4.76$
|633>   Q  -1.3290  14.59$  5.73$  4.89$
|634>   Q  0.6645  14.44$  15.48$  5.3$
|635>   Q  0.6645  15.39$  16.02$  6.4$
|636>   Q  -1.3290  14.93$  15.42$  5.99$
|637>   Q  0.6645  3.42$  8.74$  10.03$
|638>   Q  0.6645  3.05$  10.18$  10.41$
|639>   Q  -1.3290  2.99$  9.46$  9.96$
|640>   Q  0.6645  2.06$  17.3$  8.05$
|641>   Q  0.6645  1.08$  16.2$  7.81$
|642>   Q  -1.3290  1.53$  16.72$  8.29$
|643>   Q  0.6645  7.6$  18.47$  7.77$
|644>   Q  0.6645  7.78$  19.91$  7.74$
|645>   Q  -1.3290  7.7$  19.16$  8.12$
|646>   Q  0.6645  16.52$  16.38$  12.69$
|647>   Q  0.6645  18.08$  16.07$  12.87$
|648>   Q  -1.3290  17.38$  16.51$  12.63$
|649>   Q  0.6645  19.47$  14.29$  14.02$
|650>   Q  0.6645  20.42$  15.53$  14.27$
|651>   Q  -1.3290  19.76$  15.1$  13.96$
|652>   Q  0.6645  10.29$  6.94$  17.77$
|653>   Q  0.6645  10.75$  6.57$  16.3$
|654>   Q  -1.3290  10.59$  7.08$  16.94$
|655> *
|656> 
|657>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.580000   11.980000    9.930000
  H      9.090000   12.590000   10.740000
  H      8.840000   11.220000    9.610000
  C     10.930000   11.370000   10.240000
  H     11.400000   11.090000    9.260000
  H     11.660000   12.040000   10.740000
  C     10.790000   10.090000   11.090000
  H     10.140000    9.290000   10.720000
  H     10.310000   10.430000   12.030000
  C     12.120000    9.450000   11.320000
  H     12.960000   10.160000   11.350000
  H     12.380000    8.810000   10.490000
  O     12.270000    8.650000   12.520000
  H     12.510000    9.280000   13.200000
  O      9.740000   12.880000    8.830000
  H      8.830000   13.150000    8.590000
  O     14.060000    9.230000    8.590000
  H     14.370000    8.470000    8.160000
  H     14.720000    9.280000    9.290000
  O     13.130000   10.910000   14.500000
  H     13.490000   10.160000   15.000000
  H     13.000000   11.560000   15.230000
  O      6.420000   13.550000   11.010000
  H      6.610000   12.620000   10.790000
  H      7.220000   13.970000   11.350000
  O     10.450000   11.080000   14.840000
  H     10.310000   11.850000   14.260000
  H     11.400000   10.820000   14.690000
  O      9.340000    6.700000    9.610000
  H      9.010000    6.980000   10.460000
  H      9.000000    7.320000    8.980000
  O     13.160000    6.010000   13.210000
  H     13.490000    5.580000   12.430000
  H     12.740000    6.770000   12.810000
  O      6.360000    5.640000    9.660000
  H      6.680000    4.960000   10.220000
  H      7.000000    6.410000    9.580000
  O      8.800000    9.450000   15.980000
  H      9.420000   10.030000   15.520000
  H      9.340000    8.750000   16.370000
  O      4.140000   14.810000    9.930000
  H      4.620000   15.660000   10.000000
  H      4.660000   14.180000   10.510000
  O     13.130000    7.910000   15.820000
  H     12.310000    7.660000   16.270000
  H     13.030000    7.410000   15.000000
  O     10.950000    5.680000    7.680000
  H     10.430000    5.750000    8.460000
  H     10.370000    5.400000    6.950000
  O     15.110000    4.920000   15.000000
  H     14.540000    5.210000   14.280000
  H     15.370000    5.760000   15.420000
  O     15.920000   11.580000    8.490000
  H     16.710000   11.970000    8.900000
  H     15.520000   11.050000    9.170000
  O     13.420000    4.020000   11.030000
  H     14.300000    4.030000   10.590000
  H     13.510000    3.270000   11.600000
  O     11.570000   13.900000    7.330000
  H     11.260000   13.400000    8.060000
  H     12.370000   14.340000    7.680000
  O      3.930000   11.090000   12.000000
  H      3.610000   12.020000   11.980000
  H      4.880000   11.300000   11.970000
  O     15.400000    9.990000   10.880000
  H     15.090000   10.440000   11.670000
  H     16.270000    9.640000   11.000000
  O      8.530000    6.900000   12.240000
  H      8.340000    5.910000   12.380000
  H      9.280000    7.110000   12.780000
  O     14.750000   12.370000   13.000000
  H     14.450000   12.940000   12.270000
  H     13.990000   11.900000   13.470000
  O     10.960000    3.880000   12.640000
  H     11.460000    3.080000   12.820000
  H     11.420000    4.350000   11.870000
  O      8.580000    8.430000    7.620000
  H      9.420000    8.860000    7.400000
  H      7.970000    8.330000    6.870000
  O     15.190000    6.590000    7.390000
  H     16.140000    6.490000    7.650000
  H     14.930000    5.680000    7.630000
  O     11.210000    8.810000    7.590000
  H     11.280000    7.850000    7.790000
  H     11.970000    9.230000    7.990000
  O      8.980000   15.740000    7.440000
  H      8.700000   16.370000    6.820000
  H      9.840000   15.360000    7.150000
  O      6.790000   10.720000   11.090000
  H      6.380000   10.140000   10.380000
  H      7.300000   10.170000   11.710000
  O     12.430000   12.140000   16.610000
  H     13.070000   12.090000   17.300000
  H     11.580000   11.820000   17.010000
  O      7.440000   13.360000    7.140000
  H      6.540000   13.410000    7.530000
  H      7.610000   14.300000    7.110000
  O     10.560000   13.880000   13.580000
  H     10.550000   14.140000   12.650000
  H      9.710000   14.170000   13.800000
  O     10.640000   15.080000   11.050000
  H     10.480000   15.860000   11.650000
  H     10.460000   15.460000   10.180000
  Q      4.960000    6.660000   10.740000
  Q      3.460000    6.430000   11.070000
  Q      4.200000    6.860000   11.040000
  Q      7.660000    8.330000   13.130000
  Q      7.910000    9.370000   14.170000
  Q      7.740000    9.110000   13.420000
  Q      2.660000   13.910000   12.710000
  Q      1.950000   13.750000   11.380000
  Q      2.460000   13.510000   12.000000
  Q      9.290000    2.110000   18.160000
  Q     10.250000    2.510000   19.310000
  Q      9.650000    2.600000   18.720000
  Q     16.770000    5.930000   19.810000
  Q     17.580000    5.310000   20.820000
  Q     17.210000    5.290000   20.120000
  Q     16.260000   17.990000    7.340000
  Q     16.150000   16.730000    8.390000
  Q     15.840000   17.410000    7.840000
  Q      6.300000   12.350000   21.960000
  Q      7.490000   13.120000   21.500000
  Q      6.720000   12.820000   21.430000
  Q      3.270000   12.790000   16.770000
  Q      4.400000   13.530000   17.520000
  Q      3.960000   13.290000   16.840000
  Q     10.190000    6.300000   19.790000
  Q      8.730000    5.940000   19.450000
  Q      9.470000    6.330000   19.350000
  Q      9.490000   12.980000    4.550000
  Q     10.440000   13.950000    4.210000
  Q      9.820000   13.490000    4.030000
  Q      9.920000   17.540000   -0.470000
  Q      9.980000   16.780000    0.760000
  Q      9.580000   17.150000    0.160000
  Q      2.030000    5.480000   14.670000
  Q      3.160000    6.140000   13.920000
  Q      2.370000    6.060000   14.200000
  Q      1.750000    6.610000    7.490000
  Q      1.510000    7.980000    8.090000
  Q      1.970000    7.390000    7.710000
  Q      4.800000    7.470000    3.140000
  Q      4.160000    8.250000    4.410000
  Q      4.780000    7.990000    3.870000
  Q      6.540000   13.490000   16.880000
  Q      6.160000   14.750000   17.570000
  Q      6.630000   14.100000   17.430000
  Q      9.360000   12.160000   18.250000
  Q      9.430000   10.860000   17.420000
  Q      9.660000   11.400000   18.010000
  Q     14.860000    2.140000   16.900000
  Q     13.870000    3.400000   16.880000
  Q     14.170000    2.600000   17.100000
  Q      6.680000   11.330000   20.040000
  Q      6.330000    9.830000   19.730000
  Q      6.670000   10.610000   19.570000
  Q     13.570000   17.070000    8.350000
  Q     12.370000   16.660000    9.020000
  Q     12.860000   16.660000    8.390000
  Q      6.420000   13.230000    2.120000
  Q      6.430000   11.690000    2.590000
  Q      6.120000   12.410000    2.180000
  Q     12.150000    0.440000   11.280000
  Q     11.920000    0.560000    9.750000
  Q     12.170000    0.200000   10.490000
  Q     18.180000   10.440000    4.820000
  Q     17.240000   10.360000    3.670000
  Q     17.980000   10.500000    4.030000
  Q      4.940000   16.540000   17.250000
  Q      4.220000   16.730000   18.520000
  Q      4.860000   16.470000   18.110000
  Q      4.440000    9.400000   16.290000
  Q      3.930000    8.910000   15.020000
  Q      3.840000    9.070000   15.810000
  Q     11.900000   14.850000   14.130000
  Q     12.360000   16.270000   14.820000
  Q     12.420000   15.440000   14.490000
  Q     16.470000    7.480000   16.950000
  Q     14.970000    7.830000   16.680000
  Q     15.800000    7.610000   16.470000
  Q      5.160000    6.100000   13.110000
  Q      5.350000    4.590000   12.920000
  Q      5.270000    5.310000   13.400000
  Q     17.360000    6.030000    4.050000
  Q     18.770000    6.060000    4.750000
  Q     18.000000    5.780000    4.540000
  Q     14.140000   16.970000    3.030000
  Q     13.440000   15.610000    2.930000
  Q     14.020000   16.170000    3.190000
  Q      8.890000    3.450000    9.830000
  Q      8.460000    2.030000    9.860000
  Q      8.790000    2.680000    9.500000
  Q     10.360000   21.300000    9.220000
  Q      9.330000   20.110000    9.100000
  Q      9.660000   20.810000    9.420000
  Q     17.430000   18.310000   11.880000
  Q     16.630000   19.540000   12.220000
  Q     17.180000   19.120000   11.770000
  Q      3.130000   14.590000    4.780000
  Q      2.660000   14.880000    6.120000
  Q      3.220000   14.800000    5.540000
  Q     13.220000   12.290000   19.610000
  Q     14.430000   12.730000   18.980000
  Q     13.840000   12.200000   19.090000
  Q      1.130000   10.330000    9.110000
  Q      0.120000   11.110000    8.220000
  Q      0.420000   10.470000    8.720000
  Q     14.100000   19.690000    3.140000
  Q     12.950000   19.270000    4.210000
  Q     13.420000   19.230000    3.470000
  Q      7.800000    2.380000    7.860000
  Q      7.200000    1.610000    6.800000
  Q      7.190000    2.210000    7.320000
  Q      7.500000    9.980000    3.720000
  Q      6.290000    9.220000    3.120000
  Q      7.050000    9.590000    3.090000
  Q     18.760000    4.070000    9.830000
  Q     17.720000    3.440000    8.790000
  Q     18.120000    4.050000    9.240000
  Q      4.400000   14.030000    8.280000
  Q      4.380000   13.780000    6.810000
  Q      4.660000   13.630000    7.580000
  Q     14.730000   13.070000    8.310000
  Q     14.440000   14.470000    7.580000
  Q     14.370000   13.850000    8.170000
  Q     12.730000   21.270000    5.620000
  Q     14.030000   20.380000    5.640000
  Q     13.190000   20.530000    5.660000
  Q      7.200000    4.140000   16.160000
  Q      6.530000    4.840000   14.910000
  Q      7.100000    4.750000   15.550000
  Q     10.200000    1.920000   15.550000
  Q      9.750000    3.420000   15.370000
  Q      9.660000    2.580000   15.450000
  Q     21.650000   10.400000   12.280000
  Q     20.960000   10.920000   11.090000
  Q     21.050000   10.860000   11.890000
  Q      6.200000   19.750000    9.300000
  Q      4.760000   19.850000    8.980000
  Q      5.450000   20.130000    9.340000
  Q      1.250000   14.780000    9.320000
  Q      0.740000   13.450000    8.690000
  Q      0.860000   14.030000    9.330000
  Q      2.530000   10.880000   13.370000
  Q      1.130000   11.480000   13.830000
  Q      1.710000   10.900000   13.720000
  Q     15.880000    7.800000    2.460000
  Q     15.560000    6.580000    3.300000
  Q     16.040000    7.110000    2.900000
  Q      9.870000   20.400000   14.750000
  Q      8.270000   20.480000   14.720000
  Q      9.050000   20.440000   15.080000
  Q      4.140000   18.450000    4.680000
  Q      3.680000   19.950000    4.550000
  Q      3.610000   19.110000    4.770000
  Q      6.580000   11.550000   15.590000
  Q      5.890000   12.560000   14.720000
  Q      6.550000   12.160000   15.060000
  Q     13.430000    2.890000    4.480000
  Q     12.360000    3.740000    3.560000
  Q     12.750000    3.420000    4.250000
  Q     10.190000    9.440000    4.670000
  Q     10.910000   10.000000    5.940000
  Q     10.600000   10.010000    5.150000
  Q      3.940000   19.330000   12.090000
  Q      4.220000   18.120000   12.920000
  Q      4.420000   18.860000   12.600000
  Q     18.270000   15.780000    8.650000
  Q     17.490000   15.960000    9.980000
  Q     17.590000   15.720000    9.170000
  Q     15.610000   11.500000    4.220000
  Q     15.470000   11.010000    2.780000
  Q     15.430000   10.950000    3.630000
  Q     10.130000    1.680000    8.450000
  Q     10.980000    1.240000    7.250000
  Q     10.630000    1.150000    8.020000
  Q      0.170000   12.770000    6.280000
  Q      1.620000   12.060000    6.760000
  Q      0.860000   12.530000    6.790000
  Q      5.170000    9.120000   13.480000
  Q      4.250000    8.250000   12.680000
  Q      4.570000    8.550000   13.390000
  Q     15.640000    7.580000   20.340000
  Q     16.290000    7.840000   19.060000
  Q     15.730000    7.470000   19.570000
  Q     12.090000   17.200000    6.560000
  Q     12.010000   16.680000    5.180000
  Q     11.890000   17.240000    5.750000
  Q      9.210000   20.990000   11.480000
  Q      8.380000   20.320000   12.390000
  Q      8.820000   20.930000   12.160000
  Q      6.300000    5.010000    3.700000
  Q      6.890000    3.590000    4.040000
  Q      6.950000    4.410000    3.880000
  Q      5.360000    8.740000    8.720000
  Q      6.880000    8.760000    8.480000
  Q      6.160000    8.670000    8.930000
  Q     17.870000    9.960000   20.060000
  Q     17.630000   10.240000   21.540000
  Q     17.890000    9.800000   20.890000
  Q     15.450000   13.180000    5.850000
  Q     16.130000   12.220000    6.650000
  Q     15.990000   12.580000    5.940000
  Q     19.900000    9.440000   15.480000
  Q     20.080000   10.510000   16.640000
  Q     20.260000   10.110000   15.880000
  Q      7.810000   11.850000    5.760000
  Q      8.940000   10.900000    5.420000
  Q      8.220000   11.360000    5.290000
  Q     11.910000    4.300000   16.190000
  Q     13.160000    5.220000   15.920000
  Q     12.530000    4.850000   16.360000
  Q      9.500000   13.960000   20.910000
  Q      8.820000   14.970000   21.590000
  Q      9.140000   14.250000   21.580000
  Q     17.990000   13.790000    9.480000
  Q     18.020000   12.570000   10.440000
  Q     18.130000   13.010000    9.720000
  Q      2.970000    9.780000    5.980000
  Q      2.660000    8.270000    6.130000
  Q      2.700000    9.010000    5.700000
  Q     17.420000   14.880000    3.880000
  Q     17.230000   14.070000    5.160000
  Q     17.660000   14.540000    4.640000
  Q     12.760000    1.480000   13.770000
  Q     13.730000    0.920000   12.750000
  Q     13.080000    1.370000   13.010000
  Q      9.760000   19.620000    4.670000
  Q     10.280000   18.590000    5.640000
  Q      9.750000   19.190000    5.400000
  Q      8.520000    9.910000   20.310000
  Q      9.870000    9.090000   20.150000
  Q      9.180000    9.390000   20.550000
  Q      7.270000    8.030000    1.500000
  Q      8.080000    7.770000    0.280000
  Q      7.400000    7.780000    0.710000
  Q     11.250000   15.290000    2.040000
  Q     10.580000   16.360000    2.930000
  Q     11.110000   16.060000    2.340000
  Q      4.450000    3.760000   10.750000
  Q      5.610000    2.740000   10.920000
  Q      5.090000    3.410000   11.140000
  Q     17.770000    6.250000    6.500000
  Q     18.470000    5.740000    7.770000
  Q     18.140000    6.330000    7.280000
  Q      7.000000    9.760000   16.600000
  Q      6.000000   10.390000   17.600000
  Q      6.250000   10.050000   16.860000
  Q     12.220000    9.670000   19.700000
  Q     12.370000    8.220000   19.940000
  Q     12.100000    8.970000   20.110000
  Q     15.770000    9.670000    0.830000
  Q     14.270000    9.230000    1.090000
  Q     15.100000    9.130000    0.890000
  Q      3.380000   11.090000    2.810000
  Q      4.310000   11.090000    1.640000
  Q      3.690000   10.810000    2.100000
  Q     12.020000   13.850000   16.720000
  Q     11.210000   15.080000   16.260000
  Q     11.560000   14.590000   16.840000
  Q      6.230000    0.580000    9.850000
  Q      6.280000    0.900000   11.360000
  Q      6.430000    1.050000   10.540000
  Q      8.430000    4.740000    5.220000
  Q      9.350000    5.880000    4.890000
  Q      9.130000    5.170000    5.280000
  Q      6.070000    4.080000    6.460000
  Q      4.870000    4.850000    6.990000
  Q      5.490000    4.650000    6.430000
  Q      3.240000   11.900000    5.430000
  Q      3.780000   11.970000    6.840000
  Q      3.340000   11.640000    6.210000
  Q     14.030000   18.590000   14.990000
  Q     12.600000   18.870000   14.660000
  Q     13.220000   18.490000   15.050000
  Q      6.500000   17.480000    5.300000
  Q      7.770000   18.220000    5.410000
  Q      7.250000   17.620000    5.620000
  Q     14.460000   18.850000    8.280000
  Q     13.450000   19.740000    7.540000
  Q     13.810000   19.390000    8.210000
  Q     20.360000    9.030000    8.640000
  Q     19.830000    7.620000    8.220000
  Q     19.910000    8.290000    8.760000
  Q      2.510000   10.750000   16.150000
  Q      2.020000   11.010000   17.660000
  Q      2.170000   11.190000   16.830000
  Q     14.150000   16.090000   13.500000
  Q     14.510000   16.100000   12.050000
  Q     14.510000   16.390000   12.820000
  Q     15.750000   13.170000   14.320000
  Q     16.180000   14.320000   15.250000
  Q     16.290000   13.620000   14.780000
  Q      6.820000   20.340000    3.300000
  Q      6.600000   21.620000    4.220000
  Q      6.940000   20.850000    3.990000
  Q      3.220000   15.680000    2.540000
  Q      4.510000   14.730000    2.340000
  Q      3.650000   14.950000    2.410000
  Q     20.440000    5.610000   11.140000
  Q     20.350000    4.290000   11.850000
  Q     20.130000    4.850000   11.270000
  Q      6.530000   17.500000    9.210000
  Q      5.350000   17.930000   10.130000
  Q      6.010000   17.480000    9.860000
  Q      8.970000    5.310000   15.160000
  Q     10.160000    5.080000   13.990000
  Q      9.740000    5.340000   14.730000
  Q     12.710000    1.690000   16.260000
  Q     11.820000    0.350000   16.240000
  Q     12.150000    1.100000   15.910000
  Q     13.780000    6.430000   19.390000
  Q     12.680000    6.030000   18.450000
  Q     12.970000    6.300000   19.190000
  Q      5.140000    4.910000   18.210000
  Q      5.690000    5.730000   17.110000
  Q      5.070000    5.420000   17.550000
  Q      5.300000   17.130000   14.260000
  Q      6.030000   17.110000   12.890000
  Q      5.790000   16.780000   13.600000
  Q     12.330000   13.460000    4.230000
  Q     11.940000   14.070000    5.600000
  Q     12.130000   14.080000    4.760000
  Q      2.400000   19.620000    8.010000
  Q      3.240000   19.380000    6.790000
  Q      3.080000   19.360000    7.610000
  Q      7.980000    1.770000   14.130000
  Q      8.160000    1.010000   12.870000
  Q      7.720000    1.470000   13.390000
  Q     15.310000   10.650000   19.270000
  Q     16.510000   10.950000   18.240000
  Q     16.070000   10.560000   18.900000
  Q     16.730000   11.710000   12.390000
  Q     18.140000   12.230000   12.760000
  Q     17.570000   11.850000   12.280000
  Q     18.210000    9.060000   11.350000
  Q     18.430000    8.430000   10.010000
  Q     17.960000    8.620000   10.700000
  Q     20.100000   14.850000   11.740000
  Q     21.040000   14.680000   10.470000
  Q     20.460000   15.070000   10.990000
  Q      8.920000   21.850000    7.540000
  Q      8.650000   20.920000    6.210000
  Q      8.440000   21.420000    6.920000
  Q      6.390000   15.090000    1.170000
  Q      7.350000   15.390000    2.240000
  Q      6.610000   15.140000    1.970000
  Q      5.750000   20.250000   13.530000
  Q      6.330000   21.520000   14.340000
  Q      6.070000   20.700000   14.190000
  Q     15.580000   -0.120000    9.580000
  Q     14.110000    0.290000   10.020000
  Q     14.970000    0.310000    9.990000
  Q     16.930000   10.140000    7.160000
  Q     16.900000    9.190000    6.000000
  Q     17.260000    9.740000    6.500000
  Q     15.100000   14.690000   19.450000
  Q     15.320000   14.040000   17.990000
  Q     15.450000   14.160000   18.860000
  Q     16.310000    3.330000   14.890000
  Q     17.280000    2.930000   16.180000
  Q     16.780000    2.830000   15.460000
  Q      1.340000    8.930000   13.180000
  Q      0.720000    7.510000   13.530000
  Q      0.830000    8.280000   13.130000
  Q     12.860000    3.780000    6.660000
  Q     12.670000    4.780000    7.770000
  Q     13.100000    4.210000    7.320000
  Q      7.220000   17.900000   11.500000
  Q      8.420000   17.800000   12.450000
  Q      7.820000   18.180000   12.040000
  Q      6.670000    6.500000    6.220000
  Q      6.320000    7.470000    5.070000
  Q      6.790000    7.190000    5.680000
  Q      7.790000   14.010000   14.910000
  Q      7.210000   15.320000   14.240000
  Q      7.820000   14.730000   14.450000
  Q     22.150000    7.850000   11.270000
  Q     21.010000    7.570000   10.260000
  Q     21.690000    7.390000   10.730000
  Q      2.090000   17.200000   10.600000
  Q      2.960000   16.090000   11.120000
  Q      2.620000   16.860000   11.130000
  Q     12.740000   16.000000   17.550000
  Q     13.530000   17.280000   17.150000
  Q     12.950000   16.820000   17.580000
  Q      8.960000   16.040000   15.410000
  Q      9.530000   17.270000   16.200000
  Q      9.500000   16.630000   15.640000
  Q     11.530000   11.870000   21.410000
  Q     10.740000   11.730000   19.940000
  Q     11.300000   12.050000   20.540000
  Q      8.970000   19.430000   16.480000
  Q      8.260000   19.350000   17.850000
  Q      8.900000   19.210000   17.320000
  Q      4.740000   15.030000   13.700000
  Q      4.210000   14.180000   15.010000
  Q      4.310000   14.420000   14.140000
  Q     20.190000   12.070000   13.370000
  Q     19.480000   11.700000   14.590000
  Q     19.750000   12.230000   14.040000
  Q     12.790000   14.750000   11.370000
  Q     13.630000   14.490000   10.190000
  Q     13.500000   14.740000   10.960000
  Q      5.430000   17.890000    3.110000
  Q      5.130000   16.390000    3.420000
  Q      5.270000   17.230000    3.590000
  Q     14.620000    3.120000    8.050000
  Q     15.280000    2.030000    9.090000
  Q     15.250000    2.670000    8.460000
  Q      9.160000    4.150000   12.070000
  Q      7.870000    3.410000   12.220000
  Q      8.350000    4.030000   11.940000
  Q     16.780000    6.460000   11.870000
  Q     17.650000    5.180000   11.920000
  Q     17.100000    5.740000   12.190000
  Q     11.780000   11.150000    4.120000
  Q     13.220000   11.130000    3.910000
  Q     12.480000   11.430000    3.810000
  Q     12.720000   18.980000   11.160000
  Q     13.640000   18.300000   12.310000
  Q     13.100000   18.880000   11.940000
  Q     18.330000    8.760000   18.050000
  Q     18.610000    7.230000   18.140000
  Q     18.120000    7.930000   18.050000
  Q     19.880000   11.090000   18.750000
  Q     20.430000    9.740000   18.680000
  Q     19.850000   10.290000   18.530000
  Q     16.710000   12.310000   15.970000
  Q     16.650000   10.770000   15.910000
  Q     16.730000   11.520000   16.290000
  Q     10.090000    7.840000    1.930000
  Q     10.410000    6.330000    1.710000
  Q      9.960000    6.980000    1.980000
  Q     20.960000    4.500000   14.410000
  Q     20.090000    5.600000   15.160000
  Q     20.810000    5.180000   14.890000
  Q     13.260000   12.930000    0.700000
  Q     14.490000   13.900000    0.190000
  Q     14.050000   13.170000    0.340000
  Q      8.430000   14.150000   18.190000
  Q      9.870000   14.420000   18.190000
  Q      9.180000   14.150000   18.530000
  Q      2.840000   13.220000    3.350000
  Q      1.550000   12.430000    3.690000
  Q      2.380000   12.660000    3.760000
  Q     14.160000   15.190000   16.140000
  Q     15.310000   15.700000   17.120000
  Q     14.870000   15.120000   16.620000
  Q     17.660000    5.460000   14.430000
  Q     17.570000    6.400000   15.630000
  Q     17.960000    5.950000   15.050000
  Q     12.850000    4.740000   20.340000
  Q     13.960000    3.780000   20.560000
  Q     13.200000    4.110000   20.710000
  Q      9.120000   15.260000    3.550000
  Q      8.130000   16.370000    3.850000
  Q      8.720000   15.990000    3.400000
  Q     11.520000   15.510000   19.330000
  Q     12.030000   14.290000   20.200000
  Q     11.950000   15.120000   19.970000
  Q     12.270000    8.800000    0.220000
  Q     11.700000    9.580000    1.370000
  Q     12.270000    9.110000    0.990000
  Q      8.720000    7.920000    4.840000
  Q      9.520000    7.370000    3.760000
  Q      9.380000    7.800000    4.430000
  Q     11.930000   19.090000    8.970000
  Q     10.670000   19.150000    9.950000
  Q     11.300000   18.820000    9.500000
  Q      9.550000   10.030000    0.640000
  Q      8.860000    9.760000    1.870000
  Q      9.510000    9.940000    1.450000
  Q     18.930000   10.650000    7.300000
  Q     19.370000   11.640000    8.370000
  Q     19.420000   11.250000    7.630000
  Q      5.110000    5.140000    8.780000
  Q      3.560000    5.220000    8.940000
  Q      4.250000    4.900000    8.560000
  Q     17.240000    9.690000   14.290000
  Q     16.330000    9.070000   15.380000
  Q     16.510000    9.530000   14.690000
  Q     18.390000    8.000000   13.490000
  Q     19.670000    8.850000   13.320000
  Q     18.880000    8.690000   13.560000
  Q      4.100000   18.080000   16.160000
  Q      3.140000   17.200000   15.420000
  Q      3.870000   17.360000   15.790000
  Q     10.660000   13.360000    0.980000
  Q     11.200000   12.890000    2.210000
  Q     11.280000   13.200000    1.470000
  Q     10.730000    0.800000    4.870000
  Q     11.660000    2.120000    5.080000
  Q     11.290000    1.360000    5.270000
  Q     18.050000    2.290000    6.100000
  Q     16.890000    2.300000    7.100000
  Q     17.710000    2.290000    6.860000
  Q     10.240000   17.020000   13.770000
  Q     11.200000   17.810000   12.840000
  Q     10.520000   17.320000   13.020000
  Q     11.810000   20.020000   13.050000
  Q     11.940000   21.120000   14.230000
  Q     11.650000   20.410000   13.830000
  Q     14.730000    6.230000    5.570000
  Q     14.140000    5.000000    4.760000
  Q     14.590000    5.730000    4.890000
  Q     14.440000   15.480000    5.300000
  Q     15.390000   16.020000    6.400000
  Q     14.930000   15.420000    5.990000
  Q      3.420000    8.740000   10.030000
  Q      3.050000   10.180000   10.410000
  Q      2.990000    9.460000    9.960000
  Q      2.060000   17.300000    8.050000
  Q      1.080000   16.200000    7.810000
  Q      1.530000   16.720000    8.290000
  Q      7.600000   18.470000    7.770000
  Q      7.780000   19.910000    7.740000
  Q      7.700000   19.160000    8.120000
  Q     16.520000   16.380000   12.690000
  Q     18.080000   16.070000   12.870000
  Q     17.380000   16.510000   12.630000
  Q     19.470000   14.290000   14.020000
  Q     20.420000   15.530000   14.270000
  Q     19.760000   15.100000   13.960000
  Q     10.290000    6.940000   17.770000
  Q     10.750000    6.570000   16.300000
  Q     10.590000    7.080000   16.940000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.103576   22.638919   18.764981
   1 H     1.0000    0     1.008   17.177611   23.791652   20.295659
   2 H     1.0000    0     1.008   16.705179   21.202727   18.160268
   3 C     6.0000    0    12.011   20.654707   21.486186   19.350796
   4 H     1.0000    0     1.008   21.542878   20.957063   17.498864
   5 H     1.0000    0     1.008   22.034207   22.752303   20.295659
   6 C     6.0000    0    12.011   20.390145   19.067337   20.957063
   7 H     1.0000    0     1.008   19.161823   17.555556   20.257864
   8 H     1.0000    0     1.008   19.483076   19.709844   22.733405
   9 C     6.0000    0    12.011   22.903481   17.857912   21.391700
  10 H     1.0000    0     1.008   24.490851   19.199618   21.448392
  11 H     1.0000    0     1.008   23.394810   16.648487   19.823227
  12 O     8.0000    0    15.999   23.186940   16.346131   23.659371
  13 H     1.0000    0     1.008   23.640474   17.536659   24.944385
  14 O     8.0000    0    15.999   18.405933   24.339673   16.686282
  15 H     1.0000    0     1.008   16.686282   24.849899   16.232747
  16 O     8.0000    0    15.999   26.569549   17.442172   16.232747
  17 H     1.0000    0     1.008   27.155365   16.005980   15.420165
  18 H     1.0000    0     1.008   27.816769   17.536659   17.555556
  19 O     8.0000    0    15.999   24.812104   20.616912   27.401029
  20 H     1.0000    0     1.008   25.492406   19.199618   28.345892
  21 H     1.0000    0     1.008   24.566440   21.845234   28.780529
  22 O     8.0000    0    15.999   12.132042   25.605789   20.805885
  23 H     1.0000    0     1.008   12.491090   23.848344   20.390145
  24 H     1.0000    0     1.008   13.643823   26.399474   21.448392
  25 O     8.0000    0    15.999   19.747638   20.938166   28.043536
  26 H     1.0000    0     1.008   19.483076   22.393255   26.947495
  27 H     1.0000    0     1.008   21.542878   20.446837   27.760077
  28 O     8.0000    0    15.999   17.650042   12.661165   18.160268
  29 H     1.0000    0     1.008   17.026432   13.190288   19.766535
  30 H     1.0000    0     1.008   17.007535   13.832795   16.969741
  31 O     8.0000    0    15.999   24.868796   11.357254   24.963282
  32 H     1.0000    0     1.008   25.492406   10.544672   23.489296
  33 H     1.0000    0     1.008   24.075111   12.793446   24.207392
  34 O     8.0000    0    15.999   12.018658   10.658055   18.254754
  35 H     1.0000    0     1.008   12.623371    9.373042   19.313001
  36 H     1.0000    0     1.008   13.228083   12.113145   18.103576
  37 O     8.0000    0    15.999   16.629590   17.857912   30.197824
  38 H     1.0000    0     1.008   17.801220   18.953953   29.328550
  39 H     1.0000    0     1.008   17.650042   16.535104   30.934817
  40 O     8.0000    0    15.999    7.823466   27.986844   18.764981
  41 H     1.0000    0     1.008    8.730535   29.593111   18.897261
  42 H     1.0000    0     1.008    8.806124   26.796317   19.861022
  43 O     8.0000    0    15.999   24.812104   14.947734   29.895467
  44 H     1.0000    0     1.008   23.262529   14.475302   30.745844
  45 H     1.0000    0     1.008   24.623132   14.002871   28.345892
  46 O     8.0000    0    15.999   20.692501   10.733644   14.513097
  47 H     1.0000    0     1.008   19.709844   10.865925   15.987083
  48 H     1.0000    0     1.008   19.596460   10.204521   13.133597
  49 O     8.0000    0    15.999   28.553762    9.297453   28.345892
  50 H     1.0000    0     1.008   27.476618    9.845473   26.985289
  51 H     1.0000    0     1.008   29.045091   10.884823   29.139577
  52 O     8.0000    0    15.999   30.084440   21.883029   16.043775
  53 H     1.0000    0     1.008   31.577324   22.620022   16.818563
  54 H     1.0000    0     1.008   29.328550   20.881474   17.328789
  55 O     8.0000    0    15.999   25.360125    7.596699   20.843679
  56 H     1.0000    0     1.008   27.023084    7.615596   20.012200
  57 H     1.0000    0     1.008   25.530200    6.179404   21.920823
  58 O     8.0000    0    15.999   21.864131   26.267193   13.851693
  59 H     1.0000    0     1.008   21.278316   25.322330   15.231193
  60 H     1.0000    0     1.008   23.375912   27.098673   14.513097
  61 O     8.0000    0    15.999    7.426624   20.957063   22.676714
  62 H     1.0000    0     1.008    6.821911   22.714508   22.638919
  63 H     1.0000    0     1.008    9.221864   21.353905   22.620022
  64 O     8.0000    0    15.999   29.101782   18.878364   20.560220
  65 H     1.0000    0     1.008   28.515967   19.728741   22.053104
  66 H     1.0000    0     1.008   30.745844   18.216960   20.786987
  67 O     8.0000    0    15.999   16.119364   13.039110   23.130248
  68 H     1.0000    0     1.008   15.760316   11.168281   23.394810
  69 H     1.0000    0     1.008   17.536659   13.435953   24.150700
  70 O     8.0000    0    15.999   27.873460   23.375912   24.566440
  71 H     1.0000    0     1.008   27.306543   24.453056   23.186940
  72 H     1.0000    0     1.008   26.437269   22.487741   25.454611
  73 O     8.0000    0    15.999   20.711398    7.332137   23.886138
  74 H     1.0000    0     1.008   21.656261    5.820356   24.226289
  75 H     1.0000    0     1.008   21.580672    8.220309   22.431049
  76 O     8.0000    0    15.999   16.213850   15.930391   14.399713
  77 H     1.0000    0     1.008   17.801220   16.742974   13.983973
  78 H     1.0000    0     1.008   15.061117   15.741419   12.982419
  79 O     8.0000    0    15.999   28.704940   12.453295   13.965076
  80 H     1.0000    0     1.008   30.500180   12.264323   14.456405
  81 H     1.0000    0     1.008   28.213611   10.733644   14.418610
  82 O     8.0000    0    15.999   21.183830   16.648487   14.343021
  83 H     1.0000    0     1.008   21.316111   14.834350   14.720967
  84 H     1.0000    0     1.008   22.620022   17.442172   15.098912
  85 O     8.0000    0    15.999   16.969741   29.744289   14.059562
  86 H     1.0000    0     1.008   16.440617   30.934817   12.887932
  87 H     1.0000    0     1.008   18.594905   29.026193   13.511542
  88 O     8.0000    0    15.999   12.831240   20.257864   20.957063
  89 H     1.0000    0     1.008   12.056453   19.161823   19.615357
  90 H     1.0000    0     1.008   13.795001   19.218515   22.128693
  91 O     8.0000    0    15.999   23.489296   22.941275   31.388351
  92 H     1.0000    0     1.008   24.698721   22.846789   32.692262
  93 H     1.0000    0     1.008   21.883029   22.336563   32.144242
  94 O     8.0000    0    15.999   14.059562   25.246741   13.492645
  95 H     1.0000    0     1.008   12.358809   25.341227   14.229638
  96 H     1.0000    0     1.008   14.380816   27.023084   13.435953
  97 O     8.0000    0    15.999   19.955508   26.229399   25.662481
  98 H     1.0000    0     1.008   19.936611   26.720728   23.905036
  99 H     1.0000    0     1.008   18.349241   26.777419   26.078221
 100 O     8.0000    0    15.999   20.106686   28.497070   20.881474
 101 H     1.0000    0     1.008   19.804330   29.971056   22.015309
 102 H     1.0000    0     1.008   19.766535   29.215166   19.237412
 103 Q     0.6645    0     0.000    9.373042   12.585576   20.295659
 104 Q     0.6645    0     0.000    6.538452   12.150939   20.919268
 105 Q    -1.3290    0     0.000    7.936850   12.963521   20.862577
 106 Q     0.6645    0     0.000   14.475302   15.741419   24.812104
 107 Q     0.6645    0     0.000   14.947734   17.706734   26.777419
 108 Q    -1.3290    0     0.000   14.626480   17.215405   25.360125
 109 Q     0.6645    0     0.000    5.026672   26.286091   24.018419
 110 Q     0.6645    0     0.000    3.684966   25.983734   21.505083
 111 Q    -1.3290    0     0.000    4.648726   25.530200   22.676714
 112 Q     0.6645    0     0.000   17.555556    3.987322   34.317427
 113 Q     0.6645    0     0.000   19.369693    4.743213   36.490612
 114 Q    -1.3290    0     0.000   18.235857    4.913288   35.375673
 115 Q     0.6645    0     0.000   31.690707   11.206076   37.435475
 116 Q     0.6645    0     0.000   33.221385   10.034446   39.344098
 117 Q    -1.3290    0     0.000   32.522187    9.996651   38.021290
 118 Q     0.6645    0     0.000   30.726947   33.996173   13.870590
 119 Q     0.6645    0     0.000   30.519077   31.615118   15.854802
 120 Q    -1.3290    0     0.000   29.933262   32.900132   14.815453
 121 Q     0.6645    0     0.000   11.905275   23.338118   41.498386
 122 Q     0.6645    0     0.000   14.154049   24.793207   40.629112
 123 Q    -1.3290    0     0.000   12.698960   24.226289   40.496831
 124 Q     0.6645    0     0.000    6.179404   24.169597   31.690707
 125 Q     0.6645    0     0.000    8.314795   25.567995   33.108002
 126 Q    -1.3290    0     0.000    7.483315   25.114460   31.822988
 127 Q     0.6645    0     0.000   19.256309   11.905275   37.397680
 128 Q     0.6645    0     0.000   16.497309   11.224973   36.755173
 129 Q    -1.3290    0     0.000   17.895706   11.961966   36.566201
 130 Q     0.6645    0     0.000   17.933501   24.528645    8.598254
 131 Q     0.6645    0     0.000   19.728741   26.361680    7.955747
 132 Q    -1.3290    0     0.000   18.557111   25.492406    7.615596
 133 Q     0.6645    0     0.000   18.746083   33.145796   -0.888171
 134 Q     0.6645    0     0.000   18.859467   31.709605    1.436192
 135 Q    -1.3290    0     0.000   18.103576   32.408803    0.302356
 136 Q     0.6645    0     0.000    3.836144   10.355699   27.722282
 137 Q     0.6645    0     0.000    5.971535   11.602918   26.304988
 138 Q    -1.3290    0     0.000    4.478651   11.451740   26.834111
 139 Q     0.6645    0     0.000    3.307021   12.491090   14.154049
 140 Q     0.6645    0     0.000    2.853486   15.080015   15.287884
 141 Q    -1.3290    0     0.000    3.722760   13.965076   14.569788
 142 Q     0.6645    0     0.000    9.070685   14.116254    5.933740
 143 Q     0.6645    0     0.000    7.861261   15.590241    8.333692
 144 Q    -1.3290    0     0.000    9.032891   15.098912    7.313240
 145 Q     0.6645    0     0.000   12.358809   25.492406   31.898577
 146 Q     0.6645    0     0.000   11.640713   27.873460   33.202488
 147 Q    -1.3290    0     0.000   12.528884   26.645138   32.937927
 148 Q     0.6645    0     0.000   17.687837   22.979070   34.487502
 149 Q     0.6645    0     0.000   17.820117   20.522426   32.919029
 150 Q    -1.3290    0     0.000   18.254754   21.542878   34.033968
 151 Q     0.6645    0     0.000   28.081330    4.044014   31.936372
 152 Q     0.6645    0     0.000   26.210501    6.425069   31.898577
 153 Q    -1.3290    0     0.000   26.777419    4.913288   32.314317
 154 Q     0.6645    0     0.000   12.623371   21.410597   37.870112
 155 Q     0.6645    0     0.000   11.961966   18.576008   37.284297
 156 Q    -1.3290    0     0.000   12.604473   20.049994   36.981940
 157 Q     0.6645    0     0.000   25.643584   32.257625   15.779213
 158 Q     0.6645    0     0.000   23.375912   31.482837   17.045330
 159 Q    -1.3290    0     0.000   24.301878   31.482837   15.854802
 160 Q     0.6645    0     0.000   12.132042   25.001077    4.006219
 161 Q     0.6645    0     0.000   12.150939   22.090899    4.894391
 162 Q    -1.3290    0     0.000   11.565124   23.451501    4.119603
 163 Q     0.6645    0     0.000   22.960173    0.831479   21.316111
 164 Q     0.6645    0     0.000   22.525536    1.058247   18.424830
 165 Q    -1.3290    0     0.000   22.997967    0.377945   19.823227
 166 Q     0.6645    0     0.000   34.355221   19.728741    9.108480
 167 Q     0.6645    0     0.000   32.578879   19.577563    6.935295
 168 Q    -1.3290    0     0.000   33.977276   19.842124    7.615596
 169 Q     0.6645    0     0.000    9.335247   31.256070   32.597776
 170 Q     0.6645    0     0.000    7.974644   31.615118   34.997728
 171 Q    -1.3290    0     0.000    9.184069   31.123789   34.222940
 172 Q     0.6645    0     0.000    8.390384   17.763426   30.783639
 173 Q     0.6645    0     0.000    7.426624   16.837460   28.383687
 174 Q    -1.3290    0     0.000    7.256548   17.139816   29.876570
 175 Q     0.6645    0     0.000   22.487741   28.062433   26.701830
 176 Q     0.6645    0     0.000   23.357015   30.745844   28.005741
 177 Q    -1.3290    0     0.000   23.470399   29.177372   27.382132
 178 Q     0.6645    0     0.000   31.123789   14.135151   32.030858
 179 Q     0.6645    0     0.000   28.289200   14.796556   31.520632
 180 Q    -1.3290    0     0.000   29.857673   14.380816   31.123789
 181 Q     0.6645    0     0.000    9.750987   11.527329   24.774310
 182 Q     0.6645    0     0.000   10.110035    8.673843   24.415262
 183 Q    -1.3290    0     0.000    9.958857   10.034446   25.322330
 184 Q     0.6645    0     0.000   32.805646   11.395049    7.653391
 185 Q     0.6645    0     0.000   35.470160   11.451740    8.976199
 186 Q    -1.3290    0     0.000   34.015070   10.922617    8.579357
 187 Q     0.6645    0     0.000   26.720728   32.068652    5.725870
 188 Q     0.6645    0     0.000   25.397919   29.498625    5.536898
 189 Q    -1.3290    0     0.000   26.493960   30.556872    6.028226
 190 Q     0.6645    0     0.000   16.799665    6.519555   18.576008
 191 Q     0.6645    0     0.000   15.987083    3.836144   18.632700
 192 Q    -1.3290    0     0.000   16.610693    5.064466   17.952398
 193 Q     0.6645    0     0.000   19.577563   40.251167   17.423275
 194 Q     0.6645    0     0.000   17.631145   38.002393   17.196508
 195 Q    -1.3290    0     0.000   18.254754   39.325201   17.801220
 196 Q     0.6645    0     0.000   32.937927   34.600886   22.449946
 197 Q     0.6645    0     0.000   31.426146   36.925249   23.092453
 198 Q    -1.3290    0     0.000   32.465495   36.131564   22.242077
 199 Q     0.6645    0     0.000    5.914843   27.571104    9.032891
 200 Q     0.6645    0     0.000    5.026672   28.119125   11.565124
 201 Q    -1.3290    0     0.000    6.084918   27.967947   10.469083
 202 Q     0.6645    0     0.000   24.982179   23.224734   37.057529
 203 Q     0.6645    0     0.000   27.268748   24.056214   35.867002
 204 Q    -1.3290    0     0.000   26.153810   23.054659   36.074872
 205 Q     0.6645    0     0.000    2.135391   19.520871   17.215405
 206 Q     0.6645    0     0.000    0.226767   20.994857   15.533549
 207 Q    -1.3290    0     0.000    0.793685   19.785433   16.478412
 208 Q     0.6645    0     0.000   26.645138   37.208708    5.933740
 209 Q     0.6645    0     0.000   24.471953   36.415023    7.955747
 210 Q    -1.3290    0     0.000   25.360125   36.339434    6.557350
 211 Q     0.6645    0     0.000   14.739864    4.497548   14.853247
 212 Q     0.6645    0     0.000   13.606028    3.042459   12.850138
 213 Q    -1.3290    0     0.000   13.587131    4.176295   13.832795
 214 Q     0.6645    0     0.000   14.172946   18.859467    7.029781
 215 Q     0.6645    0     0.000   11.886377   17.423275    5.895946
 216 Q    -1.3290    0     0.000   13.322569   18.122474    5.839254
 217 Q     0.6645    0     0.000   35.451262    7.691185   18.576008
 218 Q     0.6645    0     0.000   33.485947    6.500658   16.610693
 219 Q    -1.3290    0     0.000   34.241838    7.653391   17.461069
 220 Q     0.6645    0     0.000    8.314795   26.512858   15.646932
 221 Q     0.6645    0     0.000    8.277000   26.040426   12.869035
 222 Q    -1.3290    0     0.000    8.806124   25.756967   14.324124
 223 Q     0.6645    0     0.000   27.835666   24.698721   15.703624
 224 Q     0.6645    0     0.000   27.287645   27.344337   14.324124
 225 Q    -1.3290    0     0.000   27.155365   26.172707   15.439063
 226 Q     0.6645    0     0.000   24.056214   40.194475   10.620261
 227 Q     0.6645    0     0.000   26.512858   38.512619   10.658055
 228 Q    -1.3290    0     0.000   24.925488   38.796078   10.695850
 229 Q     0.6645    0     0.000   13.606028    7.823466   30.537974
 230 Q     0.6645    0     0.000   12.339912    9.146274   28.175817
 231 Q    -1.3290    0     0.000   13.417056    8.976199   29.385241
 232 Q     0.6645    0     0.000   19.275207    3.628274   29.385241
 233 Q     0.6645    0     0.000   18.424830    6.462863   29.045091
 234 Q    -1.3290    0     0.000   18.254754    4.875493   29.196269
 235 Q     0.6645    0     0.000   40.912571   19.653152   23.205837
 236 Q     0.6645    0     0.000   39.608660   20.635809   20.957063
 237 Q    -1.3290    0     0.000   39.778735   20.522426   22.468844
 238 Q     0.6645    0     0.000   11.716302   37.322091   17.574453
 239 Q     0.6645    0     0.000    8.995096   37.511064   16.969741
 240 Q    -1.3290    0     0.000   10.299007   38.040187   17.650042
 241 Q     0.6645    0     0.000    2.362158   27.930152   17.612248
 242 Q     0.6645    0     0.000    1.398397   25.416817   16.421720
 243 Q    -1.3290    0     0.000    1.625164   26.512858   17.631145
 244 Q     0.6645    0     0.000    4.781007   20.560220   25.265638
 245 Q     0.6645    0     0.000    2.135391   21.694056   26.134912
 246 Q    -1.3290    0     0.000    3.231432   20.598015   25.927043
 247 Q     0.6645    0     0.000   30.008851   14.739864    4.648726
 248 Q     0.6645    0     0.000   29.404139   12.434398    6.236096
 249 Q    -1.3290    0     0.000   30.311207   13.435953    5.480206
 250 Q     0.6645    0     0.000   18.651597   38.550413   27.873460
 251 Q     0.6645    0     0.000   15.628035   38.701591   27.816769
 252 Q    -1.3290    0     0.000   17.102022   38.626002   28.497070
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 307 Q     0.6645    0     0.000   14.758761   22.393255   10.884823
 308 Q     0.6645    0     0.000   16.894152   20.598015   10.242316
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 313 Q     0.6645    0     0.000   17.952398   26.380577   39.514173
 314 Q     0.6645    0     0.000   16.667385   28.289200   40.799187
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 317 Q     0.6645    0     0.000   34.052865   23.753858   19.728741
 318 Q    -1.3290    0     0.000   34.260735   24.585337   18.368138
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 323 Q     0.6645    0     0.000   32.559981   26.588447    9.750987
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 326 Q     0.6645    0     0.000   25.945940    1.738548   24.094008
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 328 Q     0.6645    0     0.000   18.443727   37.076427    8.825021
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 332 Q     0.6645    0     0.000   18.651597   17.177611   38.077982
 333 Q    -1.3290    0     0.000   17.347686   17.744528   38.833872
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 338 Q     0.6645    0     0.000   19.993302   30.915920    5.536898
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 344 Q     0.6645    0     0.000   34.903242   10.847028   14.683172
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 347 Q     0.6645    0     0.000   11.338357   19.634255   33.259180
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 349 Q     0.6645    0     0.000   23.092453   18.273652   37.227605
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 368 Q     0.6645    0     0.000    9.202966    9.165172   13.209186
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 386 Q     0.6645    0     0.000    3.817247   20.805885   33.372564
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 388 Q     0.6645    0     0.000   26.739625   30.405693   25.511303
 389 Q     0.6645    0     0.000   27.419926   30.424591   22.771200
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 398 Q     0.6645    0     0.000    8.522665   27.835666    4.421959
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 401 Q     0.6645    0     0.000   38.455927    8.106925   22.393255
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 451 Q     0.6645    0     0.000   29.441933   -0.226767   18.103576
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 470 Q     0.6645    0     0.000   15.911494   33.637125   23.527090
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 473 Q     0.6645    0     0.000   11.943069   14.116254    9.580911
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 476 Q     0.6645    0     0.000   13.624925   28.950604   26.909700
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 478 Q     0.6645    0     0.000   41.857434   14.834350   21.297214
 479 Q     0.6645    0     0.000   39.703146   14.305227   19.388590
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 481 Q     0.6645    0     0.000    3.949528   32.503290   20.031097
 482 Q     0.6645    0     0.000    5.593589   30.405693   21.013755
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 485 Q     0.6645    0     0.000   25.567995   32.654468   32.408803
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 487 Q     0.6645    0     0.000   16.931946   30.311207   29.120680
 488 Q     0.6645    0     0.000   18.009090   32.635570   30.613563
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 490 Q     0.6645    0     0.000   21.788542   22.431049   40.459037
 491 Q     0.6645    0     0.000   20.295659   22.166488   37.681139
 492 Q    -1.3290    0     0.000   21.353905   22.771200   38.814975
 493 Q     0.6645    0     0.000   16.950843   36.717379   31.142687
 494 Q     0.6645    0     0.000   15.609138   36.566201   33.731611
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 496 Q     0.6645    0     0.000    8.957302   28.402584   25.889248
 497 Q     0.6645    0     0.000    7.955747   26.796317   28.364789
 498 Q    -1.3290    0     0.000    8.144720   27.249851   26.720728
 499 Q     0.6645    0     0.000   38.153571   22.808994   25.265638
 500 Q     0.6645    0     0.000   36.811865   22.109796   27.571104
 501 Q    -1.3290    0     0.000   37.322091   23.111351   26.531755
 502 Q     0.6645    0     0.000   24.169597   27.873460   21.486186
 503 Q     0.6645    0     0.000   25.756967   27.382132   19.256309
 504 Q    -1.3290    0     0.000   25.511303   27.854563   20.711398
 505 Q     0.6645    0     0.000   10.261213   33.807201    5.877048
 506 Q     0.6645    0     0.000    9.694295   30.972611    6.462863
 507 Q    -1.3290    0     0.000    9.958857   32.559981    6.784117
 508 Q     0.6645    0     0.000   27.627796    5.895946   15.212295
 509 Q     0.6645    0     0.000   28.875015    3.836144   17.177611
 510 Q    -1.3290    0     0.000   28.818324    5.045569   15.987083
 511 Q     0.6645    0     0.000   17.309891    7.842363   22.808994
 512 Q     0.6645    0     0.000   14.872145    6.443966   23.092453
 513 Q    -1.3290    0     0.000   15.779213    7.615596   22.563330
 514 Q     0.6645    0     0.000   31.709605   12.207631   22.431049
 515 Q     0.6645    0     0.000   33.353666    9.788781   22.525536
 516 Q    -1.3290    0     0.000   32.314317   10.847028   23.035762
 517 Q     0.6645    0     0.000   22.260974   21.070446    7.785672
 518 Q     0.6645    0     0.000   24.982179   21.032652    7.388829
 519 Q    -1.3290    0     0.000   23.583782   21.599570    7.199857
 520 Q     0.6645    0     0.000   24.037316   35.867002   21.089344
 521 Q     0.6645    0     0.000   25.775864   34.581988   23.262529
 522 Q    -1.3290    0     0.000   24.755412   35.678029   22.563330
 523 Q     0.6645    0     0.000   34.638680   16.554001   34.109557
 524 Q     0.6645    0     0.000   35.167803   13.662720   34.279632
 525 Q    -1.3290    0     0.000   34.241838   14.985528   34.109557
 526 Q     0.6645    0     0.000   37.567756   20.957063   35.432365
 527 Q     0.6645    0     0.000   38.607105   18.405933   35.300084
 528 Q    -1.3290    0     0.000   37.511064   19.445282   35.016625
 529 Q     0.6645    0     0.000   31.577324   23.262529   30.178926
 530 Q     0.6645    0     0.000   31.463940   20.352350   30.065543
 531 Q    -1.3290    0     0.000   31.615118   21.769645   30.783639
 532 Q     0.6645    0     0.000   19.067337   14.815453    3.647171
 533 Q     0.6645    0     0.000   19.672049   11.961966    3.231432
 534 Q    -1.3290    0     0.000   18.821672   13.190288    3.741658
 535 Q     0.6645    0     0.000   39.608660    8.503768   27.230954
 536 Q     0.6645    0     0.000   37.964598   10.582466   28.648248
 537 Q    -1.3290    0     0.000   39.325201    9.788781   28.138022
 538 Q     0.6645    0     0.000   25.057769   24.434159    1.322808
 539 Q     0.6645    0     0.000   27.382132   26.267193    0.359048
 540 Q    -1.3290    0     0.000   26.550652   24.887693    0.642507
 541 Q     0.6645    0     0.000   15.930391   26.739625   34.374118
 542 Q     0.6645    0     0.000   18.651597   27.249851   34.374118
 543 Q    -1.3290    0     0.000   17.347686   26.739625   35.016625
 544 Q     0.6645    0     0.000    5.366822   24.982179    6.330583
 545 Q     0.6645    0     0.000    2.929076   23.489296    6.973089
 546 Q    -1.3290    0     0.000    4.497548   23.923933    7.105370
 547 Q     0.6645    0     0.000   26.758522   28.704940   30.500180
 548 Q     0.6645    0     0.000   28.931707   29.668700   32.352111
 549 Q    -1.3290    0     0.000   28.100228   28.572659   31.407248
 550 Q     0.6645    0     0.000   33.372564   10.317905   27.268748
 551 Q     0.6645    0     0.000   33.202488   12.094247   29.536419
 552 Q    -1.3290    0     0.000   33.939481   11.243870   28.440378
 553 Q     0.6645    0     0.000   24.282981    8.957302   38.437030
 554 Q     0.6645    0     0.000   26.380577    7.143165   38.852769
 555 Q    -1.3290    0     0.000   24.944385    7.766774   39.136228
 556 Q     0.6645    0     0.000   17.234302   28.837221    6.708528
 557 Q     0.6645    0     0.000   15.363473   30.934817    7.275446
 558 Q    -1.3290    0     0.000   16.478412   30.216721    6.425069
 559 Q     0.6645    0     0.000   21.769645   29.309652   36.528406
 560 Q     0.6645    0     0.000   22.733405   27.004186   38.172468
 561 Q    -1.3290    0     0.000   22.582227   28.572659   37.737831
 562 Q     0.6645    0     0.000   23.186940   16.629590    0.415740
 563 Q     0.6645    0     0.000   22.109796   18.103576    2.588925
 564 Q    -1.3290    0     0.000   23.186940   17.215405    1.870829
 565 Q     0.6645    0     0.000   16.478412   14.966631    9.146274
 566 Q     0.6645    0     0.000   17.990193   13.927282    7.105370
 567 Q    -1.3290    0     0.000   17.725631   14.739864    8.371487
 568 Q     0.6645    0     0.000   22.544433   36.074872   16.950843
 569 Q     0.6645    0     0.000   20.163378   36.188255   18.802775
 570 Q    -1.3290    0     0.000   21.353905   35.564646   17.952398
 571 Q     0.6645    0     0.000   18.046885   18.953953    1.209425
 572 Q     0.6645    0     0.000   16.742974   18.443727    3.533788
 573 Q    -1.3290    0     0.000   17.971296   18.783878    2.740103
 574 Q     0.6645    0     0.000   35.772516   20.125583   13.795001
 575 Q     0.6645    0     0.000   36.603995   21.996412   15.817008
 576 Q    -1.3290    0     0.000   36.698482   21.259419   14.418610
 577 Q     0.6645    0     0.000    9.656501    9.713192   16.591795
 578 Q     0.6645    0     0.000    6.727425    9.864370   16.894152
 579 Q    -1.3290    0     0.000    8.031336    9.259658   16.176056
 580 Q     0.6645    0     0.000   32.578879   18.311446   27.004186
 581 Q     0.6645    0     0.000   30.859228   17.139816   29.063988
 582 Q    -1.3290    0     0.000   31.199378   18.009090   27.760077
 583 Q     0.6645    0     0.000   34.752064   15.117809   25.492406
 584 Q     0.6645    0     0.000   37.170913   16.724076   25.171152
 585 Q    -1.3290    0     0.000   35.678029   16.421720   25.624686
 586 Q     0.6645    0     0.000    7.747877   34.166249   30.537974
 587 Q     0.6645    0     0.000    5.933740   32.503290   29.139577
 588 Q    -1.3290    0     0.000    7.313240   32.805646   29.838776
 589 Q     0.6645    0     0.000   20.144481   25.246741    1.851932
 590 Q     0.6645    0     0.000   21.164933   24.358570    4.176295
 591 Q    -1.3290    0     0.000   21.316111   24.944385    2.777897
 592 Q     0.6645    0     0.000   20.276761    1.511781    9.202966
 593 Q     0.6645    0     0.000   22.034207    4.006219    9.599809
 594 Q    -1.3290    0     0.000   21.335008    2.570028    9.958857
 595 Q     0.6645    0     0.000   34.109557    4.327473   11.527329
 596 Q     0.6645    0     0.000   31.917474    4.346370   13.417056
 597 Q    -1.3290    0     0.000   33.467050    4.327473   12.963521
 598 Q     0.6645    0     0.000   19.350796   32.163139   26.021529
 599 Q     0.6645    0     0.000   21.164933   33.656022   24.264084
 600 Q    -1.3290    0     0.000   19.879919   32.730057   24.604234
 601 Q     0.6645    0     0.000   22.317666   37.832317   24.660926
 602 Q     0.6645    0     0.000   22.563330   39.911016   26.890803
 603 Q    -1.3290    0     0.000   22.015309   38.569310   26.134912
 604 Q     0.6645    0     0.000   27.835666   11.772994   10.525775
 605 Q     0.6645    0     0.000   26.720728    9.448631    8.995096
 606 Q    -1.3290    0     0.000   27.571104   10.828131    9.240761
 607 Q     0.6645    0     0.000   27.287645   29.252961   10.015549
 608 Q     0.6645    0     0.000   29.082885   30.273413   12.094247
 609 Q    -1.3290    0     0.000   28.213611   29.139577   11.319460
 610 Q     0.6645    0     0.000    6.462863   16.516206   18.953953
 611 Q     0.6645    0     0.000    5.763665   19.237412   19.672049
 612 Q    -1.3290    0     0.000    5.650281   17.876809   18.821672
 613 Q     0.6645    0     0.000    3.892836   32.692262   15.212295
 614 Q     0.6645    0     0.000    2.040904   30.613563   14.758761
 615 Q    -1.3290    0     0.000    2.891281   31.596221   15.665830
 616 Q     0.6645    0     0.000   14.361919   34.903242   14.683172
 617 Q     0.6645    0     0.000   14.702069   37.624447   14.626480
 618 Q    -1.3290    0     0.000   14.550891   36.207153   15.344576
 619 Q     0.6645    0     0.000   31.218276   30.953714   23.980625
 620 Q     0.6645    0     0.000   34.166249   30.367899   24.320775
 621 Q    -1.3290    0     0.000   32.843440   31.199378   23.867241
 622 Q     0.6645    0     0.000   36.792968   27.004186   26.493960
 623 Q     0.6645    0     0.000   38.588208   29.347447   26.966392
 624 Q    -1.3290    0     0.000   37.340988   28.534865   26.380577
 625 Q     0.6645    0     0.000   19.445282   13.114699   33.580433
 626 Q     0.6645    0     0.000   20.314556   12.415501   30.802536
 627 Q    -1.3290    0     0.000   20.012200   13.379261   32.011961

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.126188261349     0.00000000     0.00000000
 H      1   2   0     1.107971118757   106.77845183     0.00000000
 C      1   2   3     1.513505863880   117.32781675   233.07863006
 H      4   1   2     1.122363577456   107.17103528   197.43393961
 H      4   1   2     1.109864856638   115.82669218   314.93716262
 C      4   1   2     1.542886904475   111.48570565    79.22772542
 H      7   4   1     1.095171219490   118.27770980    54.34202017
 H      7   4   1     1.108873302050   104.59110903   298.40205731
 C      7   4   1     1.493787133430   111.06800897   176.53174843
 H     10   7   4     1.100272693472   114.04574455    30.25895368
 H     10   7   4     1.079861102179   110.48432279   275.21164207
 O     10   7   4     1.450000000000   117.12358632   153.05527212
 H     13  10   7     0.957548954362   104.51538299   274.23669086
 O      1   2   3     1.430244734302   105.12943706   112.89474159
 H     15   1   2     0.979081201944   104.95633322   298.48641812
 O     12  10   7     2.570758642891   128.94603966   104.14803480
 H     17  12  10     0.926606712689   115.31592218   158.59412787
 H     17  12  10     0.963379468330    85.36337329    61.19751911
 O     14  13  10     2.175155166879   171.45552303   342.53518214
 H     20  14  13     0.970618359604    80.47677653   218.91598337
 H     20  14  13     0.986052736926   154.00917978   125.17782114
 O      2   1   3     2.850157890363   131.16037210   320.63304812
 H     23   2   1     0.974371592361    58.29500676    49.22395047
 H     23   2   1     0.965401470892    53.38808179   210.45817172
 O     22  20  14     2.623928352680    84.11688358   340.45008628
 H     26  22  20     0.974114982946    94.79367375   263.75772415
 H     26  22  20     0.996293129556    31.06837198    14.49656348
 O      8   7   4     2.929197842414   159.39219009   110.02274012
 H     29   8   7     0.953834367173    59.81713971   121.82228644
 H     29   8   7     0.947048045244    76.77806575   239.54124402
 O     13  10   7     2.870156790142   137.60510892   128.12607525
 H     32  13  10     0.949842092140   109.06975393     4.60103592
 H     32  13  10     0.956033472217    14.53033930   313.01711310
 O     30  29   8     3.075402412693    86.46832352   142.90612588
 H     35  30  29     0.937229961109    82.32800790   101.25887340
 H     35  30  29     1.004440142567    30.42031602   283.67792332
 O     26  22  20     2.584376133615   132.08851194    94.94871146
 H     38  26  22     0.965608616366     2.66346614   259.15485152
 H     38  26  22     0.966281532474   106.14968108   337.17418676
 O     23   2   1     2.820000000000   150.64747181   313.77906754
 H     41  23   2     0.978672570373    87.94427752   285.25330070
 H     41  23   2     1.001848291909    22.72971816   148.06434858
 O     21  20  14     2.421672975445   146.84759807   317.51520994
 H     44  21  20     0.968194195397   121.54655250   312.22487335
 H     44  21  20     0.965608616366   102.06067049    62.04642552
 O     29   8   7     2.712452764566   116.10519214   322.00208171
 H     47  29   8     0.940053189984    18.78699155   130.38747352
 H     47  29   8     0.973498844375   106.74314979   228.08664252
 O     32  13  10     2.862638642931   135.38049894   125.10840938
 H     50  32  13     0.963016095400     9.81708788   239.32486395
 H     50  32  13     0.974474217206    97.06699470     5.28044734
 O     19  17  12     2.714774392100    97.62436114   228.40795155
 H     53  19  17     0.971750996912   125.10232095   184.79305560
 H     53  19  17     0.950420959365    29.62031904   130.46667266
 O     33  32  13     2.097260117391   150.84611655   240.31396868
 H     56  33  32     0.983920728514   105.13563869   198.73847107
 H     56  33  32     0.946308617735   100.61820951   303.42011985
 O     15   1   2     2.576683915423   140.92083578   120.70008352
 H     59  15   1     0.937549998667    25.94474330   352.40222943
 H     59  15   1     0.977803661274   123.42366767   308.59339480
 O     24  23   2     3.314724724619   101.56493875   152.88380721
 H     62  24  23     0.983717439105    79.58442608    16.27582502
 H     62  24  23     0.973396116697    25.85358804   246.29310715
 O     19  17  12     1.869384925584   152.49023098   303.95722008
 H     65  19  17     0.960572745814   139.46827484    24.42579899
 H     65  19  17     0.945409963984   107.58337153   188.46686747
 O     30  29   8     1.845318400710   159.53134277   224.70030427
 H     68  30  29     1.017742600071   102.91011185   334.51635440
 H     68  30  29     0.947734139936   109.52136820    87.55679366
 O     66  65  19     2.368417192979   152.86314435   258.61170616
 H     71  66  65     0.973550204150    95.75472191    42.94779716
 H     71  66  65     1.009653405877    89.43452792   155.94226096
 O     58  56  33     2.820673678397    87.97754864    67.85232898
 H     74  58  56     0.960416576283    54.43078630   170.62508409
 H     74  58  56     1.012620363216    53.79577890     4.85495083
 O     31  29   8     1.805020775504   170.87332862   101.63921120
 H     77  31  29     0.968968523741   104.01946768   315.01808659
 H     77  31  29     0.971905345185   131.62044503    97.52285650
 O     18  17  12     2.190821763631   172.81741518   302.11701764
 H     80  18  17     0.990000000000   110.70405595   306.00623917
 H     80  18  17     0.976370831191   127.85963330    61.15152125
 O     78  77  31     1.800749843815   145.63397381    15.46516729
 H     83  78  77     0.983107318659    96.85495167    22.88557764
 H     83  78  77     0.956033472217   145.30091347   249.89454129
 O     16  15   1     2.837798442455   107.57155054   152.09993831
 H     86  16  15     0.927200086281   151.06269832   142.86983427
 H     86  16  15     0.983920728514    79.23133875    32.45992666
 O     24  23   2     1.931942028116   157.18882360   104.14705691
 H     89  24  23     1.004290794541   114.84443858   133.89883291
 H     89  24  23     0.973139250056   134.71645623   303.18305945
 O     22  20  14     1.601780259586   157.43259189    30.29244334
 H     92  22  20     0.942443632267   111.70959496   102.29747341
 H     92  22  20     0.992421281513   122.36277699   335.73956378
 O     16  15   1     2.019579164083   147.60450919   231.43056858
 H     95  16  15     0.982140519478   110.54194594   160.23119372
 H     95  16  15     0.955719624158    90.13654930   257.97828108
 O     27  26  22     2.155411793602   156.29711428   321.76060873
 H     98  27  26     0.965712172441   123.79226761   146.45296853
 H     98  27  26     0.924662100445    96.52843930   250.35694543
 O     99  98  27     1.857875130357   164.81143135   184.46402194
 H    101  99  98     0.996995486449    82.51786957   338.43930541
 H    101  99  98     0.966281532474   164.86990979   230.76310785
 Q     35  30  29     2.041274111921   103.62853928   206.24955841
 Q    104  35  30     1.552997102380   134.49626501   192.65076401
 Q    104  35  30     0.841189633793   157.99411119   182.90888208
 Q     68  30  29     1.895758423428   122.65114628   185.43846252
 Q    107  68  30     1.491878011099   140.91459433   250.19730149
 Q    108 107  68     0.811788149704    25.52317832   116.50473350
 Q     63  62  24     2.237744400060   158.42655845   228.29393349
 Q    110  63  62     1.516113452219    79.83415994   229.60669198
 Q    111 110  63     0.837914076741    25.32340651     6.30464710
 Q     75  74  58     5.845117620716    96.67163662   150.64357225
 Q    113  75  74     1.550516043129   113.88632722   257.31604813
 Q    113  75  74     0.826619622317   111.03020267   281.30657048
 Q     52  50  32     4.610965191801   121.54300036   148.84099835
 Q    116  52  50     1.435479014127   145.61716656    43.30391515
 Q    117 116  52     0.792022726947    29.00864063   343.42938281
 Q     61  59  15     5.345109914679   151.63562745   211.09816659
 Q    119  61  59     1.643836974885    52.21156338   191.30658907
 Q    119  61  59     0.873384222436    32.87347519   167.43092987
 Q     38  26  22     7.100732356595   109.79679074    83.02934992
 Q    122  38  26     1.490167775789    70.72562156   345.56404945
 Q    122  38  26     0.823528991597    60.75999841    11.67766204
 Q    110  63  62     4.255596315442    91.60965442    21.92770069
 Q    125 110  63     1.544991909364   116.22583737   105.52296805
 Q    126 125 110     0.844748483278    24.79657025   347.07764664
 Q    114 113  75     3.820746000456   109.83776254    77.82268178
 Q    128 114 113     1.541687387248    75.84973714    37.13089230
 Q    129 128 114     0.842436941260    23.96629609   238.27407275
 Q     95  16  15     3.324906013709    97.06755962   346.74146684
 Q    131  95  16     1.399642811577   121.90459247   289.82384245
 Q    132 131  95     0.792716847304    28.61510509   236.41108283
 Q    132 131  95     5.921224535516   123.54368103   253.56358929
 Q    134 132 131     1.447100549375     6.35225430    94.27483356
 Q    135 134 132     0.810493676718    27.19637532   245.15721978
 Q    105 104  35     3.988408203783   124.98617203   110.28234377
 Q    137 105 104     1.508310312900    34.74880533    25.07707575
 Q    137 105 104     0.820304821393    33.46930495    70.81260153
 Q    105 104  35     3.971511047448   102.56904741   296.57820697
 Q    140 105 104     1.514760707175    75.65005150   260.43093438
 Q    141 140 105     0.839106667832    25.55515061    78.50516416
 Q     79  77  31     4.970050301556   175.76030446   353.48745335
 Q    143  79  77     1.622004932175    65.21793088   100.27993180
 Q    144 143  79     0.862322445492    23.21939226    26.02271207
 Q    126 125 110     2.234009847785   123.57118699   300.17203771
 Q    146 126 125     1.485967698168    66.84798318   149.77031712
 Q    147 146 126     0.814248119433    25.26578682   131.67138185
 Q     94  92  22     2.565462921190   153.28290501   219.21778792
 Q    149  94  92     1.543955957921    65.75383404   159.04068907
 Q    150 149  94     0.832225930863    23.80554032    59.60361175
 Q     50  32  13     3.376521879094   127.94633026   141.24281441
 Q    152  50  32     1.602529250903    52.50924777   304.42666552
 Q    152  50  32     0.853053339481    75.39483633   306.56916045
 Q    124 122  38     2.038087338658    90.66909362     9.58856500
 Q    155 124 122     1.571177902085   146.81356876   351.46235393
 Q    155 124 122     0.859883713068   170.11485601   326.73899776
 Q    121 119  61     2.351297514140   133.19324672   307.38847445
 Q    158 121 119     1.434224529145   161.88287213   202.72623818
 Q    159 158 121     0.798122797569    28.06378514   239.27146694
 Q    133 132 131     3.908414000589   146.09341798   142.07162251
 Q    161 133 132     1.610155272016    85.15703427   175.23825638
 Q    161 133 132     0.875214259482   109.08734166   174.56102601
 Q     75  74  58     3.133257091271   136.41653575   284.57994114
 Q    164  75  74     1.551837620371   112.75502025    17.43799042
 Q    164  75  74     0.825893455598   136.08095843    21.01767328
 Q     53  19  17     4.458261993199   104.47851998   288.04614816
 Q    167  53  19     1.487447478064   109.25896325    78.67218266
 Q    167  53  19     0.817129120764   130.76893836    95.92186234
 Q    147 146 126     2.189726010258   140.15357000   290.32271714
 Q    170 147 146     1.472209224261   104.59072951   135.41959814
 Q    171 170 147     0.803305670340    29.34340952    29.12308569
 Q    125 110  63     3.618203974350    99.57682493   352.20265819
 Q    173 125 110     1.453650576996   108.55862983   335.12058293
 Q    174 173 125     0.811048703840    28.53145964   278.93333922
 Q     98  27  26     1.743272784162   120.90859759    17.56157762
 Q    176  98  27     1.644414789522   145.88323456   233.22686949
 Q    176  98  27     0.864927742647   166.65646848   245.83310125
 Q     52  50  32     2.551332984932   162.67412404   175.25465402
 Q    179  52  50     1.563777477776    68.51753598   220.03165583
 Q    179  52  50     0.834386001800    54.11552966   196.22651830
 Q    138 137 105     2.158170521530   150.78456337   259.53722454
 Q    182 138 137     1.533720965495   100.34326580    25.57873254
 Q    182 138 137     0.848704895709    90.52239939     0.16567507
 Q     81  80  18     3.828837943815    94.06947081   235.55684662
 Q    185  81  80     1.574484042472    82.24368194   174.47568493
 Q    185  81  80     0.843919427434    74.41365957   194.73425425
 Q    135 134 136     4.742847246117   114.96971415   198.27131377
 Q    188 135 134     1.532840500509    62.13979219   222.71535051
 Q    188 135 134     0.824621125124    85.77706107   219.31272938
 Q     36  35  30     2.704865985590   126.71611390   295.61647407
 Q    191  36  35     1.483981131956   107.12883931   235.73292487
 Q    192 191  36     0.813019064967    26.92708219   119.29418894
 Q    159 158 121     5.060602730901    95.08733192   124.43904065
 Q    194 159 158     1.578416928444    64.20966617   148.48585290
 Q    195 194 159     0.837436564762    23.59678359   128.89271888
 Q    120 119  61     4.039170706964   103.34815270   220.55184322
 Q    197 120 119     1.506154042587   110.25359054    54.80264886
 Q    198 197 120     0.825469563340    26.81409667   290.75257096
 Q    161 133 132     4.444018451807   109.33871121   271.01402962
 Q    200 161 133     1.449344679502   148.72747115   342.08422287
 Q    200 161 133     0.793599395161   124.76685406   355.84604885
 Q     93  92  22     2.323488756160   140.09977966   192.88013267
 Q    203  93  92     1.433387595872    69.14237888   212.00174884
 Q    204 203  93     0.800687204843    27.67442148   310.74555817
 Q    141 140 105     2.589845555241   179.29581617    75.93039896
 Q    206 141 142     1.555827753962   108.95745707   112.18334017
 Q    206 141 142     0.822070556583    95.41730138   131.82243711
 Q    188 135 134     2.722517217576    92.66374684    55.67807195
 Q    209 188 135     1.625976629598    77.22707096    71.72649888
 Q    210 209 188     0.877553417178    22.78853021   320.45953969
 Q    193 192 191     1.938994584830    92.49769615   225.38633579
 Q    212 193 192     1.441006592629   156.55347826   321.35557168
 Q    213 212 193     0.794040301244    28.32717812   139.32688107
 Q    162 161 133     2.312120239088   148.52738326   359.55830909
 Q    215 162 161     1.549741913997    79.17269623   184.24253123
 Q    216 215 162     0.845813218152    25.53061989    77.09485217
 Q     81  80  18     4.180095692685   142.83492341   118.12226309
 Q    218  81  80     1.600031249695    58.77307169    48.61555931
 Q    219 218  81     0.857088093489    22.35529074   358.76717204
 Q     41  23   2     1.843502101979    92.27537898    36.44057412
 Q    221  41  23     1.491241093854   162.05029670   206.45560015
 Q    222 221  41     0.832946576918    27.67705053   165.65610978
 Q     53  19  17     1.915358974187   114.33894821    55.75148885
 Q    224  53  19     1.605303709583   146.45019540   206.77789070
 Q    225 224  53     0.858719977641    21.96989507   197.40218341
 Q    210 209 188     2.456928977402   103.33938486   159.48895554
 Q    227 210 209     1.575595125659    58.23677164   291.84563522
 Q    228 227 210     0.853522114535    24.35790756   312.06201022
 Q    113  75  74     3.533977928624    66.87140437    22.01495413
 Q    230 113  75     1.581581486993   162.18618525    20.06384391
 Q    231 230 113     0.861742420912    24.01917510   270.85949130
 Q    113  75  74     2.770613650439    13.78953878   133.97858694
 Q    233 113 115     1.576356558650    87.05091659   293.39470048
 Q    234 233 113     0.848587060943    22.71740356   285.52328399
 Q     67  65  19     5.582150123384   149.95269638   134.71431336
 Q    236  67  65     1.470578117612    53.86980965   292.53812326
 Q    237 236  67     0.807279381627    28.29735355    59.45268080
 Q    195 194 159     3.156976401559   136.73002151   170.40886104
 Q    239 195 194     1.478512766262   160.77018443    67.47356731
 Q    240 239 195     0.827103379270    27.89418011   271.35246947
 Q    111 110  63     2.407176769579   147.32505048   228.19297368
 Q    242 111 110     1.557530096017    94.35802275   173.02543224
 Q    242 111 110     0.845399313934    75.19238923   189.74362235
 Q     62  24  23     1.970025380547   151.35769770   321.94812987
 Q    245  62  24     1.591100248256   141.82736092    80.85813512
 Q    246 245  62     0.827586853448    23.16608876   148.35826490
 Q    185  81  80     2.802034974800   106.81847405    39.17289958
 Q    248 185  81     1.515387739161    44.63809979   295.15260549
 Q    249 248 185     0.819328993750    23.77882899   346.04567358
 Q    177 176  98     4.823059195158   126.08139571   335.51467659
 Q    251 177 176     1.602279626033   123.95636037    31.26020601
 Q    252 251 177     0.860000000000    23.67380041    89.55409765
 Q    202 200 161     3.861152677634    93.66176812    86.02428915
 Q    254 202 200     1.574325252291   148.15260695    99.36171501
 Q    254 202 200     0.851234397801   124.12783627   104.00920720
 Q    146 126 125     2.330085835329   100.95017657   338.29268567
 Q    257 146 126     1.501032977652    75.68626989    75.42596616
 Q    257 146 126     0.808640834982    74.58301497   101.53236049
 Q    249 248 185     4.421017982320   157.16748706   211.85209320
 Q    260 249 248     1.647361526806    74.52694816   336.10758108
 Q    261 260 249     0.854751425854    19.88866936   259.94638609
 Q     78  77  31     2.895202928984   122.24562693   141.53684327
 Q    263  78  77     1.563617600310    55.13392452   167.97389941
 Q    264 263  78     0.848704895709    23.07236684   216.94022829
 Q    241 240 239     3.237684357685    84.08640785   249.54439355
 Q    266 241 240     1.493787133430   125.77961390   103.19748557
 Q    267 266 241     0.830662386292    27.05995805    67.88262812
 Q    120 119  61     2.337627001897   108.77538032   139.93687661
 Q    269 120 119     1.552320843125    65.95063567   136.11801263
 Q    270 269 120     0.850705589496    24.82914367    48.41859684
 Q    168 167  53     2.063734479045   105.27077813    21.40404932
 Q    272 168 167     1.527514320718    69.14231261   174.81960117
 Q    272 168 167     0.826438140456    67.30297213   201.68322027
 Q    193 192 191     1.974360656010    96.08656282   145.65130049
 Q    275 193 192     1.534959282848   159.51921205   134.17089373
 Q    275 193 192     0.846049643933   171.37121269    19.37277386
 Q    207 206 141     2.553761930956   138.39431814   265.90478306
 Q    278 207 206     1.684339633209    61.72940831     8.03993538
 Q    278 207 206     0.890954544295    53.50287691   347.19711253
 Q    174 173 125     1.988290723209   114.97845505    94.74343703
 Q    281 174 173     1.497765001594    88.23928721   169.52060784
 Q    281 174 173     0.832466215531    64.01868857   159.47271008
 Q    116  52  50     2.068888590524    96.16938421   225.30555210
 Q    284 116  52     1.458937969895    70.97567497   314.46949186
 Q    284 116  52     0.783007024234    64.73912299   343.18265950
 Q    160 159 158     2.057522782377   118.18408619   234.74216537
 Q    287 160 159     1.476888621393   139.37039786   232.94440302
 Q    288 287 160     0.808022276921    26.47609044   184.55465807
 Q    196 195 194     2.116246677493   111.05515196   207.99645194
 Q    290 196 195     1.402105559507   135.80781018   350.87322126
 Q    290 196 195     0.786193360440   160.20836382   327.60252426
 Q    143  79  77     2.935166094108    71.08788731   326.78632489
 Q    293 143  79     1.574833324514   171.25002815   121.58982531
 Q    294 293 143     0.837615663655    26.21751169   189.10328945
 Q     90  89  24     2.399166521940   178.65803896   251.35656097
 Q    296  90  89     1.538960688257    71.36182801   210.95712691
 Q    296  90  89     0.830060238778    57.61614135   233.28587292
 Q    285 284 116     2.826800311306    94.14645991   244.42606797
 Q    299 285 284     1.525254077195   113.14051186   359.69728686
 Q    300 299 285     0.826861536172    24.50212868    67.84425535
 Q    272 168 167     2.346252330846   129.38634666    20.21696041
 Q    302 272 168     1.422673539502    82.81308322   312.80147451
 Q    303 302 272     0.808269756950    28.68275901    35.16476275
 Q    236  67  65     3.771485118624    73.30340932    92.82363037
 Q    305 236  67     1.588363938145   113.30300173   236.77196515
 Q    305 236  67     0.859360227146    90.12021100   229.87947497
 Q     95  16  15     2.078797729458   106.17602057    31.60169211
 Q    308  95  16     1.514925740754   137.49860979   343.72040400
 Q    308  95  16     0.793158243984   159.08725570   318.01127621
 Q    153 152  50     2.264442536255   148.32243825   101.53879842
 Q    311 153 152     1.575372971712    66.26816028   229.27853678
 Q    311 153 152     0.846049643933    64.07799990   205.03621734
 Q    123 122  38     2.256944837607   169.80262482   289.87979693
 Q    314 123 124     1.394596715900    73.01233601   112.39726957
 Q    315 314 123     0.787972080724    30.00814868    61.51819328
 Q    271 270 269     1.995244345939    98.54141640    97.61319256
 Q    317 271 270     1.552707313050   149.31273348    12.63055852
 Q    317 271 270     0.828009661779   171.94941038     7.18415006
 Q    144 143  79     2.494373668880   167.42935410   133.05267520
 Q    320 144 145     1.548773708455    63.79560970   203.75023694
 Q    321 320 144     0.856796358536    25.84047722   301.75460673
 Q    302 272 168     3.263709545900    84.97817213    67.52407375
 Q    323 302 272     1.526630276131    30.95346173   254.60785212
 Q    324 323 302     0.822313808713    26.03312237   186.07602780
 Q     75  74  58     2.269911892563   164.52232269   101.88717863
 Q    326  75  74     1.514892735477   110.21122804   223.34429323
 Q    326  75  74     0.831925477432    86.05255409   219.46946175
 Q    210 209 188     3.241943861328   139.58967239   242.04272029
 Q    329 210 209     1.507381836165    71.22183675   168.34032236
 Q    330 329 210     0.835763124336    26.60692253   151.58268834
 Q    157 155 156     2.111894883748    94.34872162   267.67020669
 Q    332 157 155     1.587608264025   151.73538578   209.51916600
 Q    333 332 157     0.852115015711    23.40653155   218.73182618
 Q    216 215 162     2.236269214563   101.49430577   106.89676893
 Q    335 216 215     1.487313013457   157.80567803   303.89129609
 Q    336 335 216     0.804611707596    25.73612253   244.76038479
 Q    135 134 136     2.339102391944   145.30330617   153.37365200
 Q    338 135 134     1.544635879423    68.80972554   139.76018990
 Q    338 135 134     0.838152730712    61.31299985   114.80370901
 Q    183 182 138     2.491545704979   113.02419252    85.44411261
 Q    341 183 182     1.553994851986    81.58970029   149.23863137
 Q    341 183 182     0.827163828996    56.68969386   150.40946992
 Q     81  80  18     2.009228707738   129.80879178   237.98329626
 Q    344  81  80     1.537205256301    86.34116156   198.18812449
 Q    345 344  81     0.834925146345    25.93458631   286.85323258
 Q     38  26  22     1.928859766805   129.51063964   134.77848229
 Q    347  38  26     1.548192494492   151.13763349   288.23587080
 Q    347  38  26     0.845103543952   169.17883971   343.70222926
 Q    333 332 157     2.461991064159   135.10473736   102.10281679
 Q    350 333 332     1.477362514754    80.56100502   174.51944800
 Q    351 350 333     0.815046010971    25.45791980   312.34399329
 Q    273 272 168     2.384973794405   159.96430503    23.71593706
 Q    353 273 272     1.584676623163    84.42141680   109.26075047
 Q    354 353 273     0.859592926914    23.09565972   222.54475697
 Q    163 161 133     3.105945910669   135.60000673   134.43844394
 Q    356 163 161     1.494590244850    44.95061625   118.87321617
 Q    357 356 163     0.821218606706    24.73233211   162.39879370
 Q     92  22  20     1.761902380951   119.21097825   217.42380588
 Q    359  92  22     1.542919310917   151.31324208    59.99720433
 Q    360 359  92     0.836062198643    26.64341158   138.48595284
 Q    342 341 183     2.488955604265   135.11607833   165.93911447
 Q    362 342 341     1.544344521148    53.69414019   223.18559119
 Q    363 362 342     0.846994687114    25.28837752   311.63973195
 Q    295 294 293     2.023585926023    94.90744373   141.96183619
 Q    365 295 294     1.501632445041   115.23734900   151.57723859
 Q    365 295 294     0.823711114408   139.01635866   139.03652080
 Q    214 213 212     2.343266950221   111.63476747   146.33255860
 Q    368 214 213     1.521118009886   130.77997949   122.65575684
 Q    368 214 213     0.813756720402   155.94882316   117.92850782
 Q    279 278 207     2.102117979563   121.01160476   156.13044623
 Q    371 279 278     1.511489331752    71.43307681   152.08632822
 Q    371 279 278     0.828251169634    61.38656658   177.01966193
 Q    177 176  98     2.863599133957   152.57955315   224.91306595
 Q    374 177 176     1.494054885203    65.19960167   114.55788333
 Q    374 177 176     0.818352002503    47.78783955   135.85500557
 Q    254 202 200     2.625814159456    79.18445005   255.69012051
 Q    377 254 202     1.473974219585   127.34082576   185.68051633
 Q    378 377 254     0.821279489577    26.71748971   147.95650221
 Q    158 121 119     1.991331213033    55.36379102   317.13127227
 Q    380 158 121     1.536164053739   103.94321895   136.93992698
 Q    381 380 158     0.837257427557    24.44194001    91.38977701
 Q    237 236  67     3.151920049747   120.41663037   282.00111808
 Q    383 237 236     1.563777477776   144.48408348    44.94827407
 Q    384 383 237     0.864233764672    26.07654399    21.81481018
 Q    175 174 173     2.169539121565   111.92772693   109.13247411
 Q    386 175 174     1.608664041993   117.32190809   168.84172619
 Q    387 386 175     0.862438403598    22.68983508   162.94597191
 Q    178 176 177     2.096544776531   120.73315193   235.68183192
 Q    389 178 176     1.494054885203   131.23774367    23.80332019
 Q    390 389 178     0.822800097229    25.05859271   146.14900375
 Q     71  66  65     1.839130229212   132.80126886   267.61606485
 Q    392  71  66     1.540227255959   155.49864733   161.85608346
 Q    392  71  66     0.840059521701   167.30333229    86.05036935
 Q    378 377 254     3.138311648004    91.61289101   331.35143057
 Q    395 378 377     1.591602965566   101.33111199   109.19601884
 Q    395 378 377     0.866371744692    79.64545031   119.17636275
 Q    200 161 133     2.492749486009    64.48295945   127.74741740
 Q    398 200 161     1.614496825639    83.27341731   359.44705903
 Q    398 200 161     0.857146428564    77.40813442    21.98239906
 Q    218  81  80     2.628706906447   108.74198242   221.42951755
 Q    401 218  81     1.501532550430    71.47749291   155.96151485
 Q    401 218  81     0.831023465373    45.87564949   152.13114771
 Q    239 195 194     2.275851489004    88.07856550   188.13647106
 Q    404 239 195     1.556823689439    66.02492835   144.53637445
 Q    404 239 195     0.832646383527    84.39445843   132.19727129
 Q    232 231 230     1.990628041599   116.51823028   142.56859966
 Q    407 232 231     1.684606779044   139.57464700   310.15780652
 Q    407 232 231     0.882439799646   157.62858313   306.20365170
 Q    154 152  50     1.914497323059   104.93118183   106.52107462
 Q    410 154 152     1.608757284366   145.41217771    66.72815008
 Q    411 410 154     0.883345911860    24.60054119   198.59221421
 Q    286 284 116     2.217318199988    92.55843854    96.64341038
 Q    413 286 284     1.501199520384   145.10638169   158.67619997
 Q    414 413 286     0.839404550857    27.01697470   218.11795329
 Q    230 113  75     3.006492973549    99.58141678   186.92245872
 Q    416 230 113     1.478140724018    51.66237246   143.66052963
 Q    417 416 230     0.821035931004    27.22081700   130.81873370
 Q    267 266 241     1.985472236018   151.74551274    79.15656186
 Q    419 267 266     1.552481883952    70.52621421   282.69689535
 Q    420 419 267     0.818901703503    26.13986727   217.98241648
 Q    132 131  95     1.952588026185   118.72354111   119.22735480
 Q    422 132 131     1.549548321286    70.52763782   266.71181485
 Q    422 132 131     0.839821409587    65.83838247   240.54937125
 Q    240 239 195     2.561913347481   166.67189074    75.34606586
 Q    425 240 241     1.500533238552    78.84379572   119.11127539
 Q    425 240 241     0.830662386292    57.06540730   134.30438385
 Q    235 234 233     2.284928882920   111.98892206   217.54817843
 Q    428 235 234     1.482430436817   125.69585773   105.08680125
 Q    429 428 235     0.821948903521    27.17302564   199.86794882
 Q    205 204 203     2.143781705305    89.13210110   228.68698390
 Q    431 205 204     1.609627286051   108.82738451   322.99187177
 Q    431 205 204     0.850058821494   130.77280673   327.49891515
 Q     71  66  65     2.174419462753    57.61543917   299.58051723
 Q    434  71  66     1.547707982793   131.33972922   185.58310207
 Q    435 434  71     0.836480723030    24.41033278   205.59021577
 Q     67  65  19     2.054872258803   174.21417821   146.93399788
 Q    437  67  65     1.496963593412    96.03115152   223.35785941
 Q    437  67  65     0.823771813065    74.32664152   206.20294647
 Q    317 271 270     3.268531780479    85.59228664   312.21922639
 Q    440 317 271     1.589150716578    78.14580561   265.17309535
 Q    440 317 271     0.860523096727    75.54272147   289.23263752
 Q    196 195 194     2.272355605974    86.45090624    71.56036892
 Q    443 196 195     1.645205154380   117.61680871   337.55780141
 Q    444 443 196     0.893420393768    23.04117853   107.06567679
 Q    161 133 132     2.088779547966   100.10882871     3.92718930
 Q    446 161 133     1.468502638745    80.85895912   339.50840901
 Q    447 446 161     0.826438140456    27.72408567   302.76132917
 Q    268 267 266     2.136796667912   124.17371371   151.82862510
 Q    449 268 267     1.614125150043   162.53182857   256.41687928
 Q    449 268 267     0.860523096727   154.88338221   315.07936004
 Q    166 164  75     3.543811507403   107.16759383   107.70790758
 Q    452 166 164     1.588269498542     9.92455026   295.79917648
 Q    452 166 164     0.851528038294    30.84611599   319.27035222
 Q     53  19  17     2.205130381633    80.03433317   277.97214139
 Q    455  53  19     1.499666629621   150.57990245    69.82559760
 Q    456 455  53     0.825893455598    25.99099899   148.01075536
 Q    204 203  93     2.124005649710   116.89054561   125.23471464
 Q    458 204 203     1.613226580490    58.05853462   213.85751601
 Q    458 204 203     0.866890996608    54.02607514   185.89430181
 Q     50  32  13     1.995043859167   132.74327986   214.86940307
 Q    461  50  32     1.662828914832   119.98786922   183.60958947
 Q    462 461  50     0.882269800005    20.53986432   149.74357613
 Q    247 246 245     2.075909439258   125.08139963   218.43831925
 Q    464 247 246     1.588489848882   149.38125239   294.21244225
 Q    464 247 246     0.827707677867   150.54843015   338.31784691
 Q    260 249 248     2.422684461501    92.68851530   237.28552296
 Q    467 260 249     1.506054447887   159.52104625    12.91347960
 Q    467 260 249     0.823468275042   147.61407694   318.69923612
 Q    420 419 267     1.993062969402   153.01031383    83.76269184
 Q    470 420 419     1.533786165018    90.53418040    65.78149124
 Q    471 470 420     0.820060973343    24.17365202   255.28519045
 Q    370 368 214     2.204313952231   102.11278628   130.20765018
 Q    473 370 368     1.544635879423   118.46822034   127.96865528
 Q    474 473 370     0.819390017025    25.99658898   191.34908029
 Q    100  98  27     2.223533224398   152.86988299    19.67583107
 Q    476 100  98     1.581581486993    92.61259125   179.56110127
 Q    476 100  98     0.854926897460    68.93033085   174.84407340
 Q    236  67  65     2.787938306348    88.00858356   192.91703894
 Q    479 236  67     1.548579994705   105.64244571    24.70447547
 Q    479 236  67     0.845458455514   129.15774751    21.10302604
 Q    242 111 110     2.863634054833    83.90256871   350.37206444
 Q    482 242 111     1.503130067559    72.56366568    31.11558989
 Q    482 242 111     0.823043133742    97.33240493    23.91530930
 Q    361 360 359     1.970938862573    94.66090839   119.66835260
 Q    485 361 360     1.556438241627   143.09538584   328.95425937
 Q    485 361 360     0.846994687114   148.62661424    11.53280243
 Q    478 476 100     1.984263087395   108.41185379   282.29474012
 Q    488 478 476     1.569044295105   165.89272648   245.55038891
 Q    488 478 476     0.832225930863   167.04154499   140.13965862
 Q    203  93  92     2.504495957274   131.03630648    28.09844608
 Q    491 203  93     1.674694001900    72.63086375   352.87022806
 Q    492 491 203     0.880908621822    21.85754454   321.33186068
 Q    253 252 251     1.728149299106   108.92409283   218.09940140
 Q    494 253 252     1.545121354457   140.33861325   299.01734927
 Q    495 494 253     0.842674314311    26.09624947   209.74251508
 Q    421 420 419     2.043281674170   122.55950483   124.31745227
 Q    497 421 420     1.649090658515   130.20208624   177.78909866
 Q    497 421 420     0.866371744692   151.99789880   184.76275703
 Q    238 237 236     2.096210867255   127.66393214   165.48970017
 Q    500 238 237     1.459246380842   130.05588511   131.29882699
 Q    501 500 238     0.810123447383    26.40907967   186.94003349
 Q    101  99  98     2.198590457543    81.14609077    80.62644229
 Q    503 101  99     1.471597771132   117.90482482   143.38110334
 Q    503 101  99     0.819939022123   140.88051600   159.99896556
 Q    254 202 200     2.107747612975    93.47296131   316.12827447
 Q    506 254 202     1.560801076371    89.41305965   358.83298763
 Q    506 254 202     0.831624915452    70.31663846   344.17565649
 Q    469 467 260     2.007834654547   103.21236494   297.82537417
 Q    509 469 467     1.644779620496   153.30732425   260.32699465
 Q    509 469 467     0.876070773397   173.41477620   216.79157727
 Q     74  58  56     1.907301759030   140.67874667    55.94128649
 Q    512  74  58     1.494724054801   135.59474686   110.80425341
 Q    512  74  58     0.829095893127   161.50932140   107.50127138
 Q    439 437  67     2.725233934913   102.47384323   273.26822888
 Q    515 439 437     1.548483128742   115.19880601   259.98970619
 Q    516 515 439     0.830060238778    23.15426030   142.77215495
 Q    265 264 263     1.937240305176   106.22170493   212.77131594
 Q    518 265 264     1.455369368923   132.16848364    54.34931365
 Q    519 518 265     0.804735981549    26.22860898   180.90202638
 Q    382 381 380     3.171545364645   130.58676413   199.99255414
 Q    521 382 381     1.622128231676   121.24467808   181.78013697
 Q    521 382 381     0.873384222436   134.10394865   204.34905804
 Q    299 285 284     2.385728400300    55.42399978   160.99947569
 Q    524 299 285     1.558011553231   118.68089764   298.37005525
 Q    524 299 285     0.856154191720   116.12504315   326.19374930
 Q    306 305 236     2.197384809268   150.31529923   191.24357481
 Q    527 306 305     1.459417692095    71.06357724    44.59933526
 Q    528 527 306     0.813265024454    27.68626999   300.19754672
 Q    394 392 393     1.818955744376    96.94257535   117.22620848
 Q    530 394 392     1.542335890784   133.20962912    23.41422590
 Q    531 530 394     0.844570896965    24.78760671   192.55652259
 Q    336 335 216     2.601441907866    84.01991014    84.08271487
 Q    533 336 335     1.559134375222    92.46578072   113.82061538
 Q    534 533 336     0.835404093837    24.53510264   291.36358537
 Q    402 401 218     2.640037878516   112.00812121   205.02920914
 Q    536 402 401     1.590408752491   112.69972066    54.48504089
 Q    536 402 401     0.845754101379   124.98137632    32.21926130
 Q    338 135 134     3.377173374288   123.44647069   327.08395404
 Q    539 338 135     1.647391878091    98.96009324    74.16245710
 Q    540 539 338     0.865447860937    21.57945442   177.33805345
 Q    148 147 146     1.954507610627   116.37924173   164.54401858
 Q    542 148 147     1.465093853649   155.48997341   267.54101039
 Q    543 542 148     0.815230028888    26.75679730   181.72702006
 Q    200 161 133     2.001474456495    58.00390630   209.54175932
 Q    545 200 161     1.550419298126   108.21916178   159.99478279
 Q    545 200 161     0.832646383527   100.87089141   135.87369771
 Q    485 361 360     2.158842282336    83.69070070   267.04370234
 Q    548 485 361     1.594678651014    87.30452321   207.98434892
 Q    548 485 361     0.859883713068   102.06761164   227.21883220
 Q    517 516 515     2.325854681617    94.15853009   212.00565835
 Q    551 517 516     1.526990504227   131.95537930   153.10844939
 Q    552 551 517     0.831264097625    24.60247622   248.39170863
 Q    415 414 413     1.941777536177   104.02472986   256.29675516
 Q    554 415 414     1.483947438422   124.14614335    93.21315971
 Q    554 415 414     0.810123447383   150.29070644   100.94222278
 Q    339 338 135     1.930284953057    96.79938498   100.63717911
 Q    557 339 338     1.517300233968    98.05505668   205.53736879
 Q    558 557 339     0.833666600027    25.58409031    41.03383863
 Q    485 361 360     2.212894032709    78.53805718   118.97155545
 Q    560 485 361     1.582845538895   115.79508226    85.18782719
 Q    560 485 361     0.864060183089   114.92142670   111.48987405
 Q    354 353 273     2.223015969353   147.25662081   137.55846475
 Q    563 354 353     1.501932089011    86.63632764   223.75391860
 Q    563 354 353     0.830060238778    64.19670977   211.62848071
 Q    263  78  77     2.121367483488    66.20907612   338.82573066
 Q    566 263  78     1.452205219657    80.21430151   218.73912568
 Q    566 263  78     0.786193360440    59.05942165   232.56811150
 Q    382 381 380     2.049878045153    87.90971129   222.18341303
 Q    569 382 381     1.597372843140   160.97719898   238.42281971
 Q    570 569 382     0.841605608346    21.05538120   242.05266372
 Q    564 563 354     2.314713805204   102.23912608   163.19335051
 Q    572 564 563     1.435931753253    98.02646868   137.28339335
 Q    573 572 564     0.794543894319    27.31455957    20.69790092
 Q    457 456 455     2.063249863686   151.79553707   161.69377769
 Q    575 457 456     1.522694979305   142.47668834   187.48758849
 Q    576 575 457     0.837973746605    25.05616611   211.85911540
 Q     35  30  29     1.608384282440   161.34310240   321.99350424
 Q    578  35  30     1.560288434874   134.42763137   231.00450040
 Q    579 578  35     0.850235261560    29.38793664   193.50382196
 Q    531 530 394     2.034428666727   123.35007458    42.61311878
 Q    581 531 530     1.549386975549    58.79536488   197.90827910
 Q    581 531 530     0.847643793111    58.31017364   226.14968055
 Q    581 531 530     2.195130975591   148.30283090   132.19026843
 Q    584 581 531     1.545897797398    92.89688056   270.78587761
 Q    585 584 581     0.841011296000    23.96925853     6.05601436
 Q    170 147 146     2.065260274154   155.96339241   323.56586680
 Q    587 170 147     1.497865147468    94.78037556    71.75405262
 Q    588 587 170     0.833906469576    26.75016672   326.20189296
 Q    338 135 134     2.279605228982    98.29847463   278.16354544
 Q    590 338 135     1.423165485810    77.26265413   197.37320093
 Q    590 338 135     0.806287789812    71.72376109   168.80186227
 Q    276 275 193     2.433207759317   139.43104847   318.17132599
 Q    593 276 275     1.628312009413    70.64490843   112.50150716
 Q    594 593 276     0.866371744692    22.06496758    25.78046089
 Q    219 218  81     2.944061820003   132.44180610   105.60369112
 Q    596 219 218     1.531567824159    46.84083982   168.20303256
 Q    596 219 218     0.832586331860    28.37944760   139.28174876
 Q    490 488 489     2.048560470184    96.72342097   217.57065074
 Q    599 490 488     1.552610704588   150.11205535   180.12684398
 Q    599 490 488     0.854926897460   170.37192295   128.50330002
 Q    523 521 382     2.048365201813    98.40828854   140.32741853
 Q    602 523 521     1.618425160457   136.28431660   222.68029094
 Q    603 602 523     0.864985549012    22.78198338   230.52770298
 Q     80  18  17     1.911439248315   113.96616239   170.89584352
 Q    605  80  18     1.586537109557   136.18941222   229.31265953
 Q    605  80  18     0.855569985448   154.98768289   204.53071820
 Q    190 188 135     2.259336185697   116.77146552   224.87545864
 Q    608 190 188     1.550516043129   132.07363521   333.13803630
 Q    608 190 188     0.848410278108   152.68432089   309.00129306
 Q    106 104  35     2.272201575565   110.38579971   255.02893469
 Q    611 106 104     1.534568343216   138.51251952   244.39933849
 Q    611 106 104     0.841546195999   156.96513663   210.86635427
 Q    427 425 240     2.340427311411    80.10742569   112.46215103
 Q    614 427 425     1.492648652564   154.76323458    79.85642117
 Q    614 427 425     0.821522975942   163.23587756     4.34832007
 Q    404 239 195     2.039460713032    68.51749862   312.76024019
 Q    617 404 239     1.451516448408   123.46971594    11.72464202
 Q    617 404 239     0.780128194594    99.85444675    27.81099390
 Q    391 390 389     2.014224416494    86.43682099   125.71282548
 Q    620 391 390     1.600656115473   165.07414612   247.82461097
 Q    621 620 391     0.860929730001    22.66828879   195.39666977
 Q    502 501 500     2.079038239187   127.58051598   179.75331065
 Q    623 502 501     1.581960808617   133.96848873   108.63348204
 Q    624 623 502     0.846522297403    22.44708387   153.94198593
 Q    130 129 128     1.881727929325   129.23656065   150.85657135
 Q    626 130 129     1.584108582137   146.09822348   308.32348804
 Q    627 626 130     0.833846508657    24.38163453   169.19057105

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.128187389186     0.00000000     0.00000000
 H      1   2   0     2.093761978745   106.77845183     0.00000000
 C      1   2   3     2.860111584818   117.32781675   233.07863006
 H      4   1   2     2.120959784080   107.17103528   197.43393961
 H      4   1   2     2.097340624710   115.82669218   314.93716262
 C      4   1   2     2.915633705071   111.48570565    79.22772542
 H      7   4   1     2.069573674589   118.27770980    54.34202017
 H      7   4   1     2.095466858092   104.59110903   298.40205731
 C      7   4   1     2.822848584557   111.06800897   176.53174843
 H     10   7   4     2.079214063294   114.04574455    30.25895368
 H     10   7   4     2.040641745793   110.48432279   275.21164207
 O     10   7   4     2.740102894186   117.12358632   153.05527212
 H     13  10   7     1.809505283567   104.51538299   274.23669086
 O      1   2   3     2.702770852315   105.12943706   112.89474159
 H     15   1   2     1.850195334545   104.95633322   298.48641812
 O     12  10   7     4.858029791476   128.94603966   104.14803480
 H     17  12  10     1.751032920835   115.31592218   158.59412787
 H     17  12  10     1.820523358187    85.36337329    61.19751911
 O     14  13  10     4.110447564185   171.45552303   342.53518214
 H     20  14  13     1.834202880207    80.47677653   218.91598337
 H     20  14  13     1.863369626394   154.00917978   125.17782114
 O      2   1   3     5.386017851221   131.16037210   320.63304812
 H     23   2   1     1.841295462235    58.29500676    49.22395047
 H     23   2   1     1.824344389270    53.38808179   210.45817172
 O     22  20  14     4.958505981597    84.11688358   340.45008628
 H     26  22  20     1.840810540717    94.79367375   263.75772415
 H     26  22  20     1.882721163968    31.06837198    14.49656348
 O      8   7   4     5.535381714235   159.39219009   110.02274012
 H     29   8   7     1.802485731079    59.81713971   121.82228644
 H     29   8   7     1.789661441176    76.77806575   239.54124402
 O     13  10   7     5.423810294783   137.60510892   128.12607525
 H     32  13  10     1.794941424615   109.06975393     4.60103592
 H     32  13  10     1.806641437353    14.53033930   313.01711310
 O     30  29   8     5.811668311591    86.46832352   142.90612588
 H     35  30  29     1.771107951001    82.32800790   101.25887340
 H     35  30  29     1.898116787368    30.42031602   283.67792332
 O     26  22  20     4.883763119575   132.08851194    94.94871146
 H     38  26  22     1.824735837486     2.66346614   259.15485152
 H     38  26  22     1.826007464641   106.14968108   337.17418676
 O     23   2   1     5.329027697658   150.64747181   313.77906754
 H     41  23   2     1.849423132785    87.94427752   285.25330070
 H     41  23   2     1.893218899444    22.72971816   148.06434858
 O     21  20  14     4.576298709509   146.84759807   317.51520994
 H     44  21  20     1.829621873752   121.54655250   312.22487335
 H     44  21  20     1.824735837486   102.06067049    62.04642552
 O     29   8   7     5.125792876227   116.10519214   322.00208171
 H     47  29   8     1.776443080390    18.78699155   130.38747352
 H     47  29   8     1.839646207558   106.74314979   228.08664252
 O     32  13  10     5.409603055519   135.38049894   125.10840938
 H     50  32  13     1.819836682865     9.81708788   239.32486395
 H     50  32  13     1.841489395087    97.06699470     5.28044734
 O     19  17  12     5.130180116451    97.62436114   228.40795155
 H     53  19  17     1.836343254529   125.10232095   184.79305560
 H     53  19  17     1.796035325138    29.62031904   130.46667266
 O     33  32  13     3.963247253465   150.84611655   240.31396868
 H     56  33  32     1.859340714380   105.13563869   198.73847107
 H     56  33  32     1.788264125689   100.61820951   303.42011985
 O     15   1   2     4.869226933830   140.92083578   120.70008352
 H     59  15   1     1.771712734338    25.94474330   352.40222943
 H     59  15   1     1.847781132553   123.42366767   308.59339480
 O     24  23   2     6.263921938867   101.56493875   152.88380721
 H     62  24  23     1.858956553071    79.58442608    16.27582502
 H     62  24  23     1.839452080379    25.85358804   246.29310715
 O     19  17  12     3.532625548234   152.49023098   303.95722008
 H     65  19  17     1.815219421297   139.46827484    24.42579899
 H     65  19  17     1.786565916210   107.58337153   188.46686747
 O     30  29   8     3.487146407228   159.53134277   224.70030427
 H     68  30  29     1.923254788960   102.91011185   334.51635440
 H     68  30  29     1.790957972246   109.52136820    87.55679366
 O     66  65  19     4.475659865601   152.86314435   258.61170616
 H     71  66  65     1.839743263466    95.75472191    42.94779716
 H     71  66  65     1.907968427289    89.43452792   155.94226096
 O     58  56  33     5.330300765330    87.97754864    67.85232898
 H     74  58  56     1.814924303654    54.43078630   170.62508409
 H     74  58  56     1.913575164110    53.79577890     4.85495083
 O     31  29   8     3.410994931740   170.87332862   101.63921120
 H     77  31  29     1.831085142260   104.01946768   315.01808659
 H     77  31  29     1.836634930495   131.62044503    97.52285650
 O     18  17  12     4.140053141497   172.81741518   302.11701764
 H     80  18  17     1.870828872582   110.70405595   306.00623917
 H     80  18  17     1.845073476099   127.85963330    61.15152125
 O     78  77  31     3.402924040512   145.63397381    15.46516729
 H     83  78  77     1.857803592518    96.85495167    22.88557764
 H     83  78  77     1.806641437353   145.30091347   249.89454129
 O     16  15   1     5.362661879508   107.57155054   152.09993831
 H     86  16  15     1.752154234420   151.06269832   142.86983427
 H     86  16  15     1.859340714380    79.23133875    32.45992666
 O     24  23   2     3.650841339751   157.18882360   104.14705691
 H     89  24  23     1.897834560501   114.84443858   133.89883291
 H     89  24  23     1.838966672776   134.71645623   303.18305945
 O     22  20  14     3.026926017339   157.43259189    30.29244334
 H     92  22  20     1.780960361642   111.70959496   102.29747341
 H     92  22  20     1.875404431535   122.36277699   335.73956378
 O     16  15   1     3.816451525891   147.60450919   231.43056858
 H     95  16  15     1.855976606840   110.54194594   160.23119372
 H     95  16  15     1.806048350472    90.13654930   257.97828108
 O     27  26  22     4.073137995732   156.29711428   321.76060873
 H     98  27  26     1.824931530107   123.79226761   146.45296853
 H     98  27  26     1.747358136258    96.52843930   250.35694543
 O     99  98  27     3.510875187398   164.81143135   184.46402194
 H    101  99  98     1.884048426145    82.51786957   338.43930541
 H    101  99  98     1.826007464641   164.86990979   230.76310785
 Q     35  30  29     3.857449035795   103.62853928   206.24955841
 Q    104  35  30     2.934739210271   134.49626501   192.65076401
 Q    104  35  30     1.589618034561   157.99411119   182.90888208
 Q     68  30  29     3.582464236354   122.65114628   185.43846252
 Q    107  68  30     2.819240866196   140.91459433   250.19730149
 Q    108 107  68     1.534057281703    25.52317832   116.50473350
 Q     63  62  24     4.228724073829   158.42655845   228.29393349
 Q    110  63  62     2.865039212648    79.83415994   229.60669198
 Q    111 110  63     1.583428128797    25.32340651     6.30464710
 Q     75  74  58    11.045671523710    96.67163662   150.64357225
 Q    113  75  74     2.930050687765   113.88632722   257.31604813
 Q    113  75  74     1.562084703105   111.03020267   281.30657048
 Q     52  50  32     8.713461425547   121.54300036   148.84099835
 Q    116  52  50     2.712662207692   145.61716656    43.30391515
 Q    117 116  52     1.496706045771    29.00864063   343.42938281
 Q     61  59  15    10.100793894451   151.63562745   211.09816659
 Q    119  61  59     3.106401691347    52.21156338   191.30658907
 Q    119  61  59     1.650456990092    32.87347519   167.43092987
 Q     38  26  22    13.418439504238   109.79679074    83.02934992
 Q    122  38  26     2.816008989836    70.72562156   345.56404945
 Q    122  38  26     1.556244257462    60.75999841    11.67766204
 Q    110  63  62     8.041911572709    91.60965442    21.92770069
 Q    125 110  63     2.919611587822   116.22583737   105.52296805
 Q    126 125 110     1.596343285440    24.79657025   347.07764664
 Q    114 113  75     7.220163568137   109.83776254    77.82268178
 Q    128 114 113     2.913366946020    75.84973714    37.13089230
 Q    129 128 114     1.591975104080    23.96629609   238.27407275
 Q     95  16  15     6.283161786938    97.06755962   346.74146684
 Q    131  95  16     2.644941599193   121.90459247   289.82384245
 Q    132 131  95     1.498017743151    28.61510509   236.41108283
 Q    132 131  95    11.189492749581   123.54368103   253.56358929
 Q    134 132 131     2.734623726565     6.35225430    94.27483356
 Q    135 134 132     1.531611082272    27.19637532   245.15721978
 Q    105 104  35     7.536999215434   124.98617203   110.28234377
 Q    137 105 104     2.850293416350    34.74880533    25.07707575
 Q    137 105 104     1.550151458767    33.46930495    70.81260153
 Q    105 104  35     7.505068217519   102.56904741   296.57820697
 Q    140 105 104     2.862482894985    75.65005150   260.43093438
 Q    141 140 105     1.585681799350    25.55515061    78.50516416
 Q     79  77  31     9.392033941754   175.76030446   353.48745335
 Q    143  79  77     3.065145109680    65.21793088   100.27993180
 Q    144 143  79     1.629553261114    23.21939226    26.02271207
 Q    126 125 110     4.221666792797   123.57118699   300.17203771
 Q    146 126 125     2.808071993392    66.84798318   149.77031712
 Q    147 146 126     1.538705950789    25.26578682   131.67138185
 Q     94  92  22     4.848022327778   153.28290501   219.21778792
 Q    149  94  92     2.917653923307    65.75383404   159.04068907
 Q    150 149  94     1.572679090878    23.80554032    59.60361175
 Q     50  32  13     6.380701636681   127.94633026   141.24281441
 Q    152  50  32     3.028341405805    52.50924777   304.42666552
 Q    152  50  32     1.612037189246    75.39483633   306.56916045
 Q    124 122  38     3.851426907077    90.66909362     9.58856500
 Q    155 124 122     2.969095942609   146.81356876   351.46235393
 Q    155 124 122     1.624944724718   170.11485601   326.73899776
 Q    121 119  61     4.443308361094   133.19324672   307.38847445
 Q    158 121 119     2.710291574635   161.88287213   202.72623818
 Q    159 158 121     1.508233508645    28.06378514   239.27146694
 Q    133 132 131     7.385832079097   146.09341798   142.07162251
 Q    161 133 132     3.042752497199    85.15703427   175.23825638
 Q    161 133 132     1.653915258923   109.08734166   174.56102601
 Q     75  74  58     5.920997809669   136.41653575   284.57994114
 Q    164  75  74     2.932548106818   112.75502025    17.43799042
 Q    164  75  74     1.560712446879   136.08095843    21.01767328
 Q     53  19  17     8.424894200415   104.47851998   288.04614816
 Q    167  53  19     2.810868372133   109.25896325    78.67218266
 Q    167  53  19     1.544150254295   130.76893836    95.92186234
 Q    147 146 126     4.137982467711   140.15357000   290.32271714
 Q    170 147 146     2.782072245686   104.59072951   135.41959814
 Q    171 170 147     1.518027718768    29.34340952    29.12308569
 Q    125 110  63     6.837414608186    99.57682493   352.20265819
 Q    173 125 110     2.747001484939   108.55862983   335.12058293
 Q    174 173 125     1.532659931529    28.53145964   278.93333922
 Q     98  27  26     3.294308138785   120.90859759    17.56157762
 Q    176  98  27     3.107493602767   145.88323456   233.22686949
 Q    176  98  27     1.634476559233   166.65646848   245.83310125
 Q     52  50  32     4.821320617961   162.67412404   175.25465402
 Q    179  52  50     2.955111167391    68.51753598   220.03165583
 Q    179  52  50     1.576761033380    54.11552966   196.22651830
 Q    138 137 105     4.078351235993   150.78456337   259.53722454
 Q    182 138 137     2.898312590640   100.34326580    25.57873254
 Q    182 138 137     1.603819821408    90.52239939     0.16567507
 Q     81  80  18     7.235455124977    94.06947081   235.55684662
 Q    185  81  80     2.975343642502    82.24368194   174.47568493
 Q    185  81  80     1.594776596945    74.41365957   194.73425425
 Q    135 134 136     8.962682390184   114.96971415   198.27131377
 Q    188 135 134     2.896648752944    62.13979219   222.71535051
 Q    188 135 134     1.558308090729    85.77706107   219.31272938
 Q     36  35  30     5.111455941723   126.71611390   295.61647407
 Q    191  36  35     2.804317927302   107.12883931   235.73292487
 Q    192 191  36     1.536383374445    26.92708219   119.29418894
 Q    159 158 121     9.563153233976    95.08733192   124.43904065
 Q    194 159 158     2.982775719905    64.20966617   148.48585290
 Q    195 194 159     1.582525761932    23.59678359   128.89271888
 Q    120 119  61     7.632926444320   103.34815270   220.55184322
 Q    197 120 119     2.846218655987   110.25359054    54.80264886
 Q    198 197 120     1.559911406599    26.81409667   290.75257096
 Q    161 133 132     8.397977808008   109.33871121   271.01402962
 Q    200 161 133     2.738864517914   148.72747115   342.08422287
 Q    200 161 133     1.499685516900   124.76685406   355.84604885
 Q     93  92  22     4.390757424387   140.09977966   192.88013267
 Q    203  93  92     2.708709999958    69.14237888   212.00174884
 Q    204 203  93     1.513079536089    27.67442148   310.74555817
 Q    141 140 105     4.894098828558   179.29581617    75.93039896
 Q    206 141 142     2.940088366543   108.95745707   112.18334017
 Q    206 141 142     1.553488214701    95.41730138   131.82243711
 Q    188 135 134     5.144811936105    92.66374684    55.67807195
 Q    209 188 135     3.072650530097    77.22707096    71.72649888
 Q    210 209 188     1.658335626352    22.78853021   320.45953969
 Q    193 192 191     3.664168740485    92.49769615   225.38633579
 Q    212 193 192     2.723107817244   156.55347826   321.35557168
 Q    213 212 193     1.500518708648    28.32717812   139.32688107
 Q    162 161 133     4.369274040573   148.52738326   359.55830909
 Q    215 162 161     2.928587795714    79.17269623   184.24253123
 Q    216 215 162     1.598355342757    25.53061989    77.09485217
 Q     81  80  18     7.899236072758   142.83492341   118.12226309
 Q    218  81  80     3.023620867639    58.77307169    48.61555931
 Q    219 218  81     1.619661769338    22.35529074   358.76717204
 Q     41  23   2     3.483714100048    92.27537898    36.44057412
 Q    221  41  23     2.818037267034   162.05029670   206.45560015
 Q    222 221  41     1.574040914563    27.67705053   165.65610978
 Q     53  19  17     3.619503909362   114.33894821    55.75148885
 Q    224  53  19     3.033584372879   146.45019540   206.77789070
 Q    225 224  53     1.622745583469    21.96989507   197.40218341
 Q    210 209 188     4.642922897786   103.33938486   159.48895554
 Q    227 210 209     2.977443285437    58.23677164   291.84563522
 Q    228 227 210     1.612923045716    24.35790756   312.06201022
 Q    113  75  74     6.678250448421    66.87140437    22.01495413
 Q    230 113  75     2.988755868897   162.18618525    20.06384391
 Q    231 230 113     1.628457173507    24.01917510   270.85949130
 Q    113  75  74     5.235701022234    13.78953878   133.97858694
 Q    233 113 115     2.978882185260    87.05091659   293.39470048
 Q    234 233 113     1.603597145972    22.71740356   285.52328399
 Q     67  65  19    10.548734971631   149.95269638   134.71431336
 Q    236  67  65     2.778989900825    53.86980965   292.53812326
 Q    237 236  67     1.525536944836    28.29735355    59.45268080
 Q    195 194 159     5.965820810199   136.73002151   170.40886104
 Q    239 195 194     2.793984213742   160.77018443    67.47356731
 Q    240 239 195     1.562998871261    27.89418011   271.35246947
 Q    111 110  63     4.548904850441   147.32505048   228.19297368
 Q    242 111 110     2.943305326813    94.35802275   173.02543224
 Q    242 111 110     1.597573177140    75.19238923   189.74362235
 Q     62  24  23     3.722808446108   151.35769770   321.94812987
 Q    245  62  24     3.006743720818   141.82736092    80.85813512
 Q    246 245  62     1.563912505050    23.16608876   148.35826490
 Q    185  81  80     5.295078720040   106.81847405    39.17289958
 Q    248 185  81     2.863667813717    44.63809979   295.15260549
 Q    249 248 185     1.548307411769    23.77882899   346.04567358
 Q    177 176  98     9.114261006540   126.08139571   335.51467659
 Q    251 177 176     3.027869683164   123.95636037    31.26020601
 Q    252 251 177     1.625164475172    23.67380041    89.55409765
 Q    202 200 161     7.296521121985    93.66176812    86.02428915
 Q    254 202 200     2.975043572546   148.15260695    99.36171501
 Q    254 202 200     1.608599887618   124.12783627   104.00920720
 Q    146 126 125     4.403224097301   100.95017657   338.29268567
 Q    257 146 126     2.836541245747    75.68626989    75.42596616
 Q    257 146 126     1.528109718821    74.58301497   101.53236049
 Q    249 248 185     8.354513219727   157.16748706   211.85209320
 Q    260 249 248     3.113062129221    74.52694816   336.10758108
 Q    261 260 249     1.615246107443    19.88866936   259.94638609
 Q     78  77  31     5.471140637907   122.24562693   141.53684327
 Q    263  78  77     2.954809042766    55.13392452   167.97389941
 Q    264 263  78     1.603819821408    23.07236684   216.94022829
 Q    241 240 239     6.118336744106    84.08640785   249.54439355
 Q    266 241 240     2.822848584557   125.77961390   103.19748557
 Q    267 266 241     1.569724419841    27.05995805    67.88262812
 Q    120 119  61     4.417474836846   108.77538032   139.93687661
 Q    269 120 119     2.933461265484    65.95063567   136.11801263
 Q    270 269 120     1.607600584744    24.82914367    48.41859684
 Q    168 167  53     3.899892978526   105.27077813    21.40404932
 Q    272 168 167     2.886583731801    69.14231261   174.81960117
 Q    272 168 167     1.561741752089    67.30297213   201.68322027
 Q    193 192 191     3.731000929448    96.08656282   145.65130049
 Q    275 193 192     2.900652671302   159.51921205   134.17089373
 Q    275 193 192     1.598802122736   171.37121269    19.37277386
 Q    207 206 141     4.825910660741   138.39431814   265.90478306
 Q    278 207 206     3.182940623275    61.72940831     8.03993538
 Q    278 207 206     1.683660086490    53.50287691   347.19711253
 Q    174 173 125     3.757324941482   114.97845505    94.74343703
 Q    281 174 173     2.830365665985    88.23928721   169.52060784
 Q    281 174 173     1.573133163095    64.01868857   159.47271008
 Q    116  52  50     3.909632837685    96.16938421   225.30555210
 Q    284 116  52     2.756993209480    70.97567497   314.46949186
 Q    284 116  52     1.479668836739    64.73912299   343.18265950
 Q    160 159 158     3.888154572996   118.18408619   234.74216537
 Q    287 160 159     2.790915024737   139.37039786   232.94440302
 Q    288 287 160     1.526940813487    26.47609044   184.55465807
 Q    196 195 194     3.999126652282   111.05515196   207.99645194
 Q    290 196 195     2.649595518316   135.80781018   350.87322126
 Q    290 196 195     1.485690139539   160.20836382   327.60252426
 Q    143  79  77     5.546660075435    71.08788731   326.78632489
 Q    293 143  79     2.976003689904   171.25002815   121.58982531
 Q    294 293 143     1.582864209790    26.21751169   189.10328945
 Q     90  89  24     4.533767676140   178.65803896   251.35656097
 Q    296  90  89     2.908214231676    71.36182801   210.95712691
 Q    296  90  89     1.568586525947    57.61614135   233.28587292
 Q    285 284 116     5.341878423652    94.14645991   244.42606797
 Q    299 285 284     2.882312490545   113.14051186   359.69728686
 Q    300 299 285     1.562541854038    24.50212868    67.84425535
 Q    272 168 167     4.433774346373   129.38634666    20.21696041
 Q    302 272 168     2.688463367636    82.81308322   312.80147451
 Q    303 302 272     1.527408482967    28.68275901    35.16476275
 Q    236  67  65     7.127073992358    73.30340932    92.82363037
 Q    305 236  67     3.001572844091   113.30300173   236.77196515
 Q    305 236  67     1.623955479690    90.12021100   229.87947497
 Q     95  16  15     3.928358396493   106.17602057    31.60169211
 Q    308  95  16     2.862794763253   137.49860979   343.72040400
 Q    308  95  16     1.498851861992   159.08725570   318.01127621
 Q    153 152  50     4.279176239524   148.32243825   101.53879842
 Q    311 153 152     2.977023475317    66.26816028   229.27853678
 Q    311 153 152     1.598802122736    64.07799990   205.03621734
 Q    123 122  38     4.265007642444   169.80262482   289.87979693
 Q    314 123 124     2.635405860318    73.01233601   112.39726957
 Q    315 314 123     1.489051433744    30.00814868    61.51819328
 Q    271 270 269     3.770465384079    98.54141640    97.61319256
 Q    317 271 270     2.934191587802   149.31273348    12.63055852
 Q    317 271 270     1.564711497004   171.94941038     7.18415006
 Q    144 143  79     4.713683109847   167.42935410   133.05267520
 Q    320 144 145     2.926758152397    63.79560970   203.75023694
 Q    321 320 144     1.619110470173    25.84047722   301.75460673
 Q    302 272 168     6.167517222416    84.97817213    67.52407375
 Q    323 302 272     2.884913129640    30.95346173   254.60785212
 Q    324 323 302     1.553947894609    26.03312237   186.07602780
 Q     75  74  58     4.289511825075   164.52232269   101.88717863
 Q    326  75  74     2.862732392318   110.21122804   223.34429323
 Q    326  75  74     1.572111316178    86.05255409   219.46946175
 Q    210 209 188     6.126386039456   139.58967239   242.04272029
 Q    329 210 209     2.848538849599    71.22183675   168.34032236
 Q    330 329 210     1.579363417826    26.60692253   151.58268834
 Q    157 155 156     3.990902953913    94.34872162   267.67020669
 Q    332 157 155     3.000144826957   151.73538578   209.51916600
 Q    333 332 157     1.610264014296    23.40653155   218.73182618
 Q    216 215 162     4.225936377242   101.49430577   106.89676893
 Q    335 216 215     2.810614270852   157.80567803   303.89129609
 Q    336 335 216     1.520495771503    25.73612253   244.76038479
 Q    135 134 136     4.420262919975   145.30330617   153.37365200
 Q    338 135 134     2.918938788738    68.80972554   139.76018990
 Q    338 135 134     1.583879119444    61.31299985   114.80370901
 Q    183 182 138     4.708339032558   113.02419252    85.44411261
 Q    341 183 182     2.936624683778    81.58970029   149.23863137
 Q    341 183 182     1.563113104689    56.68969386   150.40946992
 Q     81  80  18     3.796891998038   129.80879178   237.98329626
 Q    344  81  80     2.904896946033    86.34116156   198.18812449
 Q    345 344  81     1.577779868917    25.93458631   286.85323258
 Q     38  26  22     3.645016710001   129.51063964   134.77848229
 Q    347  38  26     2.925659817181   151.13763349   288.23587080
 Q    347  38  26     1.597014252875   169.17883971   343.70222926
 Q    333 332 157     4.652488855422   135.10473736   102.10281679
 Q    350 333 332     2.791810553406    80.56100502   174.51944800
 Q    351 350 333     1.540213747280    25.45791980   312.34399329
 Q    273 272 168     4.506947308005   159.96430503    23.71593706
 Q    353 273 272     2.994604828606    84.42141680   109.26075047
 Q    354 353 273     1.624395218523    23.09565972   222.54475697
 Q    163 161 133     5.869387157937   135.60000673   134.43844394
 Q    356 163 161     2.824366245196    44.95061625   118.87321617
 Q    357 356 163     1.551878262755    24.73233211   162.39879370
 Q     92  22  20     3.329512974701   119.21097825   217.42380588
 Q    359  92  22     2.915694944371   151.31324208    59.99720433
 Q    360 359  92     1.579928586360    26.64341158   138.48595284
 Q    342 341 183     4.703444451549   135.11607833   165.93911447
 Q    362 342 341     2.918388201392    53.69414019   223.18559119
 Q    363 362 342     1.600587995533    25.28837752   311.63973195
 Q    295 294 293     3.824023208642    94.90744373   141.96183619
 Q    365 295 294     2.837674074938   115.23734900   151.57723859
 Q    365 295 294     1.556588419699   139.01635866   139.03652080
 Q    214 213 212     4.428132794587   111.63476747   146.33255860
 Q    368 214 213     2.874496456060   130.77997949   122.65575684
 Q    368 214 213     1.537777341198   155.94882316   117.92850782
 Q    279 278 207     3.972427282565   121.01160476   156.13044623
 Q    371 279 278     2.856300891355    71.43307681   152.08632822
 Q    371 279 278     1.565167880708    61.38656658   177.01966193
 Q    177 176  98     5.411418120513   152.57955315   224.91306595
 Q    374 177 176     2.823354562081    65.19960167   114.55788333
 Q    374 177 176     1.546461165876    47.78783955   135.85500557
 Q    254 202 200     4.962069639945    79.18445005   255.69012051
 Q    377 254 202     2.785407603475   127.34082576   185.68051633
 Q    378 377 254     1.551993314707    26.71748971   147.95650221
 Q    158 121 119     3.763070634562    55.36379102   317.13127227
 Q    380 158 121     2.902929358341   103.94321895   136.93992698
 Q    381 380 158     1.582187241675    24.44194001    91.38977701
 Q    237 236  67     5.956265690038   120.41663037   282.00111808
 Q    383 237 236     2.955111167391   144.48408348    44.94827407
 Q    384 383 237     1.633165130919    26.07654399    21.81481018
 Q    175 174 173     4.099834776585   111.92772693   109.13247411
 Q    386 175 174     3.039934480853   117.32190809   168.84172619
 Q    387 386 175     1.629772390176    22.68983508   162.94597191
 Q    178 176 177     3.961895455147   120.73315193   235.68183192
 Q    389 178 176     2.823354562081   131.23774367    23.80332019
 Q    390 389 178     1.554866846727    25.05859271   146.14900375
 Q     71  66  65     3.475452457826   132.80126886   267.61606485
 Q    392  71  66     2.910607697764   155.49864733   161.85608346
 Q    392  71  66     1.587482432207   167.30333229    86.05036935
 Q    378 377 254     5.930549537623    91.61289101   331.35143057
 Q    395 378 377     3.007693718858   101.33111199   109.19601884
 Q    395 378 377     1.637205327635    79.64545031   119.17636275
 Q    200 161 133     4.710613849031    64.48295945   127.74741740
 Q    398 200 161     3.050956844544    83.27341731   359.44705903
 Q    398 200 161     1.619772006655    77.40813442    21.98239906
 Q    218  81  80     4.967536139531   108.74198242   221.42951755
 Q    401 218  81     2.837485301480    71.47749291   155.96151485
 Q    401 218  81     1.570406760417    45.87564949   152.13114771
 Q    239 195 194     4.300736035694    88.07856550   188.13647106
 Q    404 239 195     2.941970411842    66.02492835   144.53637445
 Q    404 239 195     1.573473631265    84.39445843   132.19727129
 Q    232 231 230     3.761741833126   116.51823028   142.56859966
 Q    407 232 231     3.183445455740   139.57464700   310.15780652
 Q    407 232 231     1.667569551004   157.62858313   306.20365170
 Q    154 152  50     3.617875624707   104.93118183   106.52107462
 Q    410 154 152     3.040110683402   145.41217771    66.72815008
 Q    411 410 154     1.669281854935    24.60054119   198.59221421
 Q    286 284 116     4.190124149737    92.55843854    96.64341038
 Q    413 286 284     2.836855965899   145.10638169   158.67619997
 Q    414 413 286     1.586244716688    27.01697470   218.11795329
 Q    230 113  75     5.681448343566    99.58141678   186.92245872
 Q    416 230 113     2.793281155790    51.66237246   143.66052963
 Q    417 416 230     1.551533055707    27.22081700   130.81873370
 Q    267 266 241     3.751998772579   151.74551274    79.15656186
 Q    419 267 266     2.933765588544    70.52621421   282.69689535
 Q    420 419 267     1.547499950222    26.13986727   217.98241648
 Q    132 131  95     3.689856621863   118.72354111   119.22735480
 Q    422 132 131     2.928221958508    70.52763782   266.71181485
 Q    422 132 131     1.587032465522    65.83838247   240.54937125
 Q    240 239 195     4.841314605576   166.67189074    75.34606586
 Q    425 240 241     2.835596875710    78.84379572   119.11127539
 Q    425 240 241     1.569724419841    57.06540730   134.30438385
 Q    235 234 233     4.317889824205   111.98892206   217.54817843
 Q    428 235 234     2.801387538172   125.69585773   105.08680125
 Q    429 428 235     1.553258323732    27.17302564   199.86794882
 Q    205 204 203     4.051160313937    89.13210110   228.68698390
 Q    431 205 204     3.041754748323   108.82738451   322.99187177
 Q    431 205 204     1.606378370348   130.77280673   327.49891515
 Q     71  66  65     4.109057284872    57.61543917   299.58051723
 Q    434  71  66     2.924744222762   131.33972922   185.58310207
 Q    435 434  71     1.580719482830    24.41033278   205.59021577
 Q     67  65  19     3.883145809331   174.21417821   146.93399788
 Q    437  67  65     2.828851223999    96.03115152   223.35785941
 Q    437  67  65     1.556703123536    74.32664152   206.20294647
 Q    317 271 270     6.176629925123    85.59228664   312.21922639
 Q    440 317 271     3.003059639857    78.14580561   265.17309535
 Q    440 317 271     1.626152984727    75.54272147   289.23263752
 Q    196 195 194     4.294129774171    86.45090624    71.56036892
 Q    443 196 195     3.108987175895   117.61680871   337.55780141
 Q    444 443 196     1.688319866681    23.04117853   107.06567679
 Q    161 133 132     3.947221299791   100.10882871     3.92718930
 Q    446 161 133     2.775067814168    80.85895912   339.50840901
 Q    447 446 161     1.561741752089    27.72408567   302.76132917
 Q    268 267 266     4.037960506229   124.17371371   151.82862510
 Q    449 268 267     3.050254479455   162.53182857   256.41687928
 Q    449 268 267     1.626152984727   154.88338221   315.07936004
 Q    166 164  75     6.696833219230   107.16759383   107.70790758
 Q    452 166 164     3.001394379106     9.92455026   295.79917648
 Q    452 166 164     1.609154787730    30.84611599   319.27035222
 Q     53  19  17     4.167092510875    80.03433317   277.97214139
 Q    455  53  19     2.833959222165   150.57990245    69.82559760
 Q    456 455  53     1.560712446879    25.99099899   148.01075536
 Q    204 203  93     4.013788984853   116.89054561   125.23471464
 Q    458 204 203     3.048556429089    58.05853462   213.85751601
 Q    458 204 203     1.638186571551    54.02607514   185.89430181
 Q     50  32  13     3.770086518987   132.74327986   214.86940307
 Q    461  50  32     3.142291256597   119.98786922   183.60958947
 Q    462 461  50     1.667248298238    20.53986432   149.74357613
 Q    247 246 245     3.922900319019   125.08139963   218.43831925
 Q    464 247 246     3.001810780900   149.38125239   294.21244225
 Q    464 247 246     1.564140830113   150.54843015   338.31784691
 Q    260 249 248     4.578210141144    92.68851530   237.28552296
 Q    467 260 249     2.846030449280   159.52104625    12.91347960
 Q    467 260 249     1.556129519801   147.61407694   318.69923612
 Q    420 419 267     3.766343179829   153.01031383    83.76269184
 Q    470 420 419     2.898435799881    90.53418040    65.78149124
 Q    471 470 420     1.549690652735    24.17365202   255.28519045
 Q    370 368 214     4.165549682898   102.11278628   130.20765018
 Q    473 370 368     2.918938788738   118.46822034   127.96865528
 Q    474 473 370     1.548422729046    25.99658898   191.34908029
 Q    100  98  27     4.201868843786   152.86988299    19.67583107
 Q    476 100  98     2.988755868897    92.61259125   179.56110127
 Q    476 100  98     1.615577700722    68.93033085   174.84407340
 Q    236  67  65     5.268439877265    88.00858356   192.91703894
 Q    479 236  67     2.926392086461   105.64244571    24.70447547
 Q    479 236  67     1.597684938529   129.15774751    21.10302604
 Q    242 111 110     5.411484111405    83.90256871   350.37206444
 Q    482 242 111     2.840504171349    72.56366568    31.11558989
 Q    482 242 111     1.555326119177    97.33240493    23.91530930
 Q    361 360 359     3.724534676965    94.66090839   119.66835260
 Q    485 361 360     2.941242021038   143.09538584   328.95425937
 Q    485 361 360     1.600587995533   148.62661424    11.53280243
 Q    478 476 100     3.749713812826   108.41185379   282.29474012
 Q    488 478 476     2.965064009739   165.89272648   245.55038891
 Q    488 478 476     1.572679090878   167.04154499   140.13965862
 Q    203  93  92     4.732811462760   131.03630648    28.09844608
 Q    491 203  93     3.164713021712    72.63086375   352.87022806
 Q    492 491 203     1.664676044253    21.85754454   321.33186068
 Q    253 252 251     3.265728893838   108.92409283   218.09940140
 Q    494 253 252     2.919856203598   140.33861325   299.01734927
 Q    495 494 253     1.592423674138    26.09624947   209.74251508
 Q    421 420 419     3.861242778642   122.55950483   124.31745227
 Q    497 421 420     3.116329714600   130.20208624   177.78909866
 Q    497 421 420     1.637205327635   151.99789880   184.76275703
 Q    238 237 236     3.961264458062   127.66393214   165.48970017
 Q    500 238 237     2.757576021707   130.05588511   131.29882699
 Q    501 500 238     1.530911450222    26.40907967   186.94003349
 Q    101  99  98     4.154733845409    81.14609077    80.62644229
 Q    503 101  99     2.780916766728   117.90482482   143.38110334
 Q    503 101  99     1.549460198328   140.88051600   159.99896556
 Q    254 202 200     3.983065747948    93.47296131   316.12827447
 Q    506 254 202     2.949486583870    89.41305965   358.83298763
 Q    506 254 202     1.571543336349    70.31663846   344.17565649
 Q    469 467 260     3.794257619290   103.21236494   297.82537417
 Q    509 469 467     3.108183033393   153.30732425   260.32699465
 Q    509 469 467     1.655533835652   173.41477620   216.79157727
 Q     74  58  56     3.604277979313   140.67874667    55.94128649
 Q    512  74  58     2.824619109358   135.59474686   110.80425341
 Q    512  74  58     1.566764176769   161.50932140   107.50127138
 Q    439 437  67     5.149945787854   102.47384323   273.26822888
 Q    515 439 437     2.926209036321   115.19880601   259.98970619
 Q    516 515 439     1.568586525947    23.15426030   142.77215495
 Q    265 264 263     3.660853632377   106.22170493   212.77131594
 Q    518 265 264     2.750249530963   132.16848364    54.34931365
 Q    519 518 265     1.520730615240    26.22860898   180.90202638
 Q    382 381 380     5.993352160486   130.58676413   199.99255414
 Q    521 382 381     3.065378111969   121.24467808   181.78013697
 Q    521 382 381     1.650456990092   134.10394865   204.34905804
 Q    299 285 284     4.508373306486    55.42399978   160.99947569
 Q    524 299 285     2.944215149091   118.68089764   298.37005525
 Q    524 299 285     1.617896950760   116.12504315   326.19374930
 Q    306 305 236     4.152455500355   150.31529923   191.24357481
 Q    527 306 305     2.757899753059    71.06357724    44.59933526
 Q    528 527 306     1.536848170515    27.68626999   300.19754672
 Q    394 392 393     3.437328206594    96.94257535   117.22620848
 Q    530 394 392     2.914592440099   133.20962912    23.41422590
 Q    531 530 394     1.596007695944    24.78760671   192.55652259
 Q    336 335 216     4.916012759172    84.01991014    84.08271487
 Q    533 336 335     2.946336975153    92.46578072   113.82061538
 Q    534 533 336     1.578684948509    24.53510264   291.36358537
 Q    402 401 218     4.988948573574   112.00812121   205.02920914
 Q    536 402 401     3.005436983199   112.69972066    54.48504089
 Q    536 402 401     1.598243628248   124.98137632    32.21926130
 Q    338 135 134     6.381932784175   123.44647069   327.08395404
 Q    539 338 135     3.113119484838    98.96009324    74.16245710
 Q    540 539 338     1.635459440358    21.57945442   177.33805345
 Q    148 147 146     3.693484110750   116.37924173   164.54401858
 Q    542 148 147     2.768626143888   155.48997341   267.54101039
 Q    543 542 148     1.540561490746    26.75679730   181.72702006
 Q    200 161 133     3.782238586814    58.00390630   209.54175932
 Q    545 200 161     2.929867866204   108.21916178   159.99478279
 Q    545 200 161     1.573473631265   100.87089141   135.87369771
 Q    485 361 360     4.079620679944    83.69070070   267.04370234
 Q    548 485 361     3.013505922028    87.30452321   207.98434892
 Q    548 485 361     1.624944724718   102.06761164   227.21883220
 Q    517 516 515     4.395228375555    94.15853009   212.00565835
 Q    551 517 516     2.885593862088   131.95537930   153.10844939
 Q    552 551 517     1.570861489472    24.60247622   248.39170863
 Q    415 414 413     3.669427756374   104.02472986   256.29675516
 Q    554 415 414     2.804254255752   124.14614335    93.21315971
 Q    554 415 414     1.530911450222   150.29070644   100.94222278
 Q    339 338 135     3.647709921708    96.79938498   100.63717911
 Q    557 339 338     2.867281905135    98.05505668   205.53736879
 Q    558 557 339     1.575401561048    25.58409031    41.03383863
 Q    485 361 360     4.181763685209    78.53805718   118.97155545
 Q    560 485 361     2.991144580811   115.79508226    85.18782719
 Q    560 485 361     1.632837109264   114.92142670   111.48987405
 Q    354 353 273     4.200891373411   147.25662081   137.55846475
 Q    563 354 353     2.838240319978    86.63632764   223.75391860
 Q    563 354 353     1.568586525947    64.19670977   211.62848071
 Q    263  78  77     4.008803573198    66.20907612   338.82573066
 Q    566 263  78     2.744270155403    80.21430151   218.73912568
 Q    566 263  78     1.485690139539    59.05942165   232.56811150
 Q    382 381 380     3.873708113277    87.90971129   222.18341303
 Q    569 382 381     3.018597207297   160.97719898   238.42281971
 Q    570 569 382     1.590404112547    21.05538120   242.05266372
 Q    564 563 354     4.374175170241   102.23912608   163.19335051
 Q    572 564 563     2.713517760649    98.02646868   137.28339335
 Q    573 572 564     1.501470361643    27.31455957    20.69790092
 Q    457 456 455     3.898977188217   151.79553707   161.69377769
 Q    575 457 456     2.877476496383   142.47668834   187.48758849
 Q    576 575 457     1.583540888500    25.05616611   211.85911540
 Q     35  30  29     3.039405811915   161.34310240   321.99350424
 Q    578  35  30     2.948517831836   134.42763137   231.00450040
 Q    579 578  35     1.606711793751    29.38793664   193.50382196
 Q    531 530 394     3.844513019112   123.35007458    42.61311878
 Q    581 531 530     2.927917059252    58.79536488   197.90827910
 Q    581 531 530     1.601814628098    58.31017364   226.14968055
 Q    581 531 530     4.148196371955   148.30283090   132.19026843
 Q    584 581 531     2.921323468114    92.89688056   270.78587761
 Q    585 584 581     1.589281024975    23.96925853     6.05601436
 Q    170 147 146     3.902776313419   155.96339241   323.56586680
 Q    587 170 147     2.830554914261    94.78037556    71.75405262
 Q    588 587 170     1.575854848803    26.75016672   326.20189296
 Q    338 135 134     4.307829576230    98.29847463   278.16354544
 Q    590 338 135     2.689393011429    77.26265413   197.37320093
 Q    590 338 135     1.523663107869    71.72376109   168.80186227
 Q    276 275 193     4.598096292041   139.43104847   318.17132599
 Q    593 276 275     3.077063758366    70.64490843   112.50150716
 Q    594 593 276     1.637205327635    22.06496758    25.78046089
 Q    219 218  81     5.563470561140   132.44180610   105.60369112
 Q    596 219 218     2.894243743187    46.84083982   168.20303256
 Q    596 219 218     1.573360150061    28.37944760   139.28174876
 Q    490 488 489     3.871218257424    96.72342097   217.57065074
 Q    599 490 488     2.934009024265   150.11205535   180.12684398
 Q    599 490 488     1.615577700722   170.37192295   128.50330002
 Q    523 521 382     3.870849253682    98.40828854   140.32741853
 Q    602 523 521     3.058380321511   136.28431660   222.68029094
 Q    603 602 523     1.634585797433    22.78198338   230.52770298
 Q     80  18  17     3.612096700944   113.96616239   170.89584352
 Q    605  80  18     2.998120638365   136.18941222   229.31265953
 Q    605  80  18     1.616792960900   154.98768289   204.53071820
 Q    190 188 135     4.269526635426   116.77146552   224.87545864
 Q    608 190 188     2.930050687765   132.07363521   333.13803630
 Q    608 190 188     1.603263074829   152.68432089   309.00129306
 Q    106 104  35     4.293838698882   110.38579971   255.02893469
 Q    611 106 104     2.899913902463   138.51251952   244.39933849
 Q    611 106 104     1.590291839481   156.96513663   210.86635427
 Q    427 425 240     4.422766654917    80.10742569   112.46215103
 Q    614 427 425     2.820697167512   154.76323458    79.85642117
 Q    614 427 425     1.552453437254   163.23587756     4.34832007
 Q    404 239 195     3.854022208522    68.51749862   312.76024019
 Q    617 404 239     2.742968566374   123.46971594    11.72464202
 Q    617 404 239     1.474228637132    99.85444675    27.81099390
 Q    391 390 389     3.806332519431    86.43682099   125.71282548
 Q    620 391 390     3.024801692830   165.07414612   247.82461097
 Q    621 620 391     1.626921410253    22.66828879   195.39666977
 Q    502 501 500     3.928812894012   127.58051598   179.75331065
 Q    623 502 501     2.989472682883   133.96848873   108.63348204
 Q    624 623 502     1.599695308349    22.44708387   153.94198593
 Q    130 129 128     3.555950444974   129.23656065   150.85657135
 Q    626 130 129     2.993531386633   146.09822348   308.32348804
 Q    627 626 130     1.575741539089    24.38163453   169.19057105

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

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

-------------------------------------
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 final066.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    628
Number of basis functions                   ...   2772
Number of shells                            ...   1108
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            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    237388
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    281427
          la=0 lb=0:  63024 shell pairs
          la=1 lb=0:  68556 shell pairs
          la=1 lb=1:  18674 shell pairs
          la=2 lb=0:  35263 shell pairs
          la=2 lb=1:  19980 shell pairs
          la=2 lb=2:   5192 shell pairs
          la=3 lb=0:  13733 shell pairs
          la=3 lb=1:   8007 shell pairs
          la=3 lb=2:   4103 shell pairs
          la=3 lb=3:    856 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5065.374696263496 Eh

SHARK setup successfully completed in   8.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 337.0 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       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final066.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5065.3746962635 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                        ... 1.536e-06
Time for diagonalization                   ...    1.064 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.230 sec
Total time needed                          ...    2.336 sec

Time for model grid setup =    2.008 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 (   2.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.967517565
     EX              =   -294.718219805
     EC              =    -11.580183313
     EX+EC           =   -306.298403119
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.2 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                  ...   439581
Total number of batches                      ...     7057
Average number of points per batch           ...       62
Average number of grid points per atom       ...      700
Time for grid setup =    6.929 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                  ...    55953
Total number of batches                      ...     1123
Average number of points per batch           ...       49
Average number of grid points per atom       ...       89
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                  ...   122135
Total number of batches                      ...     2095
Average number of points per batch           ...       58
Average number of grid points per atom       ...      194
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                  ...   261007
Total number of batches                      ...     4259
Average number of points per batch           ...       61
Average number of grid points per atom       ...      416
UseSFitting                                  ... on

Time for X-Grid setup             =   12.761 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.204 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2692.3730386913   0.000000000000 2.15815294  0.00167359  0.3987885 0.7000
  1  -2693.9437081492  -1.570669457879 1.58985259  0.00119463  0.1524052 0.7000
                               ***Turning on DIIS***
  2  -2694.4397534594  -0.496045310195 0.66994195  0.00075066  0.0358135 0.0000
  3  -2695.3418457602  -0.902092300793 1.47452099  0.00111095  0.0898807 0.0000
  4  -2695.5098435546  -0.167997794451 0.33914601  0.00025545  0.0172793 0.0000
  5  -2695.5154511976  -0.005607643014 0.09549257  0.00006645  0.0046941 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  -2695.51580567  -0.0003544756  0.000171  0.000171  0.016377  0.000018
               *** Restarting incremental Fock matrix formation ***
  7  -2695.51587621  -0.0000705321  0.000089  0.000250  0.020629  0.000044
  8  -2695.51587794  -0.0000017301  0.000100  0.000096  0.008389  0.000010
  9  -2695.51588446  -0.0000065289  0.000016  0.000041  0.007858  0.000010
 10  -2695.51588454  -0.0000000755  0.000015  0.000013  0.003257  0.000003
 11  -2695.51588472  -0.0000001789  0.000003  0.000009  0.006331  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.903228218 Eh
New exchange energy                            =    -59.903275950 Eh
Exchange energy change after final integration =     -0.000047732 Eh
Total energy after final integration           =  -2695.515932412 Eh
Final COS-X integration done in                =    79.960 sec

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

Total Energy       :        -2695.51593241 Eh          -73348.71750 eV

Components:
Nuclear Repulsion  :         5065.37469626 Eh          137835.85292 eV
Electronic Energy  :        -7760.89062868 Eh         -211184.57042 eV
One Electron Energy:       -13918.28736393 Eh         -378735.85373 eV
Two Electron Energy:         6157.39673525 Eh          167551.28331 eV
Max COSX asymmetry :            0.00001813 Eh               0.00049 eV

Virial components:
Potential Energy   :        -5206.88130178 Eh         -141686.44342 eV
Kinetic Energy     :         2511.36536937 Eh           68337.72592 eV
Virial Ratio       :            2.07332687


DFT components:
N(Alpha)           :      170.000658065197 electrons
N(Beta)            :      170.000658065197 electrons
N(Total)           :      340.001316130395 electrons
E(X)               :     -238.594192658345 Eh       
E(C)               :      -13.757685735789 Eh       
E(XC)              :     -252.351878394134 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    3.9221e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0787e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6787e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9001e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final066.orca.gbw) ****
             **** DENSITY final066.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final066.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final066.orca.gbw) ****
             **** DENSITY final066.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.192423      -522.2524 
   1   2.0000     -19.173177      -521.7287 
   2   2.0000     -19.172297      -521.7047 
   3   2.0000     -19.167469      -521.5733 
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 1331   0.0000       2.560534        69.6757 
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 1335   0.0000       2.573604        70.0313 
 1336   0.0000       2.579227        70.1843 
 1337   0.0000       2.584848        70.3373 
 1338   0.0000       2.587961        70.4220 
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 1340   0.0000       2.596224        70.6468 
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 1360   0.0000       2.708317        73.6970 
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 1364   0.0000       2.731260        74.3214 
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 1370   0.0000       2.771489        75.4161 
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 1385   0.0000       2.932073        79.7858 
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 1547   0.0000       3.674078        99.9768 
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 1764   0.0000       4.205046       114.4251 
 1765   0.0000       4.207991       114.5053 
 1766   0.0000       4.210970       114.5863 
 1767   0.0000       4.214960       114.6949 
 1768   0.0000       4.217245       114.7571 
 1769   0.0000       4.220046       114.8333 
 1770   0.0000       4.224618       114.9577 
 1771   0.0000       4.228077       115.0518 
 1772   0.0000       4.230978       115.1308 
 1773   0.0000       4.235226       115.2464 
 1774   0.0000       4.235890       115.2644 
 1775   0.0000       4.238649       115.3395 
 1776   0.0000       4.240708       115.3955 
 1777   0.0000       4.243695       115.4768 
 1778   0.0000       4.247524       115.5810 
 1779   0.0000       4.249640       115.6386 
 1780   0.0000       4.252606       115.7193 
 1781   0.0000       4.255420       115.7959 
 1782   0.0000       4.259619       115.9101 
 1783   0.0000       4.261163       115.9521 
 1784   0.0000       4.263061       116.0038 
 1785   0.0000       4.268018       116.1387 
 1786   0.0000       4.269819       116.1877 
 1787   0.0000       4.272060       116.2487 
 1788   0.0000       4.276196       116.3612 
 1789   0.0000       4.279945       116.4632 
 1790   0.0000       4.280915       116.4896 
 1791   0.0000       4.282910       116.5439 
 1792   0.0000       4.290105       116.7397 
 1793   0.0000       4.298054       116.9560 
 1794   0.0000       4.300257       117.0159 
 1795   0.0000       4.302301       117.0716 
 1796   0.0000       4.304574       117.1334 
 1797   0.0000       4.307602       117.2158 
 1798   0.0000       4.310361       117.2909 
 1799   0.0000       4.315107       117.4200 
 1800   0.0000       4.318749       117.5191 
 1801   0.0000       4.322538       117.6223 
 1802   0.0000       4.324433       117.6738 
 1803   0.0000       4.330065       117.8271 
 1804   0.0000       4.333165       117.9114 
 1805   0.0000       4.335185       117.9664 
 1806   0.0000       4.338480       118.0560 
 1807   0.0000       4.341753       118.1451 
 1808   0.0000       4.346902       118.2852 
 1809   0.0000       4.351179       118.4016 
 1810   0.0000       4.353353       118.4607 
 1811   0.0000       4.358399       118.5981 
 1812   0.0000       4.365593       118.7938 
 1813   0.0000       4.366427       118.8165 
 1814   0.0000       4.372844       118.9911 
 1815   0.0000       4.379061       119.1603 
 1816   0.0000       4.383100       119.2702 
 1817   0.0000       4.390928       119.4832 
 1818   0.0000       4.397920       119.6735 
 1819   0.0000       4.407559       119.9358 
 1820   0.0000       4.410182       120.0072 
 1821   0.0000       4.420851       120.2975 
 1822   0.0000       4.421466       120.3142 
 1823   0.0000       4.427516       120.4788 
 1824   0.0000       4.434346       120.6647 
 1825   0.0000       4.435558       120.6977 
 1826   0.0000       4.441907       120.8704 
 1827   0.0000       4.447372       121.0191 
 1828   0.0000       4.451870       121.1415 
 1829   0.0000       4.454165       121.2040 
 1830   0.0000       4.458014       121.3087 
 1831   0.0000       4.462982       121.4439 
 1832   0.0000       4.474320       121.7524 
 1833   0.0000       4.478329       121.8615 
 1834   0.0000       4.479600       121.8961 
 1835   0.0000       4.492393       122.2442 
 1836   0.0000       4.498477       122.4098 
 1837   0.0000       4.499232       122.4303 
 1838   0.0000       4.505849       122.6104 
 1839   0.0000       4.508429       122.6806 
 1840   0.0000       4.514859       122.8556 
 1841   0.0000       4.518745       122.9613 
 1842   0.0000       4.522915       123.0748 
 1843   0.0000       4.530188       123.2727 
 1844   0.0000       4.535639       123.4210 
 1845   0.0000       4.536709       123.4501 
 1846   0.0000       4.541273       123.5743 
 1847   0.0000       4.548576       123.7730 
 1848   0.0000       4.552344       123.8756 
 1849   0.0000       4.557723       124.0220 
 1850   0.0000       4.565672       124.2382 
 1851   0.0000       4.572976       124.4370 
 1852   0.0000       4.577539       124.5612 
 1853   0.0000       4.582564       124.6979 
 1854   0.0000       4.584824       124.7594 
 1855   0.0000       4.590730       124.9201 
 1856   0.0000       4.593252       124.9887 
 1857   0.0000       4.601455       125.2120 
 1858   0.0000       4.609935       125.4427 
 1859   0.0000       4.616268       125.6150 
 1860   0.0000       4.625843       125.8756 
 1861   0.0000       4.631706       126.0351 
 1862   0.0000       4.637380       126.1895 
 1863   0.0000       4.642341       126.3245 
 1864   0.0000       4.650114       126.5360 
 1865   0.0000       4.659678       126.7963 
 1866   0.0000       4.662348       126.8689 
 1867   0.0000       4.667817       127.0178 
 1868   0.0000       4.668478       127.0358 
 1869   0.0000       4.672329       127.1405 
 1870   0.0000       4.677686       127.2863 
 1871   0.0000       4.681959       127.4026 
 1872   0.0000       4.685182       127.4903 
 1873   0.0000       4.689591       127.6103 
 1874   0.0000       4.691223       127.6547 
 1875   0.0000       4.693367       127.7130 
 1876   0.0000       4.694357       127.7399 
 1877   0.0000       4.699587       127.8823 
 1878   0.0000       4.701582       127.9365 
 1879   0.0000       4.706153       128.0609 
 1880   0.0000       4.707542       128.0987 
 1881   0.0000       4.710839       128.1885 
 1882   0.0000       4.713863       128.2707 
 1883   0.0000       4.715339       128.3109 
 1884   0.0000       4.718719       128.4029 
 1885   0.0000       4.721328       128.4739 
 1886   0.0000       4.724323       128.5554 
 1887   0.0000       4.727403       128.6392 
 1888   0.0000       4.731194       128.7423 
 1889   0.0000       4.731832       128.7597 
 1890   0.0000       4.732690       128.7831 
 1891   0.0000       4.735881       128.8699 
 1892   0.0000       4.737811       128.9224 
 1893   0.0000       4.740795       129.0036 
 1894   0.0000       4.742963       129.0626 
 1895   0.0000       4.745195       129.1233 
 1896   0.0000       4.746366       129.1552 
 1897   0.0000       4.748318       129.2083 
 1898   0.0000       4.748873       129.2234 
 1899   0.0000       4.752884       129.3325 
 1900   0.0000       4.755593       129.4063 
 1901   0.0000       4.761465       129.5660 
 1902   0.0000       4.763148       129.6118 
 1903   0.0000       4.765798       129.6839 
 1904   0.0000       4.767717       129.7362 
 1905   0.0000       4.773221       129.8860 
 1906   0.0000       4.779139       130.0470 
 1907   0.0000       4.782712       130.1442 
 1908   0.0000       4.784074       130.1813 
 1909   0.0000       4.788295       130.2961 
 1910   0.0000       4.790982       130.3692 
 1911   0.0000       4.793862       130.4476 
 1912   0.0000       4.796434       130.5176 
 1913   0.0000       4.798326       130.5691 
 1914   0.0000       4.801964       130.6681 
 1915   0.0000       4.806451       130.7902 
 1916   0.0000       4.806703       130.7970 
 1917   0.0000       4.810008       130.8870 
 1918   0.0000       4.811316       130.9226 
 1919   0.0000       4.814283       131.0033 
 1920   0.0000       4.816080       131.0522 
 1921   0.0000       4.817995       131.1043 
 1922   0.0000       4.820927       131.1841 
 1923   0.0000       4.822729       131.2331 
 1924   0.0000       4.825277       131.3025 
 1925   0.0000       4.827170       131.3540 
 1926   0.0000       4.828808       131.3986 
 1927   0.0000       4.833291       131.5205 
 1928   0.0000       4.833723       131.5323 
 1929   0.0000       4.837040       131.6226 
 1930   0.0000       4.839757       131.6965 
 1931   0.0000       4.842217       131.7634 
 1932   0.0000       4.843550       131.7997 
 1933   0.0000       4.844921       131.8370 
 1934   0.0000       4.848900       131.9453 
 1935   0.0000       4.853108       132.0598 
 1936   0.0000       4.855063       132.1130 
 1937   0.0000       4.856141       132.1423 
 1938   0.0000       4.859643       132.2376 
 1939   0.0000       4.861424       132.2861 
 1940   0.0000       4.867483       132.4509 
 1941   0.0000       4.870141       132.5233 
 1942   0.0000       4.872803       132.5957 
 1943   0.0000       4.879321       132.7731 
 1944   0.0000       4.881309       132.8272 
 1945   0.0000       4.884461       132.9129 
 1946   0.0000       4.888068       133.0111 
 1947   0.0000       4.889426       133.0480 
 1948   0.0000       4.896035       133.2279 
 1949   0.0000       4.897601       133.2705 
 1950   0.0000       4.900846       133.3588 
 1951   0.0000       4.903175       133.4222 
 1952   0.0000       4.905175       133.4766 
 1953   0.0000       4.906835       133.5218 
 1954   0.0000       4.909860       133.6041 
 1955   0.0000       4.913673       133.7078 
 1956   0.0000       4.918978       133.8522 
 1957   0.0000       4.921696       133.9261 
 1958   0.0000       4.924272       133.9962 
 1959   0.0000       4.925745       134.0363 
 1960   0.0000       4.931428       134.1910 
 1961   0.0000       4.934637       134.2783 
 1962   0.0000       4.940612       134.4409 
 1963   0.0000       4.947560       134.6300 
 1964   0.0000       4.949332       134.6782 
 1965   0.0000       4.951476       134.7365 
 1966   0.0000       4.953317       134.7866 
 1967   0.0000       4.964281       135.0850 
 1968   0.0000       4.966436       135.1436 
 1969   0.0000       4.967513       135.1729 
 1970   0.0000       4.968669       135.2044 
 1971   0.0000       4.974895       135.3738 
 1972   0.0000       4.979749       135.5059 
 1973   0.0000       4.984363       135.6314 
 1974   0.0000       4.985267       135.6560 
 1975   0.0000       4.988998       135.7575 
 1976   0.0000       4.992817       135.8615 
 1977   0.0000       4.998372       136.0126 
 1978   0.0000       5.001349       136.0936 
 1979   0.0000       5.007016       136.2478 
 1980   0.0000       5.013572       136.4262 
 1981   0.0000       5.017255       136.5265 
 1982   0.0000       5.024826       136.7325 
 1983   0.0000       5.025812       136.7593 
 1984   0.0000       5.029397       136.8569 
 1985   0.0000       5.030877       136.8971 
 1986   0.0000       5.039781       137.1394 
 1987   0.0000       5.047223       137.3419 
 1988   0.0000       5.052931       137.4972 
 1989   0.0000       5.054022       137.5269 
 1990   0.0000       5.055532       137.5680 
 1991   0.0000       5.059943       137.6880 
 1992   0.0000       5.063004       137.7713 
 1993   0.0000       5.066442       137.8649 
 1994   0.0000       5.071305       137.9972 
 1995   0.0000       5.075763       138.1185 
 1996   0.0000       5.079815       138.2288 
 1997   0.0000       5.081606       138.2775 
 1998   0.0000       5.088210       138.4572 
 1999   0.0000       5.090671       138.5242 
 2000   0.0000       5.092759       138.5810 
 2001   0.0000       5.097040       138.6975 
 2002   0.0000       5.101649       138.8229 
 2003   0.0000       5.109633       139.0402 
 2004   0.0000       5.115203       139.1918 
 2005   0.0000       5.121873       139.3732 
 2006   0.0000       5.125850       139.4815 
 2007   0.0000       5.129271       139.5745 
 2008   0.0000       5.130719       139.6140 
 2009   0.0000       5.133758       139.6967 
 2010   0.0000       5.136107       139.7606 
 2011   0.0000       5.144345       139.9847 
 2012   0.0000       5.152008       140.1933 
 2013   0.0000       5.157756       140.3497 
 2014   0.0000       5.162625       140.4822 
 2015   0.0000       5.165828       140.5693 
 2016   0.0000       5.167720       140.6208 
 2017   0.0000       5.178029       140.9013 
 2018   0.0000       5.182645       141.0270 
 2019   0.0000       5.185982       141.1177 
 2020   0.0000       5.189843       141.2228 
 2021   0.0000       5.190523       141.2413 
 2022   0.0000       5.193655       141.3265 
 2023   0.0000       5.204827       141.6305 
 2024   0.0000       5.209461       141.7566 
 2025   0.0000       5.211331       141.8075 
 2026   0.0000       5.212661       141.8437 
 2027   0.0000       5.216572       141.9501 
 2028   0.0000       5.222429       142.1095 
 2029   0.0000       5.227585       142.2498 
 2030   0.0000       5.229478       142.3013 
 2031   0.0000       5.234927       142.4496 
 2032   0.0000       5.240433       142.5994 
 2033   0.0000       5.244566       142.7119 
 2034   0.0000       5.252097       142.9168 
 2035   0.0000       5.262504       143.2000 
 2036   0.0000       5.266567       143.3106 
 2037   0.0000       5.270318       143.4126 
 2038   0.0000       5.271401       143.4421 
 2039   0.0000       5.285537       143.8268 
 2040   0.0000       5.290855       143.9715 
 2041   0.0000       5.292634       144.0199 
 2042   0.0000       5.302291       144.2827 
 2043   0.0000       5.312060       144.5485 
 2044   0.0000       5.319593       144.7535 
 2045   0.0000       5.325266       144.9079 
 2046   0.0000       5.329014       145.0098 
 2047   0.0000       5.330467       145.0494 
 2048   0.0000       5.344704       145.4368 
 2049   0.0000       5.349000       145.5537 
 2050   0.0000       5.360503       145.8667 
 2051   0.0000       5.368222       146.0767 
 2052   0.0000       5.372592       146.1957 
 2053   0.0000       5.376293       146.2964 
 2054   0.0000       5.381764       146.4453 
 2055   0.0000       5.391371       146.7067 
 2056   0.0000       5.396096       146.8352 
 2057   0.0000       5.401237       146.9751 
 2058   0.0000       5.407100       147.1347 
 2059   0.0000       5.429873       147.7543 
 2060   0.0000       5.433418       147.8508 
 2061   0.0000       5.443849       148.1346 
 2062   0.0000       5.445285       148.1737 
 2063   0.0000       5.457192       148.4977 
 2064   0.0000       5.470826       148.8687 
 2065   0.0000       5.471138       148.8772 
 2066   0.0000       5.505025       149.7994 
 2067   0.0000       5.506758       149.8465 
 2068   0.0000       5.517509       150.1391 
 2069   0.0000       5.523150       150.2926 
 2070   0.0000       5.532895       150.5577 
 2071   0.0000       5.572100       151.6245 
 2072   0.0000       5.578365       151.7950 
 2073   0.0000       5.582265       151.9012 
 2074   0.0000       5.587468       152.0427 
 2075   0.0000       5.608757       152.6220 
 2076   0.0000       5.614808       152.7867 
 2077   0.0000       5.617411       152.8575 
 2078   0.0000       5.635782       153.3574 
 2079   0.0000       5.650413       153.7555 
 2080   0.0000       5.661213       154.0494 
 2081   0.0000       5.670661       154.3065 
 2082   0.0000       5.683492       154.6557 
 2083   0.0000       5.688746       154.7986 
 2084   0.0000       5.694361       154.9514 
 2085   0.0000       5.703087       155.1889 
 2086   0.0000       5.707550       155.3103 
 2087   0.0000       5.718201       155.6002 
 2088   0.0000       5.721070       155.6782 
 2089   0.0000       5.727021       155.8402 
 2090   0.0000       5.727896       155.8640 
 2091   0.0000       5.734125       156.0335 
 2092   0.0000       5.741822       156.2429 
 2093   0.0000       5.747111       156.3869 
 2094   0.0000       5.753811       156.5692 
 2095   0.0000       5.766222       156.9069 
 2096   0.0000       5.778305       157.2357 
 2097   0.0000       5.781867       157.3326 
 2098   0.0000       5.787532       157.4868 
 2099   0.0000       5.791166       157.5856 
 2100   0.0000       5.800100       157.8287 
 2101   0.0000       5.804509       157.9487 
 2102   0.0000       5.824525       158.4934 
 2103   0.0000       5.835997       158.8056 
 2104   0.0000       5.848458       159.1446 
 2105   0.0000       5.853364       159.2781 
 2106   0.0000       5.857976       159.4036 
 2107   0.0000       5.874559       159.8549 
 2108   0.0000       5.877395       159.9321 
 2109   0.0000       5.899481       160.5330 
 2110   0.0000       5.905490       160.6965 
 2111   0.0000       5.919626       161.0812 
 2112   0.0000       5.924001       161.2003 
 2113   0.0000       5.935987       161.5264 
 2114   0.0000       5.951799       161.9567 
 2115   0.0000       5.963642       162.2790 
 2116   0.0000       5.967069       162.3722 
 2117   0.0000       5.974589       162.5768 
 2118   0.0000       5.978493       162.6831 
 2119   0.0000       5.979616       162.7136 
 2120   0.0000       5.985349       162.8696 
 2121   0.0000       5.989572       162.9846 
 2122   0.0000       5.990817       163.0184 
 2123   0.0000       5.992284       163.0583 
 2124   0.0000       5.998047       163.2152 
 2125   0.0000       6.004465       163.3898 
 2126   0.0000       6.010066       163.5422 
 2127   0.0000       6.013972       163.6485 
 2128   0.0000       6.015010       163.6767 
 2129   0.0000       6.017704       163.7500 
 2130   0.0000       6.018606       163.7746 
 2131   0.0000       6.021176       163.8445 
 2132   0.0000       6.025814       163.9707 
 2133   0.0000       6.031154       164.1160 
 2134   0.0000       6.034940       164.2191 
 2135   0.0000       6.035369       164.2307 
 2136   0.0000       6.038833       164.3250 
 2137   0.0000       6.039450       164.3418 
 2138   0.0000       6.042250       164.4180 
 2139   0.0000       6.046888       164.5442 
 2140   0.0000       6.048954       164.6004 
 2141   0.0000       6.051282       164.6638 
 2142   0.0000       6.058662       164.8646 
 2143   0.0000       6.059451       164.8860 
 2144   0.0000       6.062702       164.9745 
 2145   0.0000       6.065920       165.0621 
 2146   0.0000       6.074447       165.2941 
 2147   0.0000       6.079126       165.4214 
 2148   0.0000       6.088527       165.6772 
 2149   0.0000       6.089990       165.7171 
 2150   0.0000       6.092621       165.7887 
 2151   0.0000       6.100400       166.0003 
 2152   0.0000       6.101088       166.0191 
 2153   0.0000       6.110129       166.2651 
 2154   0.0000       6.112519       166.3301 
 2155   0.0000       6.114474       166.3833 
 2156   0.0000       6.120819       166.5560 
 2157   0.0000       6.123878       166.6392 
 2158   0.0000       6.125231       166.6760 
 2159   0.0000       6.131701       166.8521 
 2160   0.0000       6.140628       167.0950 
 2161   0.0000       6.149171       167.3274 
 2162   0.0000       6.149746       167.3431 
 2163   0.0000       6.164002       167.7310 
 2164   0.0000       6.170998       167.9214 
 2165   0.0000       6.171399       167.9323 
 2166   0.0000       6.178502       168.1256 
 2167   0.0000       6.185921       168.3275 
 2168   0.0000       6.200350       168.7201 
 2169   0.0000       6.207578       168.9168 
 2170   0.0000       6.210198       168.9881 
 2171   0.0000       6.221389       169.2926 
 2172   0.0000       6.225774       169.4119 
 2173   0.0000       6.230716       169.5464 
 2174   0.0000       6.238973       169.7711 
 2175   0.0000       6.240629       169.8162 
 2176   0.0000       6.242196       169.8588 
 2177   0.0000       6.251911       170.1232 
 2178   0.0000       6.260341       170.3526 
 2179   0.0000       6.266448       170.5187 
 2180   0.0000       6.277737       170.8259 
 2181   0.0000       6.280984       170.9143 
 2182   0.0000       6.283797       170.9908 
 2183   0.0000       6.310322       171.7126 
 2184   0.0000       6.317107       171.8972 
 2185   0.0000       6.329675       172.2392 
 2186   0.0000       6.340022       172.5208 
 2187   0.0000       6.340649       172.5378 
 2188   0.0000       6.346550       172.6984 
 2189   0.0000       6.354496       172.9146 
 2190   0.0000       6.361131       173.0952 
 2191   0.0000       6.366739       173.2478 
 2192   0.0000       6.368530       173.2965 
 2193   0.0000       6.378520       173.5684 
 2194   0.0000       6.379599       173.5977 
 2195   0.0000       6.386244       173.7785 
 2196   0.0000       6.388761       173.8470 
 2197   0.0000       6.398530       174.1129 
 2198   0.0000       6.400117       174.1560 
 2199   0.0000       6.408358       174.3803 
 2200   0.0000       6.417701       174.6345 
 2201   0.0000       6.422079       174.7537 
 2202   0.0000       6.427390       174.8982 
 2203   0.0000       6.428142       174.9186 
 2204   0.0000       6.453944       175.6207 
 2205   0.0000       6.459450       175.7706 
 2206   0.0000       6.462154       175.8441 
 2207   0.0000       6.464905       175.9190 
 2208   0.0000       6.468924       176.0284 
 2209   0.0000       6.474221       176.1725 
 2210   0.0000       6.498558       176.8347 
 2211   0.0000       6.502475       176.9413 
 2212   0.0000       6.502821       176.9508 
 2213   0.0000       6.509828       177.1414 
 2214   0.0000       6.526196       177.5868 
 2215   0.0000       6.529350       177.6727 
 2216   0.0000       6.529869       177.6868 
 2217   0.0000       6.533677       177.7904 
 2218   0.0000       6.537786       177.9022 
 2219   0.0000       6.538909       177.9327 
 2220   0.0000       6.546514       178.1397 
 2221   0.0000       6.548021       178.1807 
 2222   0.0000       6.552537       178.3036 
 2223   0.0000       6.555184       178.3756 
 2224   0.0000       6.558521       178.4664 
 2225   0.0000       6.560219       178.5126 
 2226   0.0000       6.562481       178.5742 
 2227   0.0000       6.562951       178.5870 
 2228   0.0000       6.566931       178.6953 
 2229   0.0000       6.567466       178.7098 
 2230   0.0000       6.570801       178.8006 
 2231   0.0000       6.573593       178.8766 
 2232   0.0000       6.576313       178.9506 
 2233   0.0000       6.577976       178.9958 
 2234   0.0000       6.583222       179.1386 
 2235   0.0000       6.585033       179.1879 
 2236   0.0000       6.586423       179.2257 
 2237   0.0000       6.589853       179.3190 
 2238   0.0000       6.591320       179.3589 
 2239   0.0000       6.591724       179.3699 
 2240   0.0000       6.593325       179.4135 
 2241   0.0000       6.600214       179.6009 
 2242   0.0000       6.600782       179.6164 
 2243   0.0000       6.602547       179.6644 
 2244   0.0000       6.604657       179.7218 
 2245   0.0000       6.608084       179.8151 
 2246   0.0000       6.610377       179.8775 
 2247   0.0000       6.611648       179.9121 
 2248   0.0000       6.614472       179.9889 
 2249   0.0000       6.614908       180.0008 
 2250   0.0000       6.616547       180.0454 
 2251   0.0000       6.619462       180.1247 
 2252   0.0000       6.620644       180.1569 
 2253   0.0000       6.621952       180.1925 
 2254   0.0000       6.624646       180.2658 
 2255   0.0000       6.627239       180.3363 
 2256   0.0000       6.627576       180.3455 
 2257   0.0000       6.630191       180.4167 
 2258   0.0000       6.631473       180.4516 
 2259   0.0000       6.637113       180.6050 
 2260   0.0000       6.637602       180.6183 
 2261   0.0000       6.638012       180.6295 
 2262   0.0000       6.639984       180.6832 
 2263   0.0000       6.641969       180.7372 
 2264   0.0000       6.644272       180.7998 
 2265   0.0000       6.646463       180.8595 
 2266   0.0000       6.649017       180.9289 
 2267   0.0000       6.650335       180.9648 
 2268   0.0000       6.650988       180.9826 
 2269   0.0000       6.652869       181.0338 
 2270   0.0000       6.656463       181.1316 
 2271   0.0000       6.657096       181.1488 
 2272   0.0000       6.659918       181.2256 
 2273   0.0000       6.660370       181.2379 
 2274   0.0000       6.661880       181.2790 
 2275   0.0000       6.663984       181.3362 
 2276   0.0000       6.667685       181.4369 
 2277   0.0000       6.667840       181.4412 
 2278   0.0000       6.670046       181.5012 
 2279   0.0000       6.673622       181.5985 
 2280   0.0000       6.675112       181.6390 
 2281   0.0000       6.676592       181.6793 
 2282   0.0000       6.678154       181.7218 
 2283   0.0000       6.680448       181.7842 
 2284   0.0000       6.683282       181.8614 
 2285   0.0000       6.686715       181.9548 
 2286   0.0000       6.687071       181.9644 
 2287   0.0000       6.688871       182.0134 
 2288   0.0000       6.692410       182.1097 
 2289   0.0000       6.694058       182.1546 
 2290   0.0000       6.695872       182.2039 
 2291   0.0000       6.697896       182.2590 
 2292   0.0000       6.698499       182.2754 
 2293   0.0000       6.702628       182.3878 
 2294   0.0000       6.706497       182.4931 
 2295   0.0000       6.708957       182.5600 
 2296   0.0000       6.709827       182.5837 
 2297   0.0000       6.713660       182.6880 
 2298   0.0000       6.715799       182.7462 
 2299   0.0000       6.716717       182.7712 
 2300   0.0000       6.720119       182.8637 
 2301   0.0000       6.722121       182.9182 
 2302   0.0000       6.723571       182.9577 
 2303   0.0000       6.726344       183.0331 
 2304   0.0000       6.729251       183.1122 
 2305   0.0000       6.731531       183.1743 
 2306   0.0000       6.733234       183.2206 
 2307   0.0000       6.734226       183.2476 
 2308   0.0000       6.735722       183.2883 
 2309   0.0000       6.737734       183.3431 
 2310   0.0000       6.739637       183.3948 
 2311   0.0000       6.740271       183.4121 
 2312   0.0000       6.743565       183.5017 
 2313   0.0000       6.746529       183.5824 
 2314   0.0000       6.747845       183.6182 
 2315   0.0000       6.748917       183.6474 
 2316   0.0000       6.751875       183.7278 
 2317   0.0000       6.752952       183.7572 
 2318   0.0000       6.756513       183.8541 
 2319   0.0000       6.758455       183.9069 
 2320   0.0000       6.759186       183.9268 
 2321   0.0000       6.760353       183.9586 
 2322   0.0000       6.764753       184.0783 
 2323   0.0000       6.766852       184.1354 
 2324   0.0000       6.768953       184.1926 
 2325   0.0000       6.772244       184.2821 
 2326   0.0000       6.774930       184.3552 
 2327   0.0000       6.776118       184.3875 
 2328   0.0000       6.777201       184.4170 
 2329   0.0000       6.781766       184.5412 
 2330   0.0000       6.784832       184.6247 
 2331   0.0000       6.786592       184.6726 
 2332   0.0000       6.788538       184.7255 
 2333   0.0000       6.789968       184.7644 
 2334   0.0000       6.791662       184.8105 
 2335   0.0000       6.793612       184.8636 
 2336   0.0000       6.795949       184.9272 
 2337   0.0000       6.798933       185.0084 
 2338   0.0000       6.801556       185.0798 
 2339   0.0000       6.802844       185.1148 
 2340   0.0000       6.804096       185.1489 
 2341   0.0000       6.809364       185.2922 
 2342   0.0000       6.810764       185.3303 
 2343   0.0000       6.812177       185.3688 
 2344   0.0000       6.815642       185.4631 
 2345   0.0000       6.816667       185.4909 
 2346   0.0000       6.817267       185.5073 
 2347   0.0000       6.818417       185.5386 
 2348   0.0000       6.821781       185.6301 
 2349   0.0000       6.822650       185.6537 
 2350   0.0000       6.824951       185.7164 
 2351   0.0000       6.825636       185.7350 
 2352   0.0000       6.830293       185.8617 
 2353   0.0000       6.832773       185.9292 
 2354   0.0000       6.834694       185.9815 
 2355   0.0000       6.836920       186.0420 
 2356   0.0000       6.840404       186.1368 
 2357   0.0000       6.842241       186.1868 
 2358   0.0000       6.845914       186.2868 
 2359   0.0000       6.849122       186.3741 
 2360   0.0000       6.853328       186.4885 
 2361   0.0000       6.853956       186.5056 
 2362   0.0000       6.854481       186.5199 
 2363   0.0000       6.859192       186.6481 
 2364   0.0000       6.860812       186.6922 
 2365   0.0000       6.862024       186.7252 
 2366   0.0000       6.867176       186.8654 
 2367   0.0000       6.874703       187.0702 
 2368   0.0000       6.879489       187.2004 
 2369   0.0000       6.884217       187.3291 
 2370   0.0000       6.885701       187.3694 
 2371   0.0000       6.888508       187.4458 
 2372   0.0000       6.890583       187.5023 
 2373   0.0000       6.894445       187.6074 
 2374   0.0000       6.900027       187.7593 
 2375   0.0000       6.902131       187.8165 
 2376   0.0000       6.910435       188.0425 
 2377   0.0000       6.914002       188.1396 
 2378   0.0000       6.916447       188.2061 
 2379   0.0000       6.918778       188.2695 
 2380   0.0000       6.924217       188.4175 
 2381   0.0000       6.924790       188.4331 
 2382   0.0000       6.932036       188.6303 
 2383   0.0000       6.941548       188.8891 
 2384   0.0000       6.949410       189.1031 
 2385   0.0000       6.960259       189.3983 
 2386   0.0000       6.961807       189.4404 
 2387   0.0000       6.970515       189.6774 
 2388   0.0000       6.970984       189.6901 
 2389   0.0000       6.980829       189.9580 
 2390   0.0000       6.987734       190.1459 
 2391   0.0000       6.993850       190.3123 
 2392   0.0000       6.994923       190.3415 
 2393   0.0000       6.998662       190.4433 
 2394   0.0000       7.001438       190.5188 
 2395   0.0000       7.007651       190.6879 
 2396   0.0000       7.008679       190.7158 
 2397   0.0000       7.011973       190.8055 
 2398   0.0000       7.022795       191.1000 
 2399   0.0000       7.028933       191.2670 
 2400   0.0000       7.029471       191.2816 
 2401   0.0000       7.031090       191.3257 
 2402   0.0000       7.040768       191.5890 
 2403   0.0000       7.042797       191.6442 
 2404   0.0000       7.046627       191.7485 
 2405   0.0000       7.054093       191.9516 
 2406   0.0000       7.058004       192.0581 
 2407   0.0000       7.064723       192.2409 
 2408   0.0000       7.070501       192.3981 
 2409   0.0000       7.079852       192.6526 
 2410   0.0000       7.091556       192.9710 
 2411   0.0000       7.101263       193.2352 
 2412   0.0000       7.104300       193.3178 
 2413   0.0000       7.107738       193.4114 
 2414   0.0000       7.114547       193.5967 
 2415   0.0000       7.120834       193.7677 
 2416   0.0000       7.134867       194.1496 
 2417   0.0000       7.140570       194.3048 
 2418   0.0000       7.164637       194.9597 
 2419   0.0000       7.167466       195.0367 
 2420   0.0000       7.178151       195.3274 
 2421   0.0000       7.185670       195.5320 
 2422   0.0000       7.188940       195.6210 
 2423   0.0000       7.199782       195.9160 
 2424   0.0000       7.206800       196.1070 
 2425   0.0000       7.207581       196.1282 
 2426   0.0000       7.212688       196.2672 
 2427   0.0000       7.224642       196.5925 
 2428   0.0000       7.229589       196.7271 
 2429   0.0000       7.233827       196.8424 
 2430   0.0000       7.236394       196.9123 
 2431   0.0000       7.243421       197.1035 
 2432   0.0000       7.245914       197.1713 
 2433   0.0000       7.249919       197.2803 
 2434   0.0000       7.260398       197.5655 
 2435   0.0000       7.263166       197.6408 
 2436   0.0000       7.283689       198.1993 
 2437   0.0000       7.287181       198.2943 
 2438   0.0000       7.296631       198.5514 
 2439   0.0000       7.306979       198.8330 
 2440   0.0000       7.314367       199.0340 
 2441   0.0000       7.315431       199.0630 
 2442   0.0000       7.318635       199.1502 
 2443   0.0000       7.319761       199.1808 
 2444   0.0000       7.324858       199.3195 
 2445   0.0000       7.330886       199.4836 
 2446   0.0000       7.333166       199.5456 
 2447   0.0000       7.335230       199.6017 
 2448   0.0000       7.342431       199.7977 
 2449   0.0000       7.348877       199.9731 
 2450   0.0000       7.351509       200.0447 
 2451   0.0000       7.357709       200.2134 
 2452   0.0000       7.361825       200.3254 
 2453   0.0000       7.366232       200.4454 
 2454   0.0000       7.370477       200.5609 
 2455   0.0000       7.373231       200.6358 
 2456   0.0000       7.375479       200.6970 
 2457   0.0000       7.386597       200.9995 
 2458   0.0000       7.391694       201.1382 
 2459   0.0000       7.395134       201.2318 
 2460   0.0000       7.398081       201.3120 
 2461   0.0000       7.400362       201.3741 
 2462   0.0000       7.405477       201.5133 
 2463   0.0000       7.417740       201.8470 
 2464   0.0000       7.421699       201.9547 
 2465   0.0000       7.427275       202.1064 
 2466   0.0000       7.429942       202.1790 
 2467   0.0000       7.434224       202.2955 
 2468   0.0000       7.442419       202.5185 
 2469   0.0000       7.444592       202.5777 
 2470   0.0000       7.451311       202.7605 
 2471   0.0000       7.459550       202.9847 
 2472   0.0000       7.464080       203.1079 
 2473   0.0000       7.465875       203.1568 
 2474   0.0000       7.470245       203.2757 
 2475   0.0000       7.473787       203.3721 
 2476   0.0000       7.476893       203.4566 
 2477   0.0000       7.494939       203.9477 
 2478   0.0000       7.496449       203.9887 
 2479   0.0000       7.499008       204.0584 
 2480   0.0000       7.510808       204.3795 
 2481   0.0000       7.523834       204.7339 
 2482   0.0000       7.535458       205.0502 
 2483   0.0000       7.553234       205.5339 
 2484   0.0000       7.580351       206.2718 
 2485   0.0000       7.585909       206.4231 
 2486   0.0000       7.598743       206.7723 
 2487   0.0000       7.606969       206.9962 
 2488   0.0000       7.633263       207.7117 
 2489   0.0000       7.644143       208.0077 
 2490   0.0000       7.648715       208.1321 
 2491   0.0000       7.657915       208.3825 
 2492   0.0000       7.667557       208.6448 
 2493   0.0000       7.670850       208.7344 
 2494   0.0000       7.749243       210.8676 
 2495   0.0000       7.844589       213.4621 
 2496   0.0000       7.983771       217.2495 
 2497   0.0000       8.013381       218.0552 
 2498   0.0000       8.047929       218.9953 
 2499   0.0000       8.063592       219.4215 
 2500   0.0000       8.081037       219.8962 
 2501   0.0000       8.100921       220.4373 
 2502   0.0000       8.102524       220.4809 
 2503   0.0000       8.116164       220.8521 
 2504   0.0000       8.136407       221.4029 
 2505   0.0000       8.145696       221.6557 
 2506   0.0000       8.168700       222.2816 
 2507   0.0000       8.188723       222.8265 
 2508   0.0000       8.191719       222.9080 
 2509   0.0000       8.201299       223.1687 
 2510   0.0000       8.204344       223.2516 
 2511   0.0000       8.207182       223.3288 
 2512   0.0000       8.228989       223.9222 
 2513   0.0000       8.235361       224.0956 
 2514   0.0000       8.238723       224.1870 
 2515   0.0000       8.244021       224.3312 
 2516   0.0000       8.253034       224.5765 
 2517   0.0000       8.262578       224.8362 
 2518   0.0000       8.266609       224.9459 
 2519   0.0000       8.308805       226.0941 
 2520   0.0000       8.315504       226.2764 
 2521   0.0000       8.336678       226.8525 
 2522   0.0000       8.431837       229.4420 
 2523   0.0000       8.433290       229.4815 
 2524   0.0000       8.447893       229.8789 
 2525   0.0000       8.492544       231.0939 
 2526   0.0000       8.538859       232.3542 
 2527   0.0000      12.652648       344.2961 
 2528   0.0000      12.792850       348.1111 
 2529   0.0000      12.824902       348.9833 
 2530   0.0000      12.966521       352.8370 
 2531   0.0000      13.039116       354.8124 
 2532   0.0000      13.148359       357.7850 
 2533   0.0000      13.268140       361.0444 
 2534   0.0000      13.359332       363.5259 
 2535   0.0000      13.476588       366.7166 
 2536   0.0000      13.497073       367.2740 
 2537   0.0000      13.513714       367.7269 
 2538   0.0000      13.616387       370.5207 
 2539   0.0000      13.666370       371.8808 
 2540   0.0000      13.731454       373.6518 
 2541   0.0000      13.759246       374.4081 
 2542   0.0000      13.863275       377.2389 
 2543   0.0000      13.915370       378.6565 
 2544   0.0000      13.979619       380.4048 
 2545   0.0000      14.073698       382.9648 
 2546   0.0000      14.126244       384.3946 
 2547   0.0000      14.166067       385.4783 
 2548   0.0000      14.292378       388.9154 
 2549   0.0000      14.322403       389.7324 
 2550   0.0000      14.420114       392.3913 
 2551   0.0000      14.564003       396.3067 
 2552   0.0000      14.609059       397.5327 
 2553   0.0000      14.752777       401.4435 
 2554   0.0000      15.047769       409.4706 
 2555   0.0000      15.083610       410.4459 
 2556   0.0000      15.266168       415.4136 
 2557   0.0000      15.368803       418.2064 
 2558   0.0000      15.834265       430.8723 
 2559   0.0000      16.127044       438.8392 
 2560   0.0000      16.380859       445.7458 
 2561   0.0000      16.769817       456.3299 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.353638
   1 H :    0.134888
   2 H :    0.161774
   3 C :   -0.118269
   4 H :    0.110903
   5 H :    0.115158
   6 C :   -0.098748
   7 H :    0.173168
   8 H :    0.150157
   9 C :   -0.192500
  10 H :    0.175793
  11 H :    0.213516
  12 O :   -0.524655
  13 H :    0.206025
  14 O :   -0.521306
  15 H :    0.276987
  16 O :   -0.462607
  17 H :    0.191549
  18 H :    0.247229
  19 O :   -0.509849
  20 H :    0.208652
  21 H :    0.281709
  22 O :   -0.471150
  23 H :    0.280450
  24 H :    0.195978
  25 O :   -0.568491
  26 H :    0.235409
  27 H :    0.362101
  28 O :   -0.604437
  29 H :    0.282095
  30 H :    0.286702
  31 O :   -0.493345
  32 H :    0.217844
  33 H :    0.275029
  34 O :   -0.591226
  35 H :    0.249981
  36 H :    0.354803
  37 O :   -0.692994
  38 H :    0.332328
  39 H :    0.305884
  40 O :   -0.632417
  41 H :    0.297614
  42 H :    0.316707
  43 O :   -0.536808
  44 H :    0.307815
  45 H :    0.244078
  46 O :   -0.549806
  47 H :    0.233733
  48 H :    0.317046
  49 O :   -0.615483
  50 H :    0.295097
  51 H :    0.303197
  52 O :   -0.608091
  53 H :    0.323646
  54 H :    0.276793
  55 O :   -0.476247
  56 H :    0.249696
  57 H :    0.243429
  58 O :   -0.546331
  59 H :    0.265141
  60 H :    0.290196
  61 O :   -0.642364
  62 H :    0.375561
  63 H :    0.272527
  64 O :   -0.429230
  65 H :    0.203920
  66 H :    0.253529
  67 O :   -0.567032
  68 H :    0.339919
  69 H :    0.238167
  70 O :   -0.672845
  71 H :    0.280552
  72 H :    0.369098
  73 O :   -0.545772
  74 H :    0.238481
  75 H :    0.303835
  76 O :   -0.566006
  77 H :    0.239750
  78 H :    0.319793
  79 O :   -0.572380
  80 H :    0.328367
  81 H :    0.256781
  82 O :   -0.483032
  83 H :    0.254638
  84 H :    0.255420
  85 O :   -0.486352
  86 H :    0.233369
  87 H :    0.253392
  88 O :   -0.615014
  89 H :    0.322366
  90 H :    0.321487
  91 O :   -0.527004
  92 H :    0.290989
  93 H :    0.321021
  94 O :   -0.572762
  95 H :    0.348583
  96 H :    0.227627
  97 O :   -0.535161
  98 H :    0.271801
  99 H :    0.266920
 100 O :   -0.564220
 101 H :    0.351935
 102 H :    0.217443
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.673037
   1 H :    0.164715
   2 H :    0.170262
   3 C :   -0.409521
   4 H :    0.203680
   5 H :    0.184566
   6 C :   -0.407916
   7 H :    0.176183
   8 H :    0.193477
   9 C :   -0.665728
  10 H :    0.166752
  11 H :    0.155199
  12 O :    0.315419
  13 H :   -0.053206
  14 O :    0.285643
  15 H :   -0.028650
  16 O :    0.299426
  17 H :   -0.186096
  18 H :   -0.142032
  19 O :    0.293495
  20 H :   -0.080314
  21 H :   -0.159906
  22 O :    0.255156
  23 H :   -0.126849
  24 H :   -0.114311
  25 O :    0.278626
  26 H :   -0.104320
  27 H :   -0.118612
  28 O :    0.289142
  29 H :   -0.178818
  30 H :   -0.192658
  31 O :    0.269777
  32 H :   -0.149974
  33 H :   -0.139554
  34 O :    0.179274
  35 H :   -0.154534
  36 H :   -0.039608
  37 O :    0.173204
  38 H :   -0.232650
  39 H :   -0.094919
  40 O :    0.118121
  41 H :   -0.096029
  42 H :   -0.085057
  43 O :    0.222843
  44 H :   -0.083500
  45 H :   -0.118593
  46 O :    0.246324
  47 H :   -0.203938
  48 H :   -0.070537
  49 O :    0.186531
  50 H :   -0.156357
  51 H :   -0.085831
  52 O :    0.188714
  53 H :   -0.082005
  54 H :   -0.162179
  55 O :    0.259354
  56 H :   -0.065659
  57 H :   -0.136841
  58 O :    0.241614
  59 H :   -0.188432
  60 H :   -0.070120
  61 O :    0.156799
  62 H :   -0.061321
  63 H :   -0.121029
  64 O :    0.327681
  65 H :   -0.117489
  66 H :   -0.115762
  67 O :    0.227863
  68 H :   -0.002442
  69 H :   -0.139822
  70 O :    0.151447
  71 H :   -0.104802
  72 H :   -0.142110
  73 O :    0.138154
  74 H :   -0.116997
  75 H :   -0.037998
  76 O :    0.256402
  77 H :   -0.151438
  78 H :   -0.089893
  79 O :    0.182956
  80 H :   -0.056143
  81 H :   -0.093820
  82 O :    0.256203
  83 H :   -0.075581
  84 H :   -0.128941
  85 O :    0.287197
  86 H :   -0.175934
  87 H :   -0.081671
  88 O :    0.233527
  89 H :   -0.033809
  90 H :   -0.076277
  91 O :    0.305615
  92 H :   -0.116789
  93 H :   -0.025822
  94 O :    0.227110
  95 H :   -0.055425
  96 H :   -0.156117
  97 O :    0.283926
  98 H :   -0.138136
  99 H :   -0.155344
 100 O :    0.210716
 101 H :   -0.034080
 102 H :   -0.099811
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.589123  s :     2.589123
      pz      :     0.782151  p :     2.520188
      px      :     0.909093
      py      :     0.828944
      dz2     :     0.219206  d :     1.071384
      dxz     :     0.215716
      dyz     :     0.223771
      dx2y2   :     0.159523
      dxy     :     0.253169
      f0      :     0.091483  f :     0.492342
      f+1     :     0.047267
      f-1     :     0.074024
      f+2     :     0.069243
      f-2     :     0.097212
      f+3     :     0.065580
      f-3     :     0.047531
  1 H s       :     0.676882  s :     0.676882
      pz      :     0.052316  p :     0.133964
      px      :     0.039476
      py      :     0.042172
      dz2     :     0.005537  d :     0.024440
      dxz     :     0.005070
      dyz     :     0.006698
      dx2y2   :     0.003166
      dxy     :     0.003968
  2 H s       :     0.662667  s :     0.662667
      pz      :     0.034347  p :     0.140834
      px      :     0.052306
      py      :     0.054182
      dz2     :     0.002969  d :     0.026236
      dxz     :     0.003619
      dyz     :     0.005214
      dx2y2   :     0.007110
      dxy     :     0.007325
  3 C s       :     2.577392  s :     2.577392
      pz      :     0.849206  p :     2.586874
      px      :     0.873227
      py      :     0.864441
      dz2     :     0.151088  d :     0.879310
      dxz     :     0.178624
      dyz     :     0.159106
      dx2y2   :     0.160479
      dxy     :     0.230013
      f0      :     0.037538  f :     0.365945
      f+1     :     0.034845
      f-1     :     0.058079
      f+2     :     0.038910
      f-2     :     0.068605
      f+3     :     0.078108
      f-3     :     0.049860
  4 H s       :     0.635412  s :     0.635412
      pz      :     0.060133  p :     0.135224
      px      :     0.038803
      py      :     0.036287
      dz2     :     0.007887  d :     0.025684
      dxz     :     0.007182
      dyz     :     0.007002
      dx2y2   :     0.001632
      dxy     :     0.001980
  5 H s       :     0.651886  s :     0.651886
      pz      :     0.043441  p :     0.137345
      px      :     0.048993
      py      :     0.044911
      dz2     :     0.004632  d :     0.026203
      dxz     :     0.004459
      dyz     :     0.004701
      dx2y2   :     0.005997
      dxy     :     0.006414
  6 C s       :     2.573091  s :     2.573091
      pz      :     0.852511  p :     2.600795
      px      :     0.877595
      py      :     0.870689
      dz2     :     0.154085  d :     0.873033
      dxz     :     0.153564
      dyz     :     0.151299
      dx2y2   :     0.163121
      dxy     :     0.250965
      f0      :     0.035267  f :     0.360997
      f+1     :     0.032733
      f-1     :     0.057088
      f+2     :     0.031606
      f-2     :     0.066107
      f+3     :     0.091556
      f-3     :     0.046640
  7 H s       :     0.649372  s :     0.649372
      pz      :     0.041441  p :     0.146566
      px      :     0.052513
      py      :     0.052612
      dz2     :     0.003858  d :     0.027879
      dxz     :     0.003290
      dyz     :     0.005843
      dx2y2   :     0.007770
      dxy     :     0.007118
  8 H s       :     0.637214  s :     0.637214
      pz      :     0.061396  p :     0.142540
      px      :     0.041061
      py      :     0.040084
      dz2     :     0.007913  d :     0.026768
      dxz     :     0.006957
      dyz     :     0.007228
      dx2y2   :     0.002203
      dxy     :     0.002466
  9 C s       :     2.576091  s :     2.576091
      pz      :     0.764872  p :     2.525504
      px      :     0.915345
      py      :     0.845287
      dz2     :     0.212644  d :     1.067257
      dxz     :     0.207281
      dyz     :     0.246112
      dx2y2   :     0.158889
      dxy     :     0.242332
      f0      :     0.094545  f :     0.496876
      f+1     :     0.065187
      f-1     :     0.067155
      f+2     :     0.077985
      f-2     :     0.083304
      f+3     :     0.065192
      f-3     :     0.043507
 10 H s       :     0.661615  s :     0.661615
      pz      :     0.033340  p :     0.144392
      px      :     0.058286
      py      :     0.052766
      dz2     :     0.002662  d :     0.027241
      dxz     :     0.003582
      dyz     :     0.004286
      dx2y2   :     0.008454
      dxy     :     0.008258
 11 H s       :     0.663977  s :     0.663977
      pz      :     0.058385  p :     0.151974
      px      :     0.044382
      py      :     0.049206
      dz2     :     0.007187  d :     0.028850
      dxz     :     0.005649
      dyz     :     0.008265
      dx2y2   :     0.003091
      dxy     :     0.004657
 12 O s       :     3.123207  s :     3.123207
      pz      :     1.248301  p :     4.190337
      px      :     1.533212
      py      :     1.408824
      dz2     :     0.087382  d :     0.300099
      dxz     :     0.053121
      dyz     :     0.093791
      dx2y2   :     0.027349
      dxy     :     0.038457
      f0      :     0.019669  f :     0.070938
      f+1     :     0.006224
      f-1     :     0.013504
      f+2     :     0.011887
      f-2     :     0.013918
      f+3     :     0.003709
      f-3     :     0.002026
 13 H s       :     0.578741  s :     0.578741
      pz      :     0.120869  p :     0.373805
      px      :     0.108561
      py      :     0.144374
      dz2     :     0.024514  d :     0.100660
      dxz     :     0.018125
      dyz     :     0.025599
      dx2y2   :     0.014987
      dxy     :     0.017434
 14 O s       :     3.113363  s :     3.113363
      pz      :     1.404501  p :     4.180156
      px      :     1.331740
      py      :     1.443914
      dz2     :     0.083612  d :     0.341920
      dxz     :     0.077716
      dyz     :     0.067425
      dx2y2   :     0.048526
      dxy     :     0.064641
      f0      :     0.014910  f :     0.078919
      f+1     :     0.009559
      f-1     :     0.012371
      f+2     :     0.012378
      f-2     :     0.015734
      f+3     :     0.008313
      f-3     :     0.005654
 15 H s       :     0.563839  s :     0.563839
      pz      :     0.095082  p :     0.369849
      px      :     0.184450
      py      :     0.090317
      dz2     :     0.011944  d :     0.094963
      dxz     :     0.025466
      dyz     :     0.004216
      dx2y2   :     0.026324
      dxy     :     0.027013
 16 O s       :     3.167787  s :     3.167787
      pz      :     1.420560  p :     4.421663
      px      :     1.511756
      py      :     1.489347
      dz2     :     0.011141  d :     0.091912
      dxz     :     0.032809
      dyz     :     0.017237
      dx2y2   :     0.019791
      dxy     :     0.010934
      f0      :     0.002513  f :     0.019212
      f+1     :     0.003782
      f-1     :     0.000453
      f+2     :     0.004980
      f-2     :     0.003323
      f+3     :     0.003343
      f-3     :     0.000817
 17 H s       :     0.636100  s :     0.636100
      pz      :     0.120480  p :     0.438131
      px      :     0.134784
      py      :     0.182866
      dz2     :     0.022027  d :     0.111865
      dxz     :     0.012954
      dyz     :     0.023351
      dx2y2   :     0.026312
      dxy     :     0.027220
 18 H s       :     0.602227  s :     0.602227
      pz      :     0.172440  p :     0.437931
      px      :     0.161401
      py      :     0.104091
      dz2     :     0.028106  d :     0.101874
      dxz     :     0.024924
      dyz     :     0.019095
      dx2y2   :     0.015393
      dxy     :     0.014355
 19 O s       :     3.172789  s :     3.172789
      pz      :     1.479164  p :     4.346392
      px      :     1.538018
      py      :     1.329210
      dz2     :     0.021373  d :     0.160163
      dxz     :     0.020215
      dyz     :     0.063170
      dx2y2   :     0.035022
      dxy     :     0.020383
      f0      :     0.003257  f :     0.027161
      f+1     :     0.002436
      f-1     :     0.005970
      f+2     :     0.004033
      f-2     :     0.006090
      f+3     :     0.004313
      f-3     :     0.001061
 20 H s       :     0.614669  s :     0.614669
      pz      :     0.125484  p :     0.366973
      px      :     0.111875
      py      :     0.129614
      dz2     :     0.016518  d :     0.098672
      dxz     :     0.012765
      dyz     :     0.025868
      dx2y2   :     0.022095
      dxy     :     0.021427
 21 H s       :     0.570473  s :     0.570473
      pz      :     0.243205  p :     0.489270
      px      :     0.106375
      py      :     0.139690
      dz2     :     0.027800  d :     0.100163
      dxz     :     0.019663
      dyz     :     0.025584
      dx2y2   :     0.012700
      dxy     :     0.014417
 22 O s       :     3.187009  s :     3.187009
      pz      :     1.625962  p :     4.449661
      px      :     1.465426
      py      :     1.358273
      dz2     :     0.011354  d :     0.089477
      dxz     :     0.013186
      dyz     :     0.006831
      dx2y2   :     0.034671
      dxy     :     0.023436
      f0      :     0.002194  f :     0.018697
      f+1     :     0.000694
      f-1     :     0.001940
      f+2     :     0.001716
      f-2     :     0.002048
      f+3     :     0.003072
      f-3     :     0.007032
 23 H s       :     0.610081  s :     0.610081
      pz      :     0.110472  p :     0.419622
      px      :     0.096017
      py      :     0.213133
      dz2     :     0.011153  d :     0.097147
      dxz     :     0.003079
      dyz     :     0.031600
      dx2y2   :     0.022833
      dxy     :     0.028482
 24 H s       :     0.639624  s :     0.639624
      pz      :     0.122303  p :     0.375724
      px      :     0.163722
      py      :     0.089699
      dz2     :     0.015216  d :     0.098963
      dxz     :     0.025494
      dyz     :     0.009089
      dx2y2   :     0.027788
      dxy     :     0.021376
 25 O s       :     3.175117  s :     3.175117
      pz      :     1.571822  p :     4.398673
      px      :     1.382939
      py      :     1.443912
      dz2     :     0.014700  d :     0.123105
      dxz     :     0.017133
      dyz     :     0.031316
      dx2y2   :     0.033138
      dxy     :     0.026817
      f0      :     0.002016  f :     0.024480
      f+1     :     0.002102
      f-1     :     0.001825
      f+2     :     0.005237
      f-2     :     0.004426
      f+3     :     0.004415
      f-3     :     0.004458
 26 H s       :     0.618467  s :     0.618467
      pz      :     0.143276  p :     0.389027
      px      :     0.081626
      py      :     0.164125
      dz2     :     0.023640  d :     0.096826
      dxz     :     0.009996
      dyz     :     0.026175
      dx2y2   :     0.019598
      dxy     :     0.017416
 27 H s       :     0.586434  s :     0.586434
      pz      :     0.101709  p :     0.440292
      px      :     0.251195
      py      :     0.087387
      dz2     :     0.008519  d :     0.091887
      dxz     :     0.027968
      dyz     :     0.003112
      dx2y2   :     0.027343
      dxy     :     0.024944
 28 O s       :     3.154508  s :     3.154508
      pz      :     1.301143  p :     4.416870
      px      :     1.576340
      py      :     1.539387
      dz2     :     0.031568  d :     0.120246
      dxz     :     0.030982
      dyz     :     0.037305
      dx2y2   :     0.008407
      dxy     :     0.011984
      f0      :     0.002546  f :     0.019234
      f+1     :     0.004140
      f-1     :     0.004271
      f+2     :     0.001125
      f-2     :     0.005632
      f+3     :     0.000901
      f-3     :     0.000619
 29 H s       :     0.614826  s :     0.614826
      pz      :     0.206580  p :     0.460456
      px      :     0.134364
      py      :     0.119512
      dz2     :     0.028538  d :     0.103537
      dxz     :     0.030753
      dyz     :     0.031172
      dx2y2   :     0.007216
      dxy     :     0.005856
 30 H s       :     0.613142  s :     0.613142
      pz      :     0.153813  p :     0.473800
      px      :     0.137497
      py      :     0.182489
      dz2     :     0.025088  d :     0.105716
      dxz     :     0.019761
      dyz     :     0.022886
      dx2y2   :     0.019981
      dxy     :     0.018000
 31 O s       :     3.175099  s :     3.175099
      pz      :     1.474885  p :     4.432186
      px      :     1.544072
      py      :     1.413228
      dz2     :     0.013518  d :     0.103685
      dxz     :     0.021520
      dyz     :     0.035354
      dx2y2   :     0.010333
      dxy     :     0.022960
      f0      :     0.002836  f :     0.019253
      f+1     :     0.002590
      f-1     :     0.004742
      f+2     :     0.001630
      f-2     :     0.004254
      f+3     :     0.001804
      f-3     :     0.001398
 32 H s       :     0.622567  s :     0.622567
      pz      :     0.184258  p :     0.422463
      px      :     0.119500
      py      :     0.118704
      dz2     :     0.032944  d :     0.104945
      dxz     :     0.025707
      dyz     :     0.023605
      dx2y2   :     0.012799
      dxy     :     0.009890
 33 H s       :     0.605861  s :     0.605861
      pz      :     0.125779  p :     0.430662
      px      :     0.126811
      py      :     0.178072
      dz2     :     0.013063  d :     0.103031
      dxz     :     0.012534
      dyz     :     0.025991
      dx2y2   :     0.028626
      dxy     :     0.022817
 34 O s       :     3.204355  s :     3.204355
      pz      :     1.601283  p :     4.534508
      px      :     1.581573
      py      :     1.351652
      dz2     :     0.007189  d :     0.067039
      dxz     :     0.005751
      dyz     :     0.016238
      dx2y2   :     0.012199
      dxy     :     0.025661
      f0      :     0.000532  f :     0.014824
      f+1     :     0.001647
      f-1     :     0.002618
      f+2     :     0.000986
      f-2     :     0.003073
      f+3     :     0.003589
      f-3     :     0.002379
 35 H s       :     0.641700  s :     0.641700
      pz      :     0.150106  p :     0.404270
      px      :     0.123656
      py      :     0.130508
      dz2     :     0.027900  d :     0.108564
      dxz     :     0.015231
      dyz     :     0.024134
      dx2y2   :     0.018044
      dxy     :     0.023255
 36 H s       :     0.606885  s :     0.606885
      pz      :     0.087969  p :     0.345050
      px      :     0.137818
      py      :     0.119263
      dz2     :     0.008513  d :     0.087673
      dxz     :     0.011179
      dyz     :     0.016444
      dx2y2   :     0.026057
      dxy     :     0.025480
 37 O s       :     3.203622  s :     3.203622
      pz      :     1.568476  p :     4.531688
      px      :     1.554530
      py      :     1.408681
      dz2     :     0.003141  d :     0.074810
      dxz     :     0.016149
      dyz     :     0.017712
      dx2y2   :     0.005253
      dxy     :     0.032555
      f0      :     0.002264  f :     0.016676
      f+1     :     0.000305
      f-1     :     0.001570
      f+2     :     0.000395
      f-2     :     0.005574
      f+3     :     0.003377
      f-3     :     0.003190
 38 H s       :     0.603061  s :     0.603061
      pz      :     0.153168  p :     0.525941
      px      :     0.201151
      py      :     0.171622
      dz2     :     0.020753  d :     0.103648
      dxz     :     0.020062
      dyz     :     0.015924
      dx2y2   :     0.023231
      dxy     :     0.023679
 39 H s       :     0.621916  s :     0.621916
      pz      :     0.113560  p :     0.374436
      px      :     0.133964
      py      :     0.126911
      dz2     :     0.016500  d :     0.098567
      dxz     :     0.014917
      dyz     :     0.018752
      dx2y2   :     0.024205
      dxy     :     0.024194
 40 O s       :     3.242572  s :     3.242572
      pz      :     1.623708  p :     4.552398
      px      :     1.606673
      py      :     1.322018
      dz2     :     0.010183  d :     0.069802
      dxz     :     0.008264
      dyz     :     0.012475
      dx2y2   :     0.011288
      dxy     :     0.027591
      f0      :     0.000741  f :     0.017107
      f+1     :     0.001739
      f-1     :     0.002458
      f+2     :     0.000844
      f-2     :     0.004776
      f+3     :     0.005464
      f-3     :     0.001085
 41 H s       :     0.630763  s :     0.630763
      pz      :     0.104852  p :     0.369581
      px      :     0.129264
      py      :     0.135464
      dz2     :     0.008176  d :     0.095685
      dxz     :     0.006947
      dyz     :     0.025069
      dx2y2   :     0.026896
      dxy     :     0.028598
 42 H s       :     0.600415  s :     0.600415
      pz      :     0.134709  p :     0.394207
      px      :     0.153152
      py      :     0.106347
      dz2     :     0.020816  d :     0.090434
      dxz     :     0.016055
      dyz     :     0.017742
      dx2y2   :     0.017790
      dxy     :     0.018030
 43 O s       :     3.214163  s :     3.214163
      pz      :     1.376648  p :     4.481815
      px      :     1.506846
      py      :     1.598322
      dz2     :     0.012899  d :     0.063742
      dxz     :     0.016270
      dyz     :     0.019079
      dx2y2   :     0.012142
      dxy     :     0.003351
      f0      :     0.002548  f :     0.017437
      f+1     :     0.001078
      f-1     :     0.004797
      f+2     :     0.003349
      f-2     :     0.002777
      f+3     :     0.001248
      f-3     :     0.001640
 44 H s       :     0.611955  s :     0.611955
      pz      :     0.096330  p :     0.373220
      px      :     0.162643
      py      :     0.114247
      dz2     :     0.018366  d :     0.098325
      dxz     :     0.021653
      dyz     :     0.010004
      dx2y2   :     0.023256
      dxy     :     0.025047
 45 H s       :     0.625114  s :     0.625114
      pz      :     0.150914  p :     0.394219
      px      :     0.102263
      py      :     0.141042
      dz2     :     0.029125  d :     0.099260
      dxz     :     0.024901
      dyz     :     0.027940
      dx2y2   :     0.009483
      dxy     :     0.007811
 46 O s       :     3.184603  s :     3.184603
      pz      :     1.299375  p :     4.474968
      px      :     1.551354
      py      :     1.624240
      dz2     :     0.017981  d :     0.077890
      dxz     :     0.038430
      dyz     :     0.007468
      dx2y2   :     0.007520
      dxy     :     0.006490
      f0      :     0.000805  f :     0.016214
      f+1     :     0.007218
      f-1     :     0.001225
      f+2     :     0.003947
      f-2     :     0.001991
      f+3     :     0.000282
      f-3     :     0.000746
 47 H s       :     0.627285  s :     0.627285
      pz      :     0.171689  p :     0.467741
      px      :     0.164996
      py      :     0.131056
      dz2     :     0.028868  d :     0.108912
      dxz     :     0.029400
      dyz     :     0.028042
      dx2y2   :     0.009768
      dxy     :     0.012834
 48 H s       :     0.612583  s :     0.612583
      pz      :     0.113476  p :     0.362199
      px      :     0.134688
      py      :     0.114035
      dz2     :     0.023832  d :     0.095755
      dxz     :     0.025085
      dyz     :     0.020065
      dx2y2   :     0.012911
      dxy     :     0.013861
 49 O s       :     3.216023  s :     3.216023
      pz      :     1.449416  p :     4.514435
      px      :     1.563001
      py      :     1.502018
      dz2     :     0.005634  d :     0.066073
      dxz     :     0.019893
      dyz     :     0.018762
      dx2y2   :     0.010574
      dxy     :     0.011211
      f0      :     0.002308  f :     0.016937
      f+1     :     0.002190
      f-1     :     0.001471
      f+2     :     0.004429
      f-2     :     0.002737
      f+3     :     0.001765
      f-3     :     0.002036
 50 H s       :     0.620130  s :     0.620130
      pz      :     0.158633  p :     0.435795
      px      :     0.156729
      py      :     0.120433
      dz2     :     0.029173  d :     0.100432
      dxz     :     0.022422
      dyz     :     0.021261
      dx2y2   :     0.013134
      dxy     :     0.014441
 51 H s       :     0.621154  s :     0.621154
      pz      :     0.099200  p :     0.368402
      px      :     0.102766
      py      :     0.166435
      dz2     :     0.017067  d :     0.096276
      dxz     :     0.007589
      dyz     :     0.023979
      dx2y2   :     0.023834
      dxy     :     0.023805
 52 O s       :     3.200583  s :     3.200583
      pz      :     1.552578  p :     4.518911
      px      :     1.425801
      py      :     1.540532
      dz2     :     0.010791  d :     0.074545
      dxz     :     0.018039
      dyz     :     0.019059
      dx2y2   :     0.006492
      dxy     :     0.020163
      f0      :     0.002214  f :     0.017246
      f+1     :     0.002482
      f-1     :     0.002910
      f+2     :     0.001932
      f-2     :     0.004455
      f+3     :     0.001863
      f-3     :     0.001391
 53 H s       :     0.616018  s :     0.616018
      pz      :     0.118289  p :     0.368931
      px      :     0.142389
      py      :     0.108253
      dz2     :     0.012874  d :     0.097057
      dxz     :     0.025248
      dyz     :     0.011076
      dx2y2   :     0.026273
      dxy     :     0.021586
 54 H s       :     0.623257  s :     0.623257
      pz      :     0.185044  p :     0.434199
      px      :     0.106428
      py      :     0.142727
      dz2     :     0.028371  d :     0.104722
      dxz     :     0.020122
      dyz     :     0.024082
      dx2y2   :     0.018748
      dxy     :     0.013399
 55 O s       :     3.204830  s :     3.204830
      pz      :     1.485493  p :     4.432668
      px      :     1.455245
      py      :     1.491930
      dz2     :     0.003017  d :     0.085128
      dxz     :     0.021648
      dyz     :     0.027609
      dx2y2   :     0.030996
      dxy     :     0.001858
      f0      :     0.002546  f :     0.018020
      f+1     :     0.000437
      f-1     :     0.001422
      f+2     :     0.007122
      f-2     :     0.001122
      f+3     :     0.003554
      f-3     :     0.001816
 56 H s       :     0.617397  s :     0.617397
      pz      :     0.102718  p :     0.354787
      px      :     0.161687
      py      :     0.090382
      dz2     :     0.017136  d :     0.093475
      dxz     :     0.024817
      dyz     :     0.006842
      dx2y2   :     0.022249
      dxy     :     0.022431
 57 H s       :     0.632889  s :     0.632889
      pz      :     0.132269  p :     0.397966
      px      :     0.104062
      py      :     0.161635
      dz2     :     0.025860  d :     0.105986
      dxz     :     0.013647
      dyz     :     0.025248
      dx2y2   :     0.020247
      dxy     :     0.020984
 58 O s       :     3.186802  s :     3.186802
      pz      :     1.539491  p :     4.472743
      px      :     1.425958
      py      :     1.507294
      dz2     :     0.012718  d :     0.080184
      dxz     :     0.019247
      dyz     :     0.016534
      dx2y2   :     0.007548
      dxy     :     0.024136
      f0      :     0.002532  f :     0.018657
      f+1     :     0.002445
      f-1     :     0.003902
      f+2     :     0.002122
      f-2     :     0.004286
      f+3     :     0.000968
      f-3     :     0.002401
 59 H s       :     0.601683  s :     0.601683
      pz      :     0.192859  p :     0.473928
      px      :     0.138506
      py      :     0.142563
      dz2     :     0.033568  d :     0.112821
      dxz     :     0.022302
      dyz     :     0.026422
      dx2y2   :     0.018114
      dxy     :     0.012415
 60 H s       :     0.615710  s :     0.615710
      pz      :     0.111414  p :     0.358981
      px      :     0.141837
      py      :     0.105731
      dz2     :     0.011008  d :     0.095428
      dxz     :     0.023772
      dyz     :     0.010708
      dx2y2   :     0.027792
      dxy     :     0.022148
 61 O s       :     3.238934  s :     3.238934
      pz      :     1.702023  p :     4.526150
      px      :     1.359291
      py      :     1.464837
      dz2     :     0.012333  d :     0.060254
      dxz     :     0.002375
      dyz     :     0.001095
      dx2y2   :     0.031214
      dxy     :     0.013237
      f0      :     0.001181  f :     0.017863
      f+1     :     0.001825
      f-1     :     0.001666
      f+2     :     0.000086
      f-2     :     0.000077
      f+3     :     0.007013
      f-3     :     0.006014
 62 H s       :     0.602159  s :     0.602159
      pz      :     0.107933  p :     0.364344
      px      :     0.082984
      py      :     0.173428
      dz2     :     0.007922  d :     0.094818
      dxz     :     0.003725
      dyz     :     0.029707
      dx2y2   :     0.030871
      dxy     :     0.022593
 63 H s       :     0.623189  s :     0.623189
      pz      :     0.115993  p :     0.399895
      px      :     0.179587
      py      :     0.104315
      dz2     :     0.008082  d :     0.097945
      dxz     :     0.033063
      dyz     :     0.001455
      dx2y2   :     0.022414
      dxy     :     0.032931
 64 O s       :     3.154873  s :     3.154873
      pz      :     1.446742  p :     4.390912
      px      :     1.396934
      py      :     1.547236
      dz2     :     0.029809  d :     0.107028
      dxz     :     0.017198
      dyz     :     0.031840
      dx2y2   :     0.016995
      dxy     :     0.011187
      f0      :     0.001677  f :     0.019506
      f+1     :     0.004935
      f-1     :     0.004905
      f+2     :     0.001606
      f-2     :     0.002221
      f+3     :     0.001669
      f-3     :     0.002493
 65 H s       :     0.628798  s :     0.628798
      pz      :     0.169064  p :     0.388055
      px      :     0.090120
      py      :     0.128871
      dz2     :     0.032619  d :     0.100636
      dxz     :     0.020368
      dyz     :     0.026389
      dx2y2   :     0.012385
      dxy     :     0.008875
 66 H s       :     0.624081  s :     0.624081
      pz      :     0.098293  p :     0.386438
      px      :     0.170105
      py      :     0.118040
      dz2     :     0.008144  d :     0.105242
      dxz     :     0.028300
      dyz     :     0.005985
      dx2y2   :     0.032716
      dxy     :     0.030097
 67 O s       :     3.213369  s :     3.213369
      pz      :     1.557103  p :     4.456813
      px      :     1.505862
      py      :     1.393848
      dz2     :     0.024315  d :     0.083559
      dxz     :     0.020958
      dyz     :     0.004906
      dx2y2   :     0.025204
      dxy     :     0.008176
      f0      :     0.002595  f :     0.018396
      f+1     :     0.001967
      f-1     :     0.001938
      f+2     :     0.004425
      f-2     :     0.001705
      f+3     :     0.001719
      f-3     :     0.004047
 68 H s       :     0.596023  s :     0.596023
      pz      :     0.085594  p :     0.322965
      px      :     0.079181
      py      :     0.158190
      dz2     :     0.008039  d :     0.083454
      dxz     :     0.001644
      dyz     :     0.025905
      dx2y2   :     0.025150
      dxy     :     0.022716
 69 H s       :     0.638938  s :     0.638938
      pz      :     0.142976  p :     0.395188
      px      :     0.160833
      py      :     0.091379
      dz2     :     0.025218  d :     0.105695
      dxz     :     0.027569
      dyz     :     0.010763
      dx2y2   :     0.023380
      dxy     :     0.018765
 70 O s       :     3.223642  s :     3.223642
      pz      :     1.460183  p :     4.529392
      px      :     1.548859
      py      :     1.520349
      dz2     :     0.006268  d :     0.080035
      dxz     :     0.020266
      dyz     :     0.028416
      dx2y2   :     0.006154
      dxy     :     0.018931
      f0      :     0.001941  f :     0.015484
      f+1     :     0.001685
      f-1     :     0.002363
      f+2     :     0.002154
      f-2     :     0.004008
      f+3     :     0.000884
      f-3     :     0.002450
 71 H s       :     0.634330  s :     0.634330
      pz      :     0.139484  p :     0.373663
      px      :     0.108269
      py      :     0.125911
      dz2     :     0.028411  d :     0.096809
      dxz     :     0.020027
      dyz     :     0.022383
      dx2y2   :     0.012035
      dxy     :     0.013952
 72 H s       :     0.583736  s :     0.583736
      pz      :     0.136775  p :     0.469017
      px      :     0.188058
      py      :     0.144184
      dz2     :     0.015945  d :     0.089357
      dxz     :     0.020095
      dyz     :     0.011310
      dx2y2   :     0.021166
      dxy     :     0.020840
 73 O s       :     3.230307  s :     3.230307
      pz      :     1.514632  p :     4.542189
      px      :     1.606717
      py      :     1.420840
      dz2     :     0.011872  d :     0.072955
      dxz     :     0.013302
      dyz     :     0.015921
      dx2y2   :     0.009816
      dxy     :     0.022043
      f0      :     0.000644  f :     0.016396
      f+1     :     0.003269
      f-1     :     0.003210
      f+2     :     0.000273
      f-2     :     0.003776
      f+3     :     0.004345
      f-3     :     0.000880
 74 H s       :     0.633344  s :     0.633344
      pz      :     0.098715  p :     0.382782
      px      :     0.135473
      py      :     0.148595
      dz2     :     0.011123  d :     0.100871
      dxz     :     0.009540
      dyz     :     0.021946
      dx2y2   :     0.030137
      dxy     :     0.028125
 75 H s       :     0.605154  s :     0.605154
      pz      :     0.140092  p :     0.346200
      px      :     0.120151
      py      :     0.085957
      dz2     :     0.026647  d :     0.086644
      dxz     :     0.020433
      dyz     :     0.017405
      dx2y2   :     0.010545
      dxy     :     0.011614
 76 O s       :     3.173479  s :     3.173479
      pz      :     1.491573  p :     4.451238
      px      :     1.363909
      py      :     1.595757
      dz2     :     0.016567  d :     0.100568
      dxz     :     0.031848
      dyz     :     0.017510
      dx2y2   :     0.018848
      dxy     :     0.015796
      f0      :     0.001736  f :     0.018314
      f+1     :     0.005148
      f-1     :     0.002143
      f+2     :     0.002893
      f-2     :     0.002149
      f+3     :     0.001412
      f-3     :     0.002833
 77 H s       :     0.604123  s :     0.604123
      pz      :     0.098994  p :     0.446572
      px      :     0.219780
      py      :     0.127798
      dz2     :     0.008452  d :     0.100743
      dxz     :     0.026497
      dyz     :     0.007306
      dx2y2   :     0.029737
      dxy     :     0.028751
 78 H s       :     0.624681  s :     0.624681
      pz      :     0.156199  p :     0.368186
      px      :     0.107942
      py      :     0.104045
      dz2     :     0.028265  d :     0.097026
      dxz     :     0.024116
      dyz     :     0.019821
      dx2y2   :     0.011473
      dxy     :     0.013352
 79 O s       :     3.242202  s :     3.242202
      pz      :     1.676252  p :     4.493198
      px      :     1.373446
      py      :     1.443499
      dz2     :     0.010366  d :     0.063057
      dxz     :     0.005163
      dyz     :     0.005688
      dx2y2   :     0.032341
      dxy     :     0.009499
      f0      :     0.002044  f :     0.018587
      f+1     :     0.000660
      f-1     :     0.001230
      f+2     :     0.003079
      f-2     :     0.000875
      f+3     :     0.006485
      f-3     :     0.004214
 80 H s       :     0.606517  s :     0.606517
      pz      :     0.111397  p :     0.357000
      px      :     0.155745
      py      :     0.089858
      dz2     :     0.010913  d :     0.092625
      dxz     :     0.030418
      dyz     :     0.001795
      dx2y2   :     0.021557
      dxy     :     0.027942
 81 H s       :     0.624111  s :     0.624111
      pz      :     0.117060  p :     0.372482
      px      :     0.086568
      py      :     0.168853
      dz2     :     0.010948  d :     0.097227
      dxz     :     0.004106
      dyz     :     0.030101
      dx2y2   :     0.029106
      dxy     :     0.022966
 82 O s       :     3.177158  s :     3.177158
      pz      :     1.632412  p :     4.445876
      px      :     1.473957
      py      :     1.339508
      dz2     :     0.015807  d :     0.100783
      dxz     :     0.011089
      dyz     :     0.008167
      dx2y2   :     0.048627
      dxy     :     0.017093
      f0      :     0.001698  f :     0.019980
      f+1     :     0.001885
      f-1     :     0.001142
      f+2     :     0.003538
      f-2     :     0.002625
      f+3     :     0.002996
      f-3     :     0.006096
 83 H s       :     0.607052  s :     0.607052
      pz      :     0.107985  p :     0.375028
      px      :     0.085951
      py      :     0.181092
      dz2     :     0.009529  d :     0.093500
      dxz     :     0.000915
      dyz     :     0.031922
      dx2y2   :     0.022551
      dxy     :     0.028584
 84 H s       :     0.622267  s :     0.622267
      pz      :     0.133957  p :     0.403889
      px      :     0.177758
      py      :     0.092174
      dz2     :     0.017616  d :     0.102785
      dxz     :     0.025092
      dyz     :     0.011419
      dx2y2   :     0.028617
      dxy     :     0.020042
 85 O s       :     3.181103  s :     3.181103
      pz      :     1.560195  p :     4.434574
      px      :     1.402897
      py      :     1.471482
      dz2     :     0.010486  d :     0.080389
      dxz     :     0.010773
      dyz     :     0.020387
      dx2y2   :     0.013129
      dxy     :     0.025615
      f0      :     0.001732  f :     0.016736
      f+1     :     0.001432
      f-1     :     0.002552
      f+2     :     0.003525
      f-2     :     0.003165
      f+3     :     0.001628
      f-3     :     0.002702
 86 H s       :     0.648413  s :     0.648413
      pz      :     0.164223  p :     0.416519
      px      :     0.103238
      py      :     0.149058
      dz2     :     0.029687  d :     0.111001
      dxz     :     0.016739
      dyz     :     0.026108
      dx2y2   :     0.021825
      dxy     :     0.016642
 87 H s       :     0.616599  s :     0.616599
      pz      :     0.106313  p :     0.372425
      px      :     0.163949
      py      :     0.102163
      dz2     :     0.009506  d :     0.092647
      dxz     :     0.025269
      dyz     :     0.007691
      dx2y2   :     0.027765
      dxy     :     0.022415
 88 O s       :     3.206988  s :     3.206988
      pz      :     1.408872  p :     4.453406
      px      :     1.538822
      py      :     1.505712
      dz2     :     0.007945  d :     0.088256
      dxz     :     0.018652
      dyz     :     0.026922
      dx2y2   :     0.018548
      dxy     :     0.016189
      f0      :     0.002071  f :     0.017822
      f+1     :     0.000873
      f-1     :     0.003694
      f+2     :     0.001745
      f-2     :     0.005452
      f+3     :     0.001937
      f-3     :     0.002050
 89 H s       :     0.608729  s :     0.608729
      pz      :     0.115933  p :     0.337172
      px      :     0.099533
      py      :     0.121706
      dz2     :     0.022499  d :     0.087907
      dxz     :     0.016070
      dyz     :     0.022448
      dx2y2   :     0.012654
      dxy     :     0.014237
 90 H s       :     0.612221  s :     0.612221
      pz      :     0.115920  p :     0.366542
      px      :     0.120966
      py      :     0.129656
      dz2     :     0.023109  d :     0.097514
      dxz     :     0.017158
      dyz     :     0.021550
      dx2y2   :     0.017581
      dxy     :     0.018115
 91 O s       :     3.167693  s :     3.167693
      pz      :     1.448207  p :     4.391428
      px      :     1.299359
      py      :     1.643861
      dz2     :     0.018609  d :     0.111356
      dxz     :     0.049411
      dyz     :     0.017215
      dx2y2   :     0.016408
      dxy     :     0.009714
      f0      :     0.003179  f :     0.023908
      f+1     :     0.006316
      f-1     :     0.003198
      f+2     :     0.004221
      f-2     :     0.003591
      f+3     :     0.000807
      f-3     :     0.002596
 92 H s       :     0.621385  s :     0.621385
      pz      :     0.154462  p :     0.388885
      px      :     0.115423
      py      :     0.118999
      dz2     :     0.029008  d :     0.106519
      dxz     :     0.025646
      dyz     :     0.020378
      dx2y2   :     0.012818
      dxy     :     0.018669
 93 H s       :     0.595830  s :     0.595830
      pz      :     0.099787  p :     0.338528
      px      :     0.130235
      py      :     0.108507
      dz2     :     0.010922  d :     0.091464
      dxz     :     0.027073
      dyz     :     0.007598
      dx2y2   :     0.021581
      dxy     :     0.024291
 94 O s       :     3.213015  s :     3.213015
      pz      :     1.619933  p :     4.463693
      px      :     1.406795
      py      :     1.436966
      dz2     :     0.010566  d :     0.077354
      dxz     :     0.017889
      dyz     :     0.002803
      dx2y2   :     0.034918
      dxy     :     0.011178
      f0      :     0.001363  f :     0.018828
      f+1     :     0.001040
      f-1     :     0.002161
      f+2     :     0.003553
      f-2     :     0.000357
      f+3     :     0.004760
      f-3     :     0.005593
 95 H s       :     0.601486  s :     0.601486
      pz      :     0.115633  p :     0.359434
      px      :     0.156291
      py      :     0.087510
      dz2     :     0.015178  d :     0.094505
      dxz     :     0.028546
      dyz     :     0.004589
      dx2y2   :     0.021428
      dxy     :     0.024764
 96 H s       :     0.621190  s :     0.621190
      pz      :     0.115964  p :     0.430855
      px      :     0.105253
      py      :     0.209637
      dz2     :     0.008353  d :     0.104072
      dxz     :     0.001536
      dyz     :     0.034708
      dx2y2   :     0.029922
      dxy     :     0.029553
 97 O s       :     3.178773  s :     3.178773
      pz      :     1.372259  p :     4.443400
      px      :     1.465857
      py      :     1.605284
      dz2     :     0.030897  d :     0.075230
      dxz     :     0.009034
      dyz     :     0.012014
      dx2y2   :     0.015076
      dxy     :     0.008210
      f0      :     0.005871  f :     0.018670
      f+1     :     0.002935
      f-1     :     0.003364
      f+2     :     0.001129
      f-2     :     0.001360
      f+3     :     0.001599
      f-3     :     0.002413
 98 H s       :     0.603145  s :     0.603145
      pz      :     0.209502  p :     0.434725
      px      :     0.097788
      py      :     0.127435
      dz2     :     0.031312  d :     0.100265
      dxz     :     0.030268
      dyz     :     0.034079
      dx2y2   :     0.002790
      dxy     :     0.001816
 99 H s       :     0.625962  s :     0.625962
      pz      :     0.100387  p :     0.416416
      px      :     0.179502
      py      :     0.136527
      dz2     :     0.014761  d :     0.112965
      dxz     :     0.027691
      dyz     :     0.005263
      dx2y2   :     0.030350
      dxy     :     0.034901
100 O s       :     3.209793  s :     3.209793
      pz      :     1.291344  p :     4.468828
      px      :     1.687174
      py      :     1.490310
      dz2     :     0.030090  d :     0.092473
      dxz     :     0.004089
      dyz     :     0.048793
      dx2y2   :     0.007492
      dxy     :     0.002009
      f0      :     0.002800  f :     0.018190
      f+1     :     0.001650
      f-1     :     0.006768
      f+2     :     0.003926
      f-2     :     0.001581
      f+3     :     0.000645
      f-3     :     0.000820
101 H s       :     0.598486  s :     0.598486
      pz      :     0.092565  p :     0.345362
      px      :     0.105507
      py      :     0.147290
      dz2     :     0.018700  d :     0.090233
      dxz     :     0.012160
      dyz     :     0.022114
      dx2y2   :     0.017796
      dxy     :     0.019462
102 H s       :     0.623480  s :     0.623480
      pz      :     0.142879  p :     0.376778
      px      :     0.118181
      py      :     0.115718
      dz2     :     0.027348  d :     0.099553
      dxz     :     0.029300
      dyz     :     0.031567
      dx2y2   :     0.005526
      dxy     :     0.005812
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 


                      *****************************
                      * 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      6.3536     6.0000    -0.3536     3.6831     3.6831    -0.0000
  1 H      0.8651     1.0000     0.1349     0.9878     0.9878     0.0000
  2 H      0.8382     1.0000     0.1618     0.9861     0.9861     0.0000
  3 C      6.1183     6.0000    -0.1183     3.5801     3.5801     0.0000
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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
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9903 B(  0-C ,  2-H ) :   1.0803 B(  0-C ,  3-C ) :   0.7320 
B(  0-C , 14-O ) :   0.9423 B(  3-C ,  4-H ) :   1.0331 B(  3-C ,  5-H ) :   1.0504 
B(  3-C ,  6-C ) :   0.8110 B(  3-C , 14-O ) :  -0.1524 B(  3-C ,100-O ) :   0.1200 
B(  6-C ,  7-H ) :   0.9668 B(  6-C ,  8-H ) :   1.0299 B(  6-C ,  9-C ) :   0.6087 
B(  6-C , 12-O ) :   0.1909 B(  9-C , 10-H ) :   1.0165 B(  9-C , 11-H ) :   1.0246 
B(  9-C , 12-O ) :   0.6563 B( 12-O , 13-H ) :   0.9763 B( 14-O , 15-H ) :   0.9416 
B( 16-O , 17-H ) :   1.0014 B( 16-O , 18-H ) :   0.9320 B( 19-O , 20-H ) :   0.9773 
B( 19-O , 21-H ) :   0.9027 B( 22-O , 23-H ) :   0.8961 B( 22-O , 24-H ) :   0.9705 
B( 25-O , 26-H ) :   0.9293 B( 25-O , 27-H ) :   0.8184 B( 28-O , 29-H ) :   0.9140 
B( 28-O , 30-H ) :   0.9232 B( 31-O , 32-H ) :   0.9521 B( 31-O , 33-H ) :   0.8808 
B( 34-O , 35-H ) :   0.9868 B( 34-O , 36-H ) :   0.8778 B( 37-O , 38-H ) :   0.8211 
B( 37-O , 39-H ) :   0.9523 B( 40-O , 41-H ) :   0.9265 B( 40-O , 42-H ) :   0.8914 
B( 43-O , 44-H ) :   0.9382 B( 43-O , 45-H ) :   0.9534 B( 46-O , 47-H ) :   0.9427 
B( 46-O , 48-H ) :   0.9441 B( 49-O , 50-H ) :   0.8926 B( 49-O , 51-H ) :   0.9336 
B( 52-O , 53-H ) :   0.9268 B( 52-O , 54-H ) :   0.8949 B( 55-O , 56-H ) :   0.9493 
B( 55-O , 57-H ) :   0.9715 B( 58-O , 59-H ) :   0.8835 B( 58-O , 60-H ) :   0.9383 
B( 61-O , 62-H ) :   0.8618 B( 61-O , 63-H ) :   0.9336 B( 64-O , 65-H ) :   0.9448 
B( 64-O , 66-H ) :   0.9579 B( 67-O , 68-H ) :   0.9243 B( 67-O , 69-H ) :   0.9540 
B( 70-O , 71-H ) :   0.9650 B( 70-O , 72-H ) :   0.8180 B( 73-O , 74-H ) :   0.9995 
B( 73-O , 75-H ) :   0.9070 B( 76-O , 77-H ) :   0.9237 B( 76-O , 78-H ) :   0.8901 
B( 79-O , 80-H ) :   0.9299 B( 79-O , 81-H ) :   0.9499 B( 82-O , 83-H ) :   0.9379 
B( 82-O , 84-H ) :   0.9199 B( 85-O , 86-H ) :   0.9701 B( 85-O , 87-H ) :   0.9296 
B( 88-O , 89-H ) :   0.9195 B( 88-O , 90-H ) :   0.9177 B( 91-O , 92-H ) :   0.9420 
B( 91-O , 93-H ) :   0.9159 B( 94-O , 95-H ) :   0.9093 B( 94-O , 96-H ) :   0.9429 
B( 97-O , 98-H ) :   0.9437 B( 97-O , 99-H ) :   0.9928 B(100-O ,101-H ) :   0.8995 
B(100-O ,102-H ) :   0.9586 

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

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

Total SCF time: 0 days 0 hours 9 min 39 sec 

Total time                  ....     579.635 sec
Sum of individual times     ....     562.592 sec  ( 97.1%)

Fock matrix formation       ....     497.866 sec  ( 85.9%)
  Split-RI-J                ....      41.867 sec  (  8.4% of F)
  Chain of spheres X        ....     419.275 sec  ( 84.2% of F)
  XC integration            ....      28.962 sec  (  5.8% of F)
    Basis function eval.    ....       5.587 sec  ( 19.3% of XC)
    Density eval.           ....      11.835 sec  ( 40.9% of XC)
    XC-Functional eval.     ....       0.289 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.474 sec  ( 25.8% of XC)
Diagonalization             ....      10.400 sec  (  1.8%)
Density matrix formation    ....       1.868 sec  (  0.3%)
Population analysis         ....       3.352 sec  (  0.6%)
Initial guess               ....       5.231 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.339 sec  (  2.0%)
SOSCF solution              ....      10.837 sec  (  1.9%)
Grid generation             ....      21.699 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1029.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2695.515932411512
-------------------------   --------------------



           ************************************************************
           *        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                  ...  628
Basis set dimensions             ... 2562
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 (  9.7 sec)
COSX-gradient                    ... done (112.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1575 FIXED CARTESIAN COORDINATES
   1   C   :    0.015228110   -0.014376093    0.002791424
   2   H   :   -0.014827080    0.018303577    0.003102016
   3   H   :   -0.010437719   -0.001438033   -0.009034833
   4   C   :   -0.005816416    0.022500116    0.014058672
   5   H   :    0.007499147   -0.007164327   -0.012955357
   6   H   :    0.012662552    0.001966532    0.004172489
   7   C   :    0.012728138   -0.011514709   -0.022191921
   8   H   :    0.003944837   -0.011338065    0.009124947
   9   H   :   -0.008005269    0.008557749    0.002219895
  10   C   :   -0.031936151    0.001408384   -0.005173113
  11   H   :    0.009814536   -0.003816980    0.001709454
  12   H   :    0.001315130    0.006115888    0.003328707
  13   O   :    0.010021723    0.002947241    0.005898308
  14   H   :    0.000861835    0.000103639   -0.007362718
  15   O   :    0.012464844   -0.001331116   -0.004428586
  16   H   :   -0.010846113   -0.000832352    0.010126735
  17   O   :    0.008885341   -0.024752603   -0.015135972
  18   H   :   -0.007814774    0.040400035    0.032260626
  19   H   :    0.007069153   -0.007646404   -0.013250959
  20   O   :   -0.004305629    0.009104014   -0.001153152
  21   H   :   -0.004948183    0.003746893    0.006192460
  22   H   :    0.005989424   -0.001875649   -0.003570542
  23   O   :    0.003095055   -0.002430557    0.003503964
  24   H   :   -0.005460622   -0.001652448   -0.008661784
  25   H   :    0.003954358    0.006889888    0.001163928
  26   O   :   -0.017614737   -0.003646262    0.010367302
  27   H   :    0.000126039    0.003682488   -0.005098282
  28   H   :    0.021168863   -0.006028364   -0.000194225
  29   O   :   -0.007410286    0.020077375   -0.004437367
  30   H   :    0.001819963   -0.001084927   -0.020191733
  31   H   :    0.006622662   -0.017640930    0.022578241
  32   O   :    0.001208217    0.002136663   -0.011179347
  33   H   :   -0.009377094    0.018141478    0.013957386
  34   H   :    0.007479834   -0.024118815   -0.001717387
  35   O   :    0.017817902   -0.045611970    0.023214672
  36   H   :   -0.016686155    0.017553173   -0.019556531
  37   H   :    0.019006546    0.031179450   -0.003609106
  38   O   :    0.017233235    0.005583109   -0.013500618
  39   H   :   -0.007700603   -0.010121145    0.010039146
  40   H   :    0.000111976    0.009468259   -0.000672611
  41   O   :   -0.008036974    0.000968814   -0.009362389
  42   H   :   -0.002112098    0.010805498    0.004113662
  43   H   :    0.007913406   -0.017627562    0.014421988
  44   O   :    0.002544514    0.006225609    0.000663512
  45   H   :    0.009079804   -0.005716226   -0.014386347
  46   H   :   -0.009501014   -0.001656415    0.004995738
  47   O   :   -0.027816043    0.006687413    0.028572694
  48   H   :    0.020161939   -0.002894960   -0.022865524
  49   H   :    0.002138342   -0.001240275    0.001296812
  50   O   :   -0.000227077   -0.002547551   -0.012567075
  51   H   :    0.001385383   -0.003780473    0.007823743
  52   H   :   -0.002304082    0.001910625    0.000595132
  53   O   :   -0.014501412   -0.021397412    0.019351219
  54   H   :   -0.004609777   -0.006814620   -0.000993463
  55   H   :    0.007785518    0.010333235   -0.012481664
  56   O   :   -0.020936043   -0.012966148    0.014412768
  57   H   :    0.015708865   -0.004041539   -0.000366359
  58   H   :    0.002051997    0.020387078   -0.015145365
  59   O   :   -0.033383588   -0.037061416    0.032027960
  60   H   :    0.023650710    0.021475096   -0.019015480
  61   H   :    0.000589310    0.003399085    0.005381773
  62   O   :   -0.000548114   -0.027206204    0.002635712
  63   H   :    0.021849065    0.000537166    0.000204048
  64   H   :   -0.001720441    0.016354395   -0.000214283
  65   O   :    0.016344524   -0.007387074    0.012104805
  66   H   :   -0.004601459   -0.000330724   -0.005573403
  67   H   :   -0.025608724    0.012664026   -0.005876168
  68   O   :    0.023662394    0.037950627    0.001656315
  69   H   :   -0.003108707   -0.031753420    0.005197578
  70   H   :   -0.013728635   -0.003157746   -0.013376905
  71   O   :    0.000244447    0.004098149   -0.003241403
  72   H   :    0.003457503    0.001820031   -0.010087581
  73   H   :   -0.018471876   -0.009290950    0.014798452
  74   O   :    0.005362435   -0.030451040    0.028968481
  75   H   :   -0.002671687    0.003209752    0.002868558
  76   H   :    0.010095803    0.021892798   -0.031224645
  77   O   :    0.028076135    0.000321009   -0.005948519
  78   H   :   -0.001278136   -0.000289606    0.004009890
  79   H   :   -0.007273472    0.006441260    0.005891540
  80   O   :   -0.022203554    0.023770580   -0.008115284
  81   H   :    0.004047652   -0.015508271    0.008270656
  82   H   :    0.014333485   -0.006454941    0.006230980
  83   O   :    0.007590231    0.008315865    0.004868629
  84   H   :   -0.000512129   -0.009429491    0.008407127
  85   H   :   -0.012341405   -0.001727118   -0.005305671
  86   O   :   -0.019835947    0.033021242   -0.024224575
  87   H   :    0.010745540   -0.030160697    0.031656322
  88   H   :    0.010941828   -0.005926562   -0.004433947
  89   O   :    0.015373140    0.013716922    0.022355326
  90   H   :   -0.017607523   -0.006658755   -0.023230479
  91   H   :    0.004549745    0.003705693   -0.003277260
  92   O   :    0.034732371   -0.014554275   -0.003624150
  93   H   :   -0.023241393    0.002276813   -0.033428798
  94   H   :   -0.010911586   -0.005440684    0.008548429
  95   O   :    0.024885861    0.007219891   -0.009680780
  96   H   :    0.008264043    0.012936501    0.005507413
  97   H   :   -0.019150015   -0.013873668    0.004909109
  98   O   :   -0.042520285    0.005735402    0.011835127
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 378   Q   :    0.173270617    0.220855299   -0.092852221
 379   Q   :    0.081501600   -0.185785881    0.216734527
 380   Q   :    0.209683541   -0.178524925    0.006836612
 381   Q   :   -0.117052089    0.114685918   -0.236471217
 382   Q   :   -0.086361226    0.070338870    0.237395816
 383   Q   :    0.147347200    0.219822042   -0.037040232
 384   Q   :   -0.003372668   -0.203716344   -0.170248516
 385   Q   :   -0.134991460   -0.016882711    0.194092898
 386   Q   :    0.107012754   -0.123197677   -0.187395570
 387   Q   :   -0.041185877   -0.063259500    0.279815474
 388   Q   :   -0.074749739    0.182294906   -0.090079459
 389   Q   :   -0.125217273   -0.113047707    0.238858388
 390   Q   :    0.004361136   -0.102732491   -0.271386511
 391   Q   :    0.128859544    0.221910822    0.040513509
 392   Q   :   -0.190374822   -0.144096438   -0.139409371
 393   Q   :   -0.043116331    0.231582378    0.150630251
 394   Q   :    0.240508670   -0.074415682   -0.018738718
 395   Q   :   -0.054114956   -0.159815191   -0.232019395
 396   Q   :   -0.120394490    0.241704843    0.053656953
 397   Q   :    0.170179543   -0.080805565    0.178502735
 398   Q   :   -0.129323217    0.251851333    0.051249700
 399   Q   :    0.244589099   -0.042785443   -0.011261377
 400   Q   :   -0.118455501   -0.202812397   -0.049209179
 401   Q   :    0.113560129    0.266582630   -0.029971635
 402   Q   :    0.088336553   -0.192995401    0.218796894
 403   Q   :   -0.199019007   -0.071989015   -0.182872244
 404   Q   :    0.179479337    0.016550780   -0.241867121
 405   Q   :   -0.226223391    0.157317767    0.081493360
 406   Q   :    0.045960458   -0.177886805    0.147666795
 407   Q   :   -0.210486970   -0.019075185    0.120713954
 408   Q   :    0.110006263   -0.075809237   -0.213443684
 409   Q   :    0.103891972    0.107295014    0.090070774
 410   Q   :    0.146549750    0.161143942    0.097075324
 411   Q   :   -0.100714703   -0.224234860    0.108591685
 412   Q   :   -0.051763791    0.054242707   -0.206735141
 413   Q   :    0.270482174    0.033668934    0.055288830
 414   Q   :   -0.083284348   -0.091670134   -0.254625413
 415   Q   :   -0.189737358    0.059037723    0.197654964
 416   Q   :    0.051707266   -0.187747484    0.238969386
 417   Q   :    0.252313586    0.102671496   -0.144602392
 418   Q   :   -0.305832753    0.087379385   -0.092264647
 419   Q   :   -0.140678531    0.105855083    0.166909204
 420   Q   :    0.078575200    0.127595142   -0.270514549
 421   Q   :    0.065409578   -0.224041276    0.090004608
 422   Q   :    0.057720845   -0.208029517   -0.177517836
 423   Q   :   -0.062036093   -0.007092178    0.245879759
 424   Q   :    0.020183827    0.228429598   -0.074034566
 425   Q   :   -0.258119716    0.095800295    0.132479066
 426   Q   :    0.036503771    0.017431679   -0.278641106
 427   Q   :    0.219878526   -0.107776515    0.148876705
 428   Q   :    0.102775888    0.091568057    0.245403035
 429   Q   :    0.181600819   -0.173280453   -0.189762997
 430   Q   :   -0.290241426    0.075487548   -0.052685617
 431   Q   :   -0.256566078    0.030901100    0.122648349
 432   Q   :    0.126551111    0.113185976   -0.182503462
 433   Q   :    0.126066505   -0.150424699    0.072340805
 434   Q   :   -0.266258473   -0.044758695    0.039014497
 435   Q   :    0.190026000    0.137680164    0.167454688
 436   Q   :    0.074520995   -0.098706097   -0.204323800
 437   Q   :    0.104930384    0.166691613    0.232861816
 438   Q   :    0.154618982   -0.047480592   -0.198807036
 439   Q   :   -0.259567130   -0.125477477   -0.033852053
 440   Q   :   -0.110769547   -0.091717709    0.240046909
 441   Q   :    0.188341888   -0.139601279   -0.157165248
 442   Q   :   -0.076429557    0.228388741   -0.086658862
 443   Q   :    0.158291578    0.121330772    0.170373928
 444   Q   :    0.071414192   -0.138339018   -0.196334821
 445   Q   :   -0.225539078    0.039067192    0.020280851
 446   Q   :   -0.069598491   -0.017067098   -0.288211090
 447   Q   :    0.254643889    0.084197294    0.072792693
 448   Q   :   -0.183668140   -0.062705426    0.211378295
 449   Q   :   -0.097821527   -0.126245517   -0.216747540
 450   Q   :    0.081825530    0.263114364    0.038320955
 451   Q   :    0.015041833   -0.130903081    0.179887866
 452   Q   :    0.199962943   -0.149578141   -0.149263891
 453   Q   :   -0.262481952   -0.006795520   -0.004466193
 454   Q   :    0.072047206    0.149119268    0.155513523
 455   Q   :   -0.119893364    0.128377825    0.227899170
 456   Q   :   -0.146410802   -0.202791390   -0.174621592
 457   Q   :    0.260560644    0.064818161   -0.054370748
 458   Q   :   -0.121180607    0.171551170    0.178684085
 459   Q   :   -0.046731354   -0.038645080   -0.233170578
 460   Q   :    0.186481367   -0.132483334    0.070144143
 461   Q   :   -0.127569533    0.146011347   -0.163602706
 462   Q   :    0.152510494    0.040476925    0.224881268
 463   Q   :   -0.017956791   -0.191410451   -0.066034044
 464   Q   :    0.198788004    0.223718230    0.020264254
 465   Q   :   -0.037265506   -0.239361378    0.128772488
 466   Q   :   -0.164966581    0.010911948   -0.152658399
 467   Q   :   -0.095211210   -0.162787085   -0.246482707
 468   Q   :   -0.137245422    0.183458635    0.146760584
 469   Q   :    0.230693678   -0.020381639    0.099603647
 470   Q   :   -0.193303955   -0.111466263   -0.162889121
 471   Q   :    0.213825574   -0.161289198    0.148209261
 472   Q   :   -0.024172823    0.268828475    0.022830368
 473   Q   :   -0.037068080   -0.190958953    0.155543479
 474   Q   :   -0.171767280    0.095412920   -0.223591229
 475   Q   :    0.209961664    0.086267116    0.070386533
 476   Q   :   -0.010784048   -0.224518331    0.155779984
 477   Q   :   -0.183032853    0.167599262   -0.051650803
 478   Q   :    0.188402781    0.052693859   -0.102677284
 479   Q   :    0.148152452    0.181155855    0.191014023
 480   Q   :   -0.226805844    0.073144046   -0.139089475
 481   Q   :    0.090477468   -0.252431859   -0.044447738
 482   Q   :   -0.196989252    0.119963994   -0.204425589
 483   Q   :    0.108450586   -0.261466159   -0.011541144
 484   Q   :    0.084120497    0.146907713    0.221502037
 485   Q   :   -0.046802193   -0.276967843   -0.024135902
 486   Q   :    0.213203446    0.131863768   -0.152493495
 487   Q   :   -0.155601914    0.151623489    0.182237584
 488   Q   :   -0.192613605   -0.202649618   -0.073226090
 489   Q   :    0.000318305    0.203192068    0.180436818
 490   Q   :    0.190616893    0.004676157   -0.095750573
 491   Q   :    0.063691241   -0.051612372    0.230219167
 492   Q   :   -0.163388865   -0.099027975   -0.172315226
 493   Q   :    0.092967987    0.147891089   -0.047575589
 494   Q   :    0.002640122    0.046504071   -0.238284307
 495   Q   :   -0.242273210    0.055111911    0.178276039
 496   Q   :    0.236994781   -0.112547542    0.078947950
 497   Q   :    0.135291788    0.193756340   -0.131673623
 498   Q   :   -0.013957470   -0.050350557    0.226309011
 499   Q   :   -0.119356056   -0.143261015   -0.102022703
 500   Q   :    0.155672856   -0.065149582   -0.244057050
 501   Q   :   -0.106958695   -0.213163363    0.196833364
 502   Q   :   -0.049811755    0.277072730    0.058578730
 503   Q   :   -0.265417825   -0.005599981    0.145042751
 504   Q   :    0.026823232   -0.096285226   -0.275629729
 505   Q   :    0.233210816    0.096605414    0.133023054
 506   Q   :    0.056380675    0.240518177   -0.182266970
 507   Q   :   -0.048643542   -0.253936711   -0.065812555
 508   Q   :   -0.011736043    0.006063946    0.238610975
 509   Q   :   -0.189148746    0.124321472   -0.117783465
 510   Q   :    0.000123545   -0.169441917    0.170957055
 511   Q   :    0.193862092    0.049716761   -0.050958433
 512   Q   :    0.280089456    0.042259230    0.049033870
 513   Q   :   -0.155517597   -0.221409587    0.100246391
 514   Q   :   -0.133928362    0.178021108   -0.153047918
 515   Q   :   -0.102808900    0.241197091   -0.114720979
 516   Q   :    0.201765509   -0.199786316   -0.103102393
 517   Q   :   -0.103895262   -0.042755530    0.217042724
 518   Q   :   -0.247642428   -0.102978704    0.116899148
 519   Q   :    0.280509490   -0.126666198    0.052263603
 520   Q   :   -0.027591522    0.226729495   -0.174784196
 521   Q   :   -0.116054833    0.024048694   -0.235434291
 522   Q   :    0.157201514   -0.176003565    0.104240726
 523   Q   :   -0.029006819    0.158194375    0.126989269
 524   Q   :    0.075484908    0.258021223   -0.002605828
 525   Q   :    0.168768846   -0.220827216    0.026210217
 526   Q   :   -0.231111242   -0.035715639   -0.022015627
 527   Q   :    0.031297871    0.284344356    0.081440883
 528   Q   :    0.234409533   -0.197834700    0.062380429
 529   Q   :   -0.261763286   -0.084589552   -0.132922995
 530   Q   :   -0.006545233    0.241099593   -0.101419078
 531   Q   :   -0.023309107   -0.249105696   -0.122781741
 532   Q   :    0.034926060    0.006911918    0.238220758
 533   Q   :    0.048271315    0.257417203   -0.019973645
 534   Q   :    0.175260061   -0.226483739   -0.103697654
 535   Q   :   -0.223320149   -0.043657256    0.110891852
 536   Q   :    0.037890814   -0.245887035   -0.178769385
 537   Q   :   -0.217810537    0.118479177    0.076402295
 538   Q   :    0.188685680    0.126086313    0.102362198
 539   Q   :   -0.214979502   -0.055926540    0.099053371
 540   Q   :    0.137113327    0.251819763   -0.045280125
 541   Q   :    0.085147034   -0.196016938   -0.058092156
 542   Q   :   -0.247030745    0.001124863   -0.138441993
 543   Q   :    0.248754702    0.104022206   -0.138851070
 544   Q   :    0.003294181   -0.094810718    0.283417708
 545   Q   :    0.149399171    0.201662729   -0.138264927
 546   Q   :   -0.269267571   -0.059940278   -0.029221940
 547   Q   :    0.106223126   -0.140516049    0.171146308
 548   Q   :   -0.223363773    0.038214716   -0.147183702
 549   Q   :    0.123409448    0.179891853    0.142438976
 550   Q   :    0.094014403   -0.206401218   -0.000136686
 551   Q   :   -0.109860232   -0.165410516   -0.198217939
 552   Q   :   -0.152717320    0.158837466    0.211483599
 553   Q   :    0.257915556    0.001889872   -0.006840598
 554   Q   :   -0.120922289    0.239937098   -0.152530048
 555   Q   :    0.271635232   -0.102379898   -0.066616817
 556   Q   :   -0.150322205   -0.145452942    0.225112518
 557   Q   :    0.128157465   -0.229455791    0.059329650
 558   Q   :   -0.211870700    0.121654452    0.163014489
 559   Q   :    0.085306336    0.124499346   -0.222455787
 560   Q   :   -0.147396585    0.107055775   -0.213496791
 561   Q   :    0.025543945   -0.272807548    0.060310883
 562   Q   :    0.122215221    0.169692934    0.152515804
 563   Q   :   -0.019982986   -0.106914422   -0.287978254
 564   Q   :   -0.213148211    0.162535466    0.114486344
 565   Q   :    0.227450253   -0.059236021    0.172013723
 566   Q   :   -0.282078437    0.051597527    0.162981954
 567   Q   :    0.035462650   -0.167954723   -0.239572444
 568   Q   :    0.248814936    0.116389454    0.090370767
 569   Q   :    0.184818100    0.100179038   -0.160300077
 570   Q   :   -0.212562935    0.124807383    0.155476007
 571   Q   :    0.014307774   -0.227687840   -0.000603473
 572   Q   :    0.000885984    0.023156794   -0.315033500
 573   Q   :   -0.267480529   -0.082466028    0.148690572
 574   Q   :    0.268493397    0.065898446    0.165183070
 575   Q   :   -0.171715641   -0.207176598   -0.086695311
 576   Q   :   -0.023444262    0.117229411    0.272463375
 577   Q   :    0.203138412    0.092583334   -0.185981819
 578   Q   :    0.188914675    0.061034697    0.052067845
 579   Q   :   -0.231480057    0.115849495    0.146768868
 580   Q   :    0.021762677   -0.186856604   -0.188351607
 581   Q   :    0.245430946    0.054793952   -0.114946630
 582   Q   :   -0.037103320   -0.131664731    0.233887912
 583   Q   :   -0.212939645    0.086779870   -0.131898890
 584   Q   :   -0.151612796   -0.229371421   -0.033383204
 585   Q   :    0.280983882    0.041919096   -0.089377403
 586   Q   :   -0.123047782    0.184376429    0.117012949
 587   Q   :    0.065240857    0.250717972    0.125294846
 588   Q   :   -0.263983361   -0.036017943   -0.130093081
 589   Q   :    0.186041989   -0.215125307    0.004360966
 590   Q   :   -0.260471140    0.063876127   -0.181729616
 591   Q   :   -0.050528966   -0.110807013    0.280119336
 592   Q   :    0.306678401    0.044514415   -0.100271388
 593   Q   :   -0.170610491   -0.160902655   -0.130017455
 594   Q   :    0.110183880    0.230558914   -0.062404532
 595   Q   :    0.057599894   -0.080779284    0.187403368
 596   Q   :    0.107383730   -0.002828700   -0.288520681
 597   Q   :   -0.268770533    0.000243676    0.056238905
 598   Q   :    0.169519601   -0.001855906    0.221004625
 599   Q   :   -0.076415706   -0.093954026    0.233671027
 600   Q   :    0.226059054    0.158158904   -0.046401821
 601   Q   :   -0.142298379   -0.053541450   -0.187631069
 602   Q   :    0.047070472   -0.107111205   -0.222576201
 603   Q   :    0.103216464    0.230542569    0.121829738
 604   Q   :   -0.156606710   -0.111936697    0.096400672
 605   Q   :    0.035590931    0.152665425    0.220033494
 606   Q   :   -0.141717804   -0.237146779   -0.031590807
 607   Q   :    0.103310089    0.080228666   -0.184993475
 608   Q   :   -0.160130725    0.030894836   -0.219682859
 609   Q   :    0.142986144    0.196974507    0.121215262
 610   Q   :    0.021035241   -0.221097347    0.088902222
 611   Q   :    0.163390319   -0.242434131    0.027298079
 612   Q   :    0.026192570    0.232615227    0.143470377
 613   Q   :   -0.190215567    0.008355181   -0.177595334
 614   Q   :    0.189941006    0.209795989   -0.107659911
 615   Q   :   -0.148294316   -0.181077653   -0.187446950
 616   Q   :   -0.043690209   -0.029441664    0.291577519
 617   Q   :   -0.049647431   -0.302157286   -0.161013829
 618   Q   :    0.023947540    0.219637032   -0.132370372
 619   Q   :    0.026140496    0.066603519    0.297590238
 620   Q   :   -0.254630631   -0.050950129    0.016236852
 621   Q   :    0.211361338   -0.149758232    0.072643324
 622   Q   :    0.048623178    0.189580711   -0.087945774
 623   Q   :   -0.084161240   -0.247126741    0.017211666
 624   Q   :    0.236164666    0.139386405    0.113195278
 625   Q   :   -0.147495739    0.118298148   -0.122750691
 626   Q   :   -0.069443287   -0.043209149    0.214406085
 627   Q   :    0.067717977   -0.180474108   -0.220505562
 628   Q   :    0.008623647    0.225652183    0.006060629

Difference to translation invariance:
           :    0.0001813435    0.0007345057    0.0000342307

Difference to rotation invariance:
           :   -0.0122127311    0.0030421204    0.0068345665

Norm of the cartesian gradient     ...    6.3725327394
RMS gradient                       ...    0.1468154045
MAX gradient                       ...    0.3387150297

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

Total SCF gradient time            ...      182.960 sec

One electron gradient       ....      24.873 sec  ( 13.6%)
RI-J Coulomb gradient       ....       9.712 sec  (  5.3%)
COSX gradient               ....     112.172 sec  ( 61.3%)
XC gradient                 ....      15.091 sec  (  8.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 750.4 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                                         ... final066.orca.gbw
Electron density                                ... final066.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.356196, 18.792966 20.920850)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.26407      -0.24681       0.43036
Nuclear contribution   :      0.39513       2.19641      -7.45294
                        -----------------------------------------
Total Dipole Moment    :      0.65920       1.94960      -7.02258
                        -----------------------------------------
Magnitude (a.u.)       :      7.31793
Magnitude (Debye)      :     18.60070



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001945     0.001352     0.001318 
Rotational constants in MHz :    58.319297    40.520360    39.505519 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     2.943440     3.303600    -5.828762 
x,y,z [Debye]:     7.481629     8.397085   -14.815536 

 

Timings for individual modules:

Sum of individual times         ...      784.434 sec (=  13.074 min)
GTO integral calculation        ...       12.554 sec (=   0.209 min)   1.6 %
SCF iterations                  ...      584.312 sec (=   9.739 min)  74.5 %
SCF Gradient evaluation         ...      187.568 sec (=   3.126 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 12 seconds 7 msec
