
                                 *****************
                                 * 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 = final010.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.41  9.22  9.68  #1
| 28>   H  10.36  8.11  9.68  #2
| 29>   H  11.22  9.61  9.06  #3
| 30>   C  10.72  9.53  11.16  #4
| 31>   H  10.2  8.74  11.72  #5
| 32>   H  11.75  9.29  11.3  #6
| 33>   C  10.35  10.93  11.59  #7
| 34>   H  10.23  10.81  12.68  #8
| 35>   H  9.38  11.41  11.25  #9
| 36>   C  11.58  11.94  11.28  #10
| 37>   H  11.9  11.87  10.23  #11
| 38>   H  12.53  11.7  11.8  #12
| 39>   O  11.14  13.32  11.47  #13
| 40>   H  10.65  13.53  10.62  #14
| 41>   O  9.11  9.62  9.24  #15
| 42>   H  9.16  10.51  8.96  #16
| 43>   O  13.18  6.85  13.52  #17
| 44>   H  12.98  7.8  13.58  #18
| 45>   H  12.91  6.56  12.63  #19
| 46>   O  11.21  14.95  13.75  #20
| 47>   H  11.98  14.59  14.2  #21
| 48>   H  11.08  14.4  12.92  #22
| 49>   O  9.59  9.05  14.63  #23
| 50>   H  10.14  8.28  14.57  #24
| 51>   H  9.25  8.95  15.53  #25
| 52>   O  11.77  16.01  8.61  #26
| 53>   H  11.84  16.98  8.71  #27
| 54>   H  11.94  15.74  9.58  #28
| 55>   O  7.49  10.96  14.08  #29
| 56>   H  6.59  10.96  13.61  #30
| 57>   H  8.03  10.2  13.84  #31
| 58>   O  8.04  14.93  10.78  #32
| 59>   H  8.41  15.75  11.16  #33
| 60>   H  7.1  15.01  10.94  #34
| 61>   O  13.94  3.68  14.37  #35
| 62>   H  14.2  4.66  14.43  #36
| 63>   H  12.96  3.66  14.42  #37
| 64>   O  15.52  6.11  14.81  #38
| 65>   H  16.28  6.04  14.22  #39
| 66>   H  14.93  6.73  14.29  #40
| 67>   O  14.59  16.03  7.31  #41
| 68>   H  13.64  15.9  7.58  #42
| 69>   H  14.97  15.19  7.06  #43
| 70>   O  6.67  9.42  8.28  #44
| 71>   H  7.56  9.67  8.6  #45
| 72>   H  6.19  10.18  7.94  #46
| 73>   O  7.48  13.52  12.99  #47
| 74>   H  7.79  12.63  13.26  #48
| 75>   H  8.01  13.86  12.24  #49
| 76>   O  7.49  8.4  17.03  #50
| 77>   H  7.4  8.31  17.96  #51
| 78>   H  6.65  8.04  16.72  #52
| 79>   O  7.32  11.01  16.82  #53
| 80>   H  7.44  10.02  16.82  #54
| 81>   H  7.7  11.23  15.99  #55
| 82>   O  13.2  9.69  14.19  #56
| 83>   H  12.62  10.27  14.75  #57
| 84>   H  13.99  10.21  13.98  #58
| 85>   O  10.53  13.59  8.71  #59
| 86>   H  10.14  14.4  8.35  #60
| 87>   H  11.23  13.43  8.06  #61
| 88>   O  9.03  11.29  5.88  #62
| 89>   H  8.75  11.13  6.79  #63
| 90>   H  8.88  10.44  5.34  #64
| 91>   O  8  6.69  10.88  #65
| 92>   H  7.56  7.17  11.55  #66
| 93>   H  8.36  7.33  10.25  #67
| 94>   O  4.88  11.32  12.89  #68
| 95>   H  4.49  10.52  13.15  #69
| 96>   H  4.62  11.96  13.6  #70
| 97>   O  11.78  18.77  8.45  #71
| 98>   H  11.27  19.48  8.07  #72
| 99>   H  12.27  19.07  9.24  #73
|100>   O  12.4  13.39  15.73  #74
|101>   H  13.22  13.42  15.32  #75
|102>   H  12.53  13.98  16.46  #76
|103>   O  8.32  12.08  8.43  #77
|104>   H  8.93  12.79  8.64  #78
|105>   H  7.54  12.45  8.06  #79
|106>   O  12.62  6.13  10.76  #80
|107>   H  11.71  5.86  11.05  #81
|108>   H  12.96  5.34  10.38  #82
|109>   O  12.15  16.65  11.45  #83
|110>   H  11.25  16.76  11.74  #84
|111>   H  12.58  15.87  11.89  #85
|112>   O  9.61  16.84  12.63  #86
|113>   H  9.99  16.25  13.3  #87
|114>   H  9.03  17.46  13.06  #88
|115>   O  9.48  18.77  10.46  #89
|116>   H  9.63  19.72  10.56  #90
|117>   H  10.13  18.6  9.77  #91
|118>   O  11.13  10.74  16.12  #92
|119>   H  11.57  11.61  16.08  #93
|120>   H  10.59  10.69  15.34  #94
|121>   O  9.46  14.84  16.39  #95
|122>   H  9.95  14.64  15.57  #96
|123>   H  9.6  15.82  16.54  #97
|124>   O  10.42  6.31  14.74  #98
|125>   H  11.35  6.01  15  #99
|126>   H  9.84  6.1  15.48  #100
|127>   O  7.29  7.74  13.46  #101
|128>   H  8.24  7.88  13.64  #102
|129>   H  6.97  7.13  14.1  #103
|130>   Q  0.6645  13.24$  6.27$  16.99$
|131>   Q  0.6645  12.32$  5.48$  17.89$
|132>   Q  -1.3290  12.66$  5.68$  17.14$
|133>   Q  0.6645  12.14$  3.47$  2.57$
|134>   Q  0.6645  12.59$  3.77$  1.06$
|135>   Q  -1.3290  12.16$  3.86$  1.79$
|136>   Q  0.6645  6.95$  17.59$  13.22$
|137>   Q  0.6645  7.31$  18.41$  14.56$
|138>   Q  -1.3290  7.27$  18.24$  13.72$
|139>   Q  0.6645  12.32$  12.91$  21.58$
|140>   Q  0.6645  13.37$  12.39$  20.69$
|141>   Q  -1.3290  12.77$  12.3$  21.26$
|142>   Q  0.6645  4.54$  12.98$  9.38$
|143>   Q  0.6645  3.66$  13.77$  8.43$
|144>   Q  -1.3290  4.26$  13.67$  9$
|145>   Q  0.6645  3.19$  4.89$  8.73$
|146>   Q  0.6645  2.25$  3.79$  8.06$
|147>   Q  -1.3290  2.55$  4.31$  8.68$
|148>   Q  0.6645  7.02$  2.82$  17.14$
|149>   Q  0.6645  8.17$  3.02$  18.06$
|150>   Q  -1.3290  7.62$  2.56$  17.63$
|151>   Q  0.6645  14.22$  20.74$  7.2$
|152>   Q  0.6645  13.69$  19.41$  6.59$
|153>   Q  -1.3290  14.29$  19.94$  6.88$
|154>   Q  0.6645  5.13$  1.12$  5.77$
|155>   Q  0.6645  6.75$  0.9$  5.84$
|156>   Q  -1.3290  5.97$  1.32$  5.84$
|157>   Q  0.6645  5.11$  15.9$  12.82$
|158>   Q  0.6645  6.48$  15.21$  13.03$
|159>   Q  -1.3290  5.95$  15.87$  12.94$
|160>   Q  0.6645  7.17$  7.56$  20.49$
|161>   Q  0.6645  6.53$  6.64$  19.46$
|162>   Q  -1.3290  7.06$  7.25$  19.71$
|163>   Q  0.6645  10.27$  7.81$  4.52$
|164>   Q  0.6645  11.29$  7.08$  5.41$
|165>   Q  -1.3290  10.91$  7.26$  4.69$
|166>   Q  0.6645  6.82$  7.61$  7.25$
|167>   Q  0.6645  7.96$  6.56$  7.03$
|168>   Q  -1.3290  7.25$  7.01$  6.83$
|169>   Q  0.6645  6.52$  14.05$  2.29$
|170>   Q  0.6645  6.89$  13.04$  3.43$
|171>   Q  -1.3290  6.98$  13.76$  2.95$
|172>   Q  0.6645  7.85$  18.33$  10.24$
|173>   Q  0.6645  6.41$  18.67$  10.82$
|174>   Q  -1.3290  6.97$  18.34$  10.27$
|175>   Q  0.6645  18.37$  7.33$  4.84$
|176>   Q  0.6645  19.07$  7.11$  3.38$
|177>   Q  -1.3290  19.02$  7.2$  4.26$
|178>   Q  0.6645  18.04$  7.11$  12.79$
|179>   Q  0.6645  18.87$  6.11$  13.62$
|180>   Q  -1.3290  18.18$  6.4$  13.19$
|181>   Q  0.6645  7.95$  14.46$  17.4$
|182>   Q  0.6645  7.22$  13.64$  18.55$
|183>   Q  -1.3290  7.41$  14.35$  18.08$
|184>   Q  0.6645  1.67$  9.33$  10.19$
|185>   Q  0.6645  0.52$  8.7$  11.07$
|186>   Q  -1.3290  1.12$  9.29$  10.85$
|187>   Q  0.6645  9.62$  4.6$  19.53$
|188>   Q  0.6645  8.36$  5.54$  19.57$
|189>   Q  -1.3290  8.79$  4.8$  19.43$
|190>   Q  0.6645  17.6$  4.98$  11.74$
|191>   Q  0.6645  17.1$  4.46$  10.45$
|192>   Q  -1.3290  17.32$  4.39$  11.24$
|193>   Q  0.6645  4.43$  15.7$  9.44$
|194>   Q  0.6645  5.34$  16.89$  9.75$
|195>   Q  -1.3290  4.61$  16.51$  9.58$
|196>   Q  0.6645  6.89$  12.69$  0.58$
|197>   Q  0.6645  7.6$  11.96$  -0.72$
|198>   Q  -1.3290  7.18$  12.05$  0.09$
|199>   Q  0.6645  16.81$  13.86$  6.25$
|200>   Q  0.6645  17.27$  15.02$  7.2$
|201>   Q  -1.3290  16.8$  14.34$  6.96$
|202>   Q  0.6645  15.24$  10.04$  11.92$
|203>   Q  0.6645  15.32$  9.18$  10.57$
|204>   Q  -1.3290  15.62$  9.68$  11.2$
|205>   Q  0.6645  16.08$  7.1$  9$
|206>   Q  0.6645  16.87$  5.75$  8.74$
|207>   Q  -1.3290  16.73$  6.59$  8.95$
|208>   Q  0.6645  6.53$  18.06$  6.93$
|209>   Q  0.6645  7.8$  17.52$  7.52$
|210>   Q  -1.3290  7.35$  17.98$  6.99$
|211>   Q  0.6645  6.03$  2.25$  7.5$
|212>   Q  0.6645  6.25$  1.45$  8.71$
|213>   Q  -1.3290  6.13$  2.15$  8.31$
|214>   Q  0.6645  15.78$  0.86$  8.78$
|215>   Q  0.6645  14.32$  1.27$  8.86$
|216>   Q  -1.3290  14.98$  0.87$  8.51$
|217>   Q  0.6645  14.99$  2.83$  12.97$
|218>   Q  0.6645  16.02$  2.79$  11.84$
|219>   Q  -1.3290  15.32$  2.54$  12.24$
|220>   Q  0.6645  11.9$  4.15$  5.27$
|221>   Q  0.6645  11.43$  5.04$  4.12$
|222>   Q  -1.3290  11.56$  4.29$  4.52$
|223>   Q  0.6645  19.41$  17.03$  11.57$
|224>   Q  0.6645  18.78$  17.84$  10.35$
|225>   Q  -1.3290  18.82$  17.47$  11.13$
|226>   Q  0.6645  19.02$  7.16$  9.37$
|227>   Q  0.6645  20.4$  7.15$  10.05$
|228>   Q  -1.3290  19.87$  7.21$  9.39$
|229>   Q  0.6645  12.47$  18.39$  14.12$
|230>   Q  0.6645  11.35$  17.97$  13.35$
|231>   Q  -1.3290  11.69$  18.44$  13.92$
|232>   Q  0.6645  9.01$  4.76$  7$
|233>   Q  0.6645  10.04$  5.53$  7.84$
|234>   Q  -1.3290  9.27$  5.26$  7.62$
|235>   Q  0.6645  1.88$  7.35$  8.62$
|236>   Q  0.6645  1.81$  6.86$  10.09$
|237>   Q  -1.3290  2.16$  7.26$  9.43$
|238>   Q  0.6645  10.2$  1.8$  10.79$
|239>   Q  0.6645  9.93$  3.18$  10.54$
|240>   Q  -1.3290  10.42$  2.57$  10.74$
|241>   Q  0.6645  19.32$  13.17$  13.58$
|242>   Q  0.6645  19.76$  14.06$  12.42$
|243>   Q  -1.3290  19.48$  13.34$  12.77$
|244>   Q  0.6645  15.8$  19.32$  15.95$
|245>   Q  0.6645  14.78$  19.12$  14.8$
|246>   Q  -1.3290  15.05$  19.26$  15.57$
|247>   Q  0.6645  6.61$  4.42$  3.38$
|248>   Q  0.6645  6.51$  2.89$  3.68$
|249>   Q  -1.3290  6.89$  3.65$  3.55$
|250>   Q  0.6645  5.81$  9.14$  2.81$
|251>   Q  0.6645  5.79$  8.86$  4.38$
|252>   Q  -1.3290  6.03$  9.24$  3.66$
|253>   Q  0.6645  12.75$  16.5$  19.42$
|254>   Q  0.6645  13.04$  17.41$  20.72$
|255>   Q  -1.3290  12.79$  16.74$  20.24$
|256>   Q  0.6645  3.98$  8.52$  11.59$
|257>   Q  0.6645  2.54$  8.85$  11.97$
|258>   Q  -1.3290  3.34$  8.6$  12.13$
|259>   Q  0.6645  4.28$  5.12$  1.94$
|260>   Q  0.6645  4.57$  5.9$  3.18$
|261>   Q  -1.3290  4.1$  5.4$  2.7$
|262>   Q  0.6645  11.22$  15.51$  5.11$
|263>   Q  0.6645  11.61$  14.06$  4.74$
|264>   Q  -1.3290  11.73$  14.83$  5.04$
|265>   Q  0.6645  7.22$  11.78$  5.12$
|266>   Q  0.6645  6.06$  11.11$  4.32$
|267>   Q  -1.3290  6.48$  11.75$  4.71$
|268>   Q  0.6645  14.6$  1.69$  16.95$
|269>   Q  0.6645  14.31$  3.02$  16.3$
|270>   Q  -1.3290  14.71$  2.49$  16.85$
|271>   Q  0.6645  8.15$  8.83$  3.88$
|272>   Q  0.6645  8.3$  8.31$  5.46$
|273>   Q  -1.3290  8.49$  8.73$  4.7$
|274>   Q  0.6645  3.64$  1.12$  7.38$
|275>   Q  0.6645  3.79$  2.59$  7.82$
|276>   Q  -1.3290  3.56$  1.96$  7.3$
|277>   Q  0.6645  11.63$  1.52$  6.62$
|278>   Q  0.6645  10.58$  2.13$  7.52$
|279>   Q  -1.3290  11.33$  2.13$  7.1$
|280>   Q  0.6645  6.74$  6.76$  3.57$
|281>   Q  0.6645  6.4$  6.54$  5.05$
|282>   Q  -1.3290  6.3$  6.41$  4.2$
|283>   Q  0.6645  1.34$  10.52$  16.62$
|284>   Q  0.6645  1.96$  11.18$  15.44$
|285>   Q  -1.3290  1.74$  10.52$  15.85$
|286>   Q  0.6645  5.29$  8.26$  9.06$
|287>   Q  0.6645  3.91$  7.68$  9.59$
|288>   Q  -1.3290  4.76$  7.9$  9.62$
|289>   Q  0.6645  19.07$  9.42$  11.49$
|290>   Q  0.6645  17.52$  9.2$  11.54$
|291>   Q  -1.3290  18.34$  9.01$  11.64$
|292>   Q  0.6645  14.7$  10.58$  6.38$
|293>   Q  0.6645  13.7$  10.39$  5.26$
|294>   Q  -1.3290  13.92$  10.58$  6.04$
|295>   Q  0.6645  1.35$  14.32$  8.59$
|296>   Q  0.6645  1.64$  14.98$  7.22$
|297>   Q  -1.3290  1.67$  14.91$  8.09$
|298>   Q  0.6645  2.94$  3.14$  14.41$
|299>   Q  0.6645  3.16$  4.29$  13.37$
|300>   Q  -1.3290  2.7$  3.73$  13.81$
|301>   Q  0.6645  6.92$  15.13$  4.41$
|302>   Q  0.6645  7.11$  16.41$  5.29$
|303>   Q  -1.3290  6.8$  15.66$  5.08$
|304>   Q  0.6645  9.34$  10.23$  1.64$
|305>   Q  0.6645  7.93$  10.56$  1.44$
|306>   Q  -1.3290  8.57$  10.14$  1.85$
|307>   Q  0.6645  5.73$  13.8$  7.67$
|308>   Q  0.6645  6.34$  14.4$  6.4$
|309>   Q  -1.3290  6.32$  13.92$  7.1$
|310>   Q  0.6645  17.6$  9.94$  17.75$
|311>   Q  0.6645  17.04$  10.09$  19.13$
|312>   Q  -1.3290  17.61$  9.87$  18.57$
|313>   Q  0.6645  6.9$  20.05$  12.52$
|314>   Q  0.6645  6.47$  21.39$  11.85$
|315>   Q  -1.3290  6.6$  20.58$  11.88$
|316>   Q  0.6645  10.42$  11.92$  4.9$
|317>   Q  0.6645  11.64$  11.6$  4.13$
|318>   Q  -1.3290  10.99$  12.06$  4.32$
|319>   Q  0.6645  3.8$  8.18$  4.98$
|320>   Q  0.6645  4.18$  7.66$  6.31$
|321>   Q  -1.3290  4.23$  8.21$  5.71$
|322>   Q  0.6645  16.26$  12.79$  4.4$
|323>   Q  0.6645  17.1$  11.68$  5.27$
|324>   Q  -1.3290  16.95$  12.38$  4.79$
|325>   Q  0.6645  19.55$  12.36$  16.18$
|326>   Q  0.6645  18.93$  11.58$  15.19$
|327>   Q  -1.3290  19.05$  12.27$  15.54$
|328>   Q  0.6645  11.85$  16.16$  17.41$
|329>   Q  0.6645  13.38$  15.72$  17.24$
|330>   Q  -1.3290  12.52$  15.63$  17.43$
|331>   Q  0.6645  14.77$  12.19$  1.43$
|332>   Q  0.6645  15.99$  13.12$  1.45$
|333>   Q  -1.3290  15.17$  12.92$  1.54$
|334>   Q  0.6645  10.92$  7.86$  20.68$
|335>   Q  0.6645  10.64$  7.23$  22.04$
|336>   Q  -1.3290  11.03$  7.72$  21.5$
|337>   Q  0.6645  -0.22$  12.85$  9.05$
|338>   Q  0.6645  0.63$  12.53$  10.27$
|339>   Q  -1.3290  0.48$  12.63$  9.47$
|340>   Q  0.6645  4.85$  2.14$  11.72$
|341>   Q  0.6645  6.26$  2.27$  12.37$
|342>   Q  -1.3290  5.54$  1.85$  12.18$
|343>   Q  0.6645  7.16$  4.11$  11.47$
|344>   Q  0.6645  6.11$  4.65$  12.57$
|345>   Q  -1.3290  6.79$  4.23$  12.25$
|346>   Q  0.6645  17.31$  7.66$  6.89$
|347>   Q  0.6645  16.37$  6.93$  5.9$
|348>   Q  -1.3290  16.93$  7.53$  6.15$
|349>   Q  0.6645  17.63$  18.11$  14.02$
|350>   Q  0.6645  17.74$  18.54$  12.55$
|351>   Q  -1.3290  17.47$  18.62$  13.36$
|352>   Q  0.6645  7.32$  20.77$  8.24$
|353>   Q  0.6645  6.86$  20.45$  9.55$
|354>   Q  -1.3290  6.86$  20.91$  8.88$
|355>   Q  0.6645  13.08$  5.62$  2.83$
|356>   Q  0.6645  12.93$  6.84$  3.68$
|357>   Q  -1.3290  13.37$  6.26$  3.29$
|358>   Q  0.6645  12.36$  3.01$  10.04$
|359>   Q  0.6645  13.78$  2.77$  10.57$
|360>   Q  -1.3290  13.21$  2.93$  9.97$
|361>   Q  0.6645  13.84$  10.95$  2.66$
|362>   Q  0.6645  12.5$  10.36$  2.77$
|363>   Q  -1.3290  13.15$  10.76$  3.06$
|364>   Q  0.6645  1.18$  12.2$  12.82$
|365>   Q  0.6645  1.8$  11.1$  11.95$
|366>   Q  -1.3290  1.53$  11.89$  12.12$
|367>   Q  0.6645  15.33$  11.99$  13.63$
|368>   Q  0.6645  15.96$  10.83$  14.18$
|369>   Q  -1.3290  15.51$  11.19$  13.61$
|370>   Q  0.6645  19.3$  16.69$  14.93$
|371>   Q  0.6645  17.94$  16.33$  15.38$
|372>   Q  -1.3290  18.56$  16.88$  15.19$
|373>   Q  0.6645  11.02$  3.1$  12.62$
|374>   Q  0.6645  10.42$  2.76$  13.96$
|375>   Q  -1.3290  11.03$  2.77$  13.4$
|376>   Q  0.6645  16.5$  9.43$  6.25$
|377>   Q  0.6645  17.16$  10.32$  7.3$
|378>   Q  -1.3290  16.73$  10.14$  6.59$
|379>   Q  0.6645  3.32$  10.46$  8.59$
|380>   Q  0.6645  1.88$  11.18$  8.52$
|381>   Q  -1.3290  2.48$  10.55$  8.34$
|382>   Q  0.6645  15.93$  15.96$  15.73$
|383>   Q  0.6645  16.42$  14.51$  16.05$
|384>   Q  -1.3290  16.43$  15.25$  15.64$
|385>   Q  0.6645  11.08$  10.99$  19.28$
|386>   Q  0.6645  11.33$  10.47$  17.89$
|387>   Q  -1.3290  11.28$  10.43$  18.73$
|388>   Q  0.6645  4.53$  6.43$  12.97$
|389>   Q  0.6645  4.48$  5.5$  11.73$
|390>   Q  -1.3290  4.48$  5.69$  12.58$
|391>   Q  0.6645  6.62$  3.72$  15.63$
|392>   Q  0.6645  5.26$  3.21$  15.63$
|393>   Q  -1.3290  5.86$  3.71$  15.91$
|394>   Q  0.6645  5.1$  5.94$  9.78$
|395>   Q  0.6645  5.53$  4.46$  9.39$
|396>   Q  -1.3290  5.09$  5.09$  9.8$
|397>   Q  0.6645  5.74$  15.35$  18.29$
|398>   Q  0.6645  4.52$  15.65$  17.48$
|399>   Q  -1.3290  4.96$  15.61$  18.2$
|400>   Q  0.6645  20.45$  12.78$  7.13$
|401>   Q  0.6645  19.25$  13.09$  7.9$
|402>   Q  -1.3290  19.99$  13.29$  7.57$
|403>   Q  0.6645  8.32$  3.96$  13.8$
|404>   Q  0.6645  8.19$  2.6$  14.4$
|405>   Q  -1.3290  8.37$  3.41$  14.43$
|406>   Q  0.6645  4.29$  10.16$  17.24$
|407>   Q  0.6645  5.53$  10.9$  16.71$
|408>   Q  -1.3290  4.73$  10.77$  16.86$
|409>   Q  0.6645  16.03$  16.42$  3.72$
|410>   Q  0.6645  16.52$  17.33$  2.63$
|411>   Q  -1.3290  16.38$  17.13$  3.44$
|412>   Q  0.6645  9.64$  3.8$  16.12$
|413>   Q  0.6645  10.92$  4.44$  16.76$
|414>   Q  -1.3290  10.39$  3.81$  16.53$
|415>   Q  0.6645  15.55$  16.82$  17.49$
|416>   Q  0.6645  14.42$  17.63$  16.62$
|417>   Q  -1.3290  14.87$  16.94$  16.91$
|418>   Q  0.6645  9.68$  21.23$  12.06$
|419>   Q  0.6645  8.44$  21.34$  11.11$
|420>   Q  -1.3290  9.29$  21.35$  11.32$
|421>   Q  0.6645  10.81$  8.52$  18.79$
|422>   Q  0.6645  10.22$  7.55$  17.96$
|423>   Q  -1.3290  10.41$  7.79$  18.67$
|424>   Q  0.6645  7.4$  3.32$  9.25$
|425>   Q  0.6645  8.38$  4.57$  9.56$
|426>   Q  -1.3290  8.07$  3.77$  9.65$
|427>   Q  0.6645  2.9$  1.7$  10.34$
|428>   Q  0.6645  3.1$  3.23$  10.37$
|429>   Q  -1.3290  3.27$  2.42$  10.58$
|430>   Q  0.6645  14.72$  13.94$  3.24$
|431>   Q  0.6645  14.18$  14.46$  4.47$
|432>   Q  -1.3290  14.77$  14.3$  3.95$
|433>   Q  0.6645  4.83$  7.17$  15.59$
|434>   Q  0.6645  5.66$  5.81$  15.77$
|435>   Q  -1.3290  5.54$  6.68$  15.75$
|436>   Q  0.6645  15.31$  7.55$  17.92$
|437>   Q  0.6645  15.21$  7.29$  16.29$
|438>   Q  -1.3290  15.08$  7.7$  17.07$
|439>   Q  0.6645  5.51$  8.16$  19.19$
|440>   Q  0.6645  4.79$  9.54$  19.47$
|441>   Q  -1.3290  4.98$  8.8$  19.06$
|442>   Q  0.6645  14.7$  5.76$  4.76$
|443>   Q  0.6645  15.01$  5.13$  6.19$
|444>   Q  -1.3290  15.08$  5.7$  5.54$
|445>   Q  0.6645  13.38$  18.97$  11.63$
|446>   Q  0.6645  13.94$  19.29$  10.32$
|447>   Q  -1.3290  13.39$  19.42$  10.93$
|448>   Q  0.6645  11.98$  4.25$  7.59$
|449>   Q  0.6645  12.57$  5.68$  7.76$
|450>   Q  -1.3290  11.99$  5.1$  7.63$
|451>   Q  0.6645  10.47$  5.35$  13.25$
|452>   Q  0.6645  9.54$  5.69$  12.06$
|453>   Q  -1.3290  10.21$  5.34$  12.44$
|454>   Q  0.6645  15.43$  14.17$  14.31$
|455>   Q  0.6645  14.58$  13.92$  12.94$
|456>   Q  -1.3290  14.8$  13.87$  13.8$
|457>   Q  0.6645  9.42$  0.41$  5.66$
|458>   Q  0.6645  8.86$  1.85$  6.1$
|459>   Q  -1.3290  9.03$  1.02$  6.15$
|460>   Q  0.6645  13.88$  7.53$  9.79$
|461>   Q  0.6645  13.92$  8.06$  8.49$
|462>   Q  -1.3290  14.22$  7.98$  9.22$
|463>   Q  0.6645  12.85$  18.96$  4.23$
|464>   Q  0.6645  11.78$  18.4$  5.13$
|465>   Q  -1.3290  12.5$  18.8$  4.97$
|466>   Q  0.6645  4.34$  10.47$  0.58$
|467>   Q  0.6645  3.48$  9.78$  1.66$
|468>   Q  -1.3290  4.2$  10.09$  1.31$
|469>   Q  0.6645  7.64$  18.61$  4.18$
|470>   Q  0.6645  8.08$  17.42$  3.25$
|471>   Q  -1.3290  8.12$  17.97$  3.9$
|472>   Q  0.6645  10.29$  17.97$  17.12$
|473>   Q  0.6645  10.75$  17.66$  15.68$
|474>   Q  -1.3290  10.32$  17.51$  16.38$
|475>   Q  0.6645  9.56$  15.08$  20.88$
|476>   Q  0.6645  8.61$  15.1$  19.64$
|477>   Q  -1.3290  8.86$  15.3$  20.45$
|478>   Q  0.6645  3.15$  8.14$  14.27$
|479>   Q  0.6645  2.95$  8.74$  15.65$
|480>   Q  -1.3290  3.13$  8.12$  15.1$
|481>   Q  0.6645  5.33$  11.59$  6.07$
|482>   Q  0.6645  4.67$  10.27$  6.28$
|483>   Q  -1.3290  4.93$  11.02$  6.55$
|484>   Q  0.6645  8.2$  7.94$  1.74$
|485>   Q  0.6645  8.52$  6.43$  1.76$
|486>   Q  -1.3290  8.09$  7.12$  1.94$
|487>   Q  0.6645  7.7$  11.53$  18.65$
|488>   Q  0.6645  8.83$  12.49$  19.05$
|489>   Q  -1.3290  8.06$  12.09$  19.14$
|490>   Q  0.6645  13.9$  7.24$  6.29$
|491>   Q  0.6645  13.33$  8.65$  6.55$
|492>   Q  -1.3290  13.46$  7.84$  6.69$
|493>   Q  0.6645  10.77$  13.71$  19.53$
|494>   Q  0.6645  10.63$  13.81$  17.97$
|495>   Q  -1.3290  10.58$  13.45$  18.73$
|496>   Q  0.6645  14.06$  3.71$  8.38$
|497>   Q  0.6645  14.42$  3.01$  7$
|498>   Q  -1.3290  14.38$  3.62$  7.57$
|499>   Q  0.6645  15.23$  18.91$  8.5$
|500>   Q  0.6645  14.79$  17.52$  8.73$
|501>   Q  -1.3290  15.01$  18.28$  8.98$
|502>   Q  0.6645  7.27$  18.56$  17.38$
|503>   Q  0.6645  8.29$  17.81$  16.32$
|504>   Q  -1.3290  7.53$  18.08$  16.7$
|505>   Q  0.6645  11.92$  3.97$  19.87$
|506>   Q  0.6645  11.36$  5.26$  20.55$
|507>   Q  -1.3290  11.62$  4.76$  19.9$
|508>   Q  0.6645  10.42$  2.31$  3.74$
|509>   Q  0.6645  9.21$  1.48$  3.73$
|510>   Q  -1.3290  10.02$  1.62$  3.68$
|511>   Q  0.6645  15.97$  12.03$  16.73$
|512>   Q  0.6645  17.48$  12.6$  16.42$
|513>   Q  -1.3290  16.61$  12.61$  16.61$
|514>   Q  0.6645  14.23$  11.3$  18.38$
|515>   Q  0.6645  14.18$  10.31$  17.08$
|516>   Q  -1.3290  14.34$  11.04$  17.55$
|517>   Q  0.6645  4.86$  13.62$  4.88$
|518>   Q  0.6645  4.99$  15.16$  5.02$
|519>   Q  -1.3290  4.56$  14.42$  4.96$
|520>   Q  0.6645  17.26$  14.29$  10.58$
|521>   Q  0.6645  17.6$  15.62$  11.18$
|522>   Q  -1.3290  17.14$  15.11$  10.73$
|523>   Q  0.6645  7.99$  15.03$  7.76$
|524>   Q  0.6645  8.02$  15.8$  8.99$
|525>   Q  -1.3290  8.25$  15.67$  8.24$
|526>   Q  0.6645  9.48$  21.21$  7.39$
|527>   Q  0.6645  8.87$  19.7$  7.25$
|528>   Q  -1.3290  9.45$  20.33$  7.37$
|529>   Q  0.6645  5.53$  10.28$  9.81$
|530>   Q  0.6645  4.98$  10.92$  11.06$
|531>   Q  -1.3290  4.95$  10.66$  10.26$
|532>   Q  0.6645  3.96$  1.1$  14.95$
|533>   Q  0.6645  4.6$  2.06$  13.86$
|534>   Q  -1.3290  4.26$  1.85$  14.65$
|535>   Q  0.6645  3.72$  13.54$  15.57$
|536>   Q  0.6645  4.13$  12.04$  15.6$
|537>   Q  -1.3290  3.89$  12.78$  15.26$
|538>   Q  0.6645  15.94$  10.83$  20.86$
|539>   Q  0.6645  16.04$  11.95$  19.74$
|540>   Q  -1.3290  15.77$  11.22$  20.11$
|541>   Q  0.6645  4.12$  13.78$  18.74$
|542>   Q  0.6645  4.43$  12.47$  18.05$
|543>   Q  -1.3290  4.03$  12.97$  18.61$
|544>   Q  0.6645  2.58$  12.99$  5.45$
|545>   Q  0.6645  2.93$  11.63$  6.15$
|546>   Q  -1.3290  2.47$  12.17$  5.68$
|547>   Q  0.6645  21.1$  10.15$  9.62$
|548>   Q  0.6645  20.61$  8.96$  8.86$
|549>   Q  -1.3290  20.78$  9.74$  8.94$
|550>   Q  0.6645  12.47$  17.25$  3.07$
|551>   Q  0.6645  11.05$  16.72$  2.74$
|552>   Q  -1.3290  11.76$  17.14$  2.6$
|553>   Q  0.6645  2.22$  13.51$  11.45$
|554>   Q  0.6645  2.8$  14.26$  10.25$
|555>   Q  -1.3290  2.59$  14.14$  11.05$
|556>   Q  0.6645  8.09$  3.59$  4.9$
|557>   Q  0.6645  9.52$  3.96$  5.1$
|558>   Q  -1.3290  8.82$  3.59$  5.32$
|559>   Q  0.6645  10.83$  14.57$  1.11$
|560>   Q  0.6645  11.58$  15.26$  0.03$
|561>   Q  -1.3290  11.08$  14.66$  0.32$
|562>   Q  0.6645  14.34$  12.88$  8.45$
|563>   Q  0.6645  15.85$  13.34$  8.51$
|564>   Q  -1.3290  15.11$  12.95$  8.77$
|565>   Q  0.6645  10.05$  13.75$  3.15$
|566>   Q  0.6645  8.84$  14.42$  2.63$
|567>   Q  -1.3290  9.65$  14.37$  2.78$
|568>   Q  0.6645  20.16$  11.87$  11.52$
|569>   Q  0.6645  21.31$  10.79$  11.56$
|570>   Q  -1.3290  20.52$  11.11$  11.43$
|571>   Q  0.6645  2.71$  5.61$  6.6$
|572>   Q  0.6645  3.84$  4.99$  5.78$
|573>   Q  -1.3290  3.53$  5.5$  6.37$
|574>   Q  0.6645  17.39$  9.57$  15.38$
|575>   Q  0.6645  16.21$  9.16$  16.34$
|576>   Q  -1.3290  16.73$  9.72$  15.91$
|577>   Q  0.6645  14.16$  14.33$  10.55$
|578>   Q  0.6645  15.37$  15.03$  11.19$
|579>   Q  -1.3290  14.57$  14.76$  11.13$
|580>   Q  0.6645  15.36$  18.47$  12.84$
|581>   Q  0.6645  14.42$  17.41$  12.23$
|582>   Q  -1.3290  14.63$  18.02$  12.76$
|583>   Q  0.6645  0.25$  13.08$  15.23$
|584>   Q  0.6645  1.55$  13.49$  14.75$
|585>   Q  -1.3290  0.91$  12.99$  14.77$
|586>   Q  0.6645  8.31$  0.22$  13.66$
|587>   Q  0.6645  7$  0.55$  14.41$
|588>   Q  -1.3290  7.68$  0.7$  13.91$
|589>   Q  0.6645  19.24$  10.95$  8.57$
|590>   Q  0.6645  18.15$  11.71$  9.4$
|591>   Q  -1.3290  18.54$  11.4$  8.68$
|592>   Q  0.6645  8.25$  6.65$  16.79$
|593>   Q  0.6645  8.75$  5.38$  17.57$
|594>   Q  -1.3290  8.67$  5.91$  16.91$
|595>   Q  0.6645  11.97$  1.45$  14.37$
|596>   Q  0.6645  12.91$  0.41$  13.9$
|597>   Q  -1.3290  12.38$  0.73$  14.46$
|598>   Q  0.6645  10.33$  19.96$  14.03$
|599>   Q  0.6645  10.68$  21.45$  14.25$
|600>   Q  -1.3290  10.17$  20.81$  14.15$
|601>   Q  0.6645  10.75$  0.53$  17.8$
|602>   Q  0.6645  11.07$  1.99$  17.55$
|603>   Q  -1.3290  11.2$  1.21$  17.86$
|604>   Q  0.6645  16.27$  13.31$  18.23$
|605>   Q  0.6645  15.53$  13.76$  19.54$
|606>   Q  -1.3290  16.23$  13.5$  19.09$
|607>   Q  0.6645  13.94$  21.11$  11.91$
|608>   Q  0.6645  14.24$  22.46$  12.49$
|609>   Q  -1.3290  14.09$  21.64$  12.54$
|610>   Q  0.6645  17.91$  16.33$  8.93$
|611>   Q  0.6645  18.98$  16.84$  7.84$
|612>   Q  -1.3290  18.25$  16.83$  8.31$
|613>   Q  0.6645  17.64$  12.27$  11.47$
|614>   Q  0.6645  16.41$  12.35$  10.52$
|615>   Q  -1.3290  17.23$  12.47$  10.77$
|616>   Q  0.6645  3.09$  16.74$  13.14$
|617>   Q  0.6645  3.1$  15.31$  12.35$
|618>   Q  -1.3290  3.25$  15.88$  12.99$
|619>   Q  0.6645  13.16$  12.26$  6.69$
|620>   Q  0.6645  12.62$  13.74$  6.51$
|621>   Q  -1.3290  12.95$  13.05$  6.95$
|622>   Q  0.6645  16.44$  3.58$  7.93$
|623>   Q  0.6645  17.92$  3.8$  7.78$
|624>   Q  -1.3290  17.16$  3.94$  8.09$
|625>   Q  0.6645  9.99$  16.87$  6.41$
|626>   Q  0.6645  9.58$  17.47$  5.15$
|627>   Q  -1.3290  10.15$  17.19$  5.67$
|628>   Q  0.6645  5.83$  17.1$  16.12$
|629>   Q  0.6645  5.44$  16.28$  14.88$
|630>   Q  -1.3290  5.27$  16.64$  15.62$
|631>   Q  0.6645  3.7$  12.03$  2.43$
|632>   Q  0.6645  3.05$  12.71$  3.67$
|633>   Q  -1.3290  3.42$  12.68$  2.89$
|634>   Q  0.6645  1.91$  15.69$  16.13$
|635>   Q  0.6645  2.82$  15.45$  14.91$
|636>   Q  -1.3290  2.53$  15.3$  15.68$
|637>   Q  0.6645  3$  19.17$  10.7$
|638>   Q  0.6645  3.31$  17.91$  9.9$
|639>   Q  -1.3290  2.85$  18.5$  10.21$
|640>   Q  0.6645  3.57$  18.57$  7.07$
|641>   Q  0.6645  4.26$  17.53$  7.94$
|642>   Q  -1.3290  4.19$  18.07$  7.32$
|643>   Q  0.6645  19.79$  9.52$  14.43$
|644>   Q  0.6645  18.59$  9.53$  13.43$
|645>   Q  -1.3290  19.01$  9.72$  14.15$
|646>   Q  0.6645  11.56$  10.86$  0.78$
|647>   Q  0.6645  11.34$  9.3$  0.81$
|648>   Q  -1.3290  11.3$  10.12$  1.1$
|649> *
|650> 
|651>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.410000    9.220000    9.680000
  H     10.360000    8.110000    9.680000
  H     11.220000    9.610000    9.060000
  C     10.720000    9.530000   11.160000
  H     10.200000    8.740000   11.720000
  H     11.750000    9.290000   11.300000
  C     10.350000   10.930000   11.590000
  H     10.230000   10.810000   12.680000
  H      9.380000   11.410000   11.250000
  C     11.580000   11.940000   11.280000
  H     11.900000   11.870000   10.230000
  H     12.530000   11.700000   11.800000
  O     11.140000   13.320000   11.470000
  H     10.650000   13.530000   10.620000
  O      9.110000    9.620000    9.240000
  H      9.160000   10.510000    8.960000
  O     13.180000    6.850000   13.520000
  H     12.980000    7.800000   13.580000
  H     12.910000    6.560000   12.630000
  O     11.210000   14.950000   13.750000
  H     11.980000   14.590000   14.200000
  H     11.080000   14.400000   12.920000
  O      9.590000    9.050000   14.630000
  H     10.140000    8.280000   14.570000
  H      9.250000    8.950000   15.530000
  O     11.770000   16.010000    8.610000
  H     11.840000   16.980000    8.710000
  H     11.940000   15.740000    9.580000
  O      7.490000   10.960000   14.080000
  H      6.590000   10.960000   13.610000
  H      8.030000   10.200000   13.840000
  O      8.040000   14.930000   10.780000
  H      8.410000   15.750000   11.160000
  H      7.100000   15.010000   10.940000
  O     13.940000    3.680000   14.370000
  H     14.200000    4.660000   14.430000
  H     12.960000    3.660000   14.420000
  O     15.520000    6.110000   14.810000
  H     16.280000    6.040000   14.220000
  H     14.930000    6.730000   14.290000
  O     14.590000   16.030000    7.310000
  H     13.640000   15.900000    7.580000
  H     14.970000   15.190000    7.060000
  O      6.670000    9.420000    8.280000
  H      7.560000    9.670000    8.600000
  H      6.190000   10.180000    7.940000
  O      7.480000   13.520000   12.990000
  H      7.790000   12.630000   13.260000
  H      8.010000   13.860000   12.240000
  O      7.490000    8.400000   17.030000
  H      7.400000    8.310000   17.960000
  H      6.650000    8.040000   16.720000
  O      7.320000   11.010000   16.820000
  H      7.440000   10.020000   16.820000
  H      7.700000   11.230000   15.990000
  O     13.200000    9.690000   14.190000
  H     12.620000   10.270000   14.750000
  H     13.990000   10.210000   13.980000
  O     10.530000   13.590000    8.710000
  H     10.140000   14.400000    8.350000
  H     11.230000   13.430000    8.060000
  O      9.030000   11.290000    5.880000
  H      8.750000   11.130000    6.790000
  H      8.880000   10.440000    5.340000
  O      8.000000    6.690000   10.880000
  H      7.560000    7.170000   11.550000
  H      8.360000    7.330000   10.250000
  O      4.880000   11.320000   12.890000
  H      4.490000   10.520000   13.150000
  H      4.620000   11.960000   13.600000
  O     11.780000   18.770000    8.450000
  H     11.270000   19.480000    8.070000
  H     12.270000   19.070000    9.240000
  O     12.400000   13.390000   15.730000
  H     13.220000   13.420000   15.320000
  H     12.530000   13.980000   16.460000
  O      8.320000   12.080000    8.430000
  H      8.930000   12.790000    8.640000
  H      7.540000   12.450000    8.060000
  O     12.620000    6.130000   10.760000
  H     11.710000    5.860000   11.050000
  H     12.960000    5.340000   10.380000
  O     12.150000   16.650000   11.450000
  H     11.250000   16.760000   11.740000
  H     12.580000   15.870000   11.890000
  O      9.610000   16.840000   12.630000
  H      9.990000   16.250000   13.300000
  H      9.030000   17.460000   13.060000
  O      9.480000   18.770000   10.460000
  H      9.630000   19.720000   10.560000
  H     10.130000   18.600000    9.770000
  O     11.130000   10.740000   16.120000
  H     11.570000   11.610000   16.080000
  H     10.590000   10.690000   15.340000
  O      9.460000   14.840000   16.390000
  H      9.950000   14.640000   15.570000
  H      9.600000   15.820000   16.540000
  O     10.420000    6.310000   14.740000
  H     11.350000    6.010000   15.000000
  H      9.840000    6.100000   15.480000
  O      7.290000    7.740000   13.460000
  H      8.240000    7.880000   13.640000
  H      6.970000    7.130000   14.100000
  Q     13.240000    6.270000   16.990000
  Q     12.320000    5.480000   17.890000
  Q     12.660000    5.680000   17.140000
  Q     12.140000    3.470000    2.570000
  Q     12.590000    3.770000    1.060000
  Q     12.160000    3.860000    1.790000
  Q      6.950000   17.590000   13.220000
  Q      7.310000   18.410000   14.560000
  Q      7.270000   18.240000   13.720000
  Q     12.320000   12.910000   21.580000
  Q     13.370000   12.390000   20.690000
  Q     12.770000   12.300000   21.260000
  Q      4.540000   12.980000    9.380000
  Q      3.660000   13.770000    8.430000
  Q      4.260000   13.670000    9.000000
  Q      3.190000    4.890000    8.730000
  Q      2.250000    3.790000    8.060000
  Q      2.550000    4.310000    8.680000
  Q      7.020000    2.820000   17.140000
  Q      8.170000    3.020000   18.060000
  Q      7.620000    2.560000   17.630000
  Q     14.220000   20.740000    7.200000
  Q     13.690000   19.410000    6.590000
  Q     14.290000   19.940000    6.880000
  Q      5.130000    1.120000    5.770000
  Q      6.750000    0.900000    5.840000
  Q      5.970000    1.320000    5.840000
  Q      5.110000   15.900000   12.820000
  Q      6.480000   15.210000   13.030000
  Q      5.950000   15.870000   12.940000
  Q      7.170000    7.560000   20.490000
  Q      6.530000    6.640000   19.460000
  Q      7.060000    7.250000   19.710000
  Q     10.270000    7.810000    4.520000
  Q     11.290000    7.080000    5.410000
  Q     10.910000    7.260000    4.690000
  Q      6.820000    7.610000    7.250000
  Q      7.960000    6.560000    7.030000
  Q      7.250000    7.010000    6.830000
  Q      6.520000   14.050000    2.290000
  Q      6.890000   13.040000    3.430000
  Q      6.980000   13.760000    2.950000
  Q      7.850000   18.330000   10.240000
  Q      6.410000   18.670000   10.820000
  Q      6.970000   18.340000   10.270000
  Q     18.370000    7.330000    4.840000
  Q     19.070000    7.110000    3.380000
  Q     19.020000    7.200000    4.260000
  Q     18.040000    7.110000   12.790000
  Q     18.870000    6.110000   13.620000
  Q     18.180000    6.400000   13.190000
  Q      7.950000   14.460000   17.400000
  Q      7.220000   13.640000   18.550000
  Q      7.410000   14.350000   18.080000
  Q      1.670000    9.330000   10.190000
  Q      0.520000    8.700000   11.070000
  Q      1.120000    9.290000   10.850000
  Q      9.620000    4.600000   19.530000
  Q      8.360000    5.540000   19.570000
  Q      8.790000    4.800000   19.430000
  Q     17.600000    4.980000   11.740000
  Q     17.100000    4.460000   10.450000
  Q     17.320000    4.390000   11.240000
  Q      4.430000   15.700000    9.440000
  Q      5.340000   16.890000    9.750000
  Q      4.610000   16.510000    9.580000
  Q      6.890000   12.690000    0.580000
  Q      7.600000   11.960000   -0.720000
  Q      7.180000   12.050000    0.090000
  Q     16.810000   13.860000    6.250000
  Q     17.270000   15.020000    7.200000
  Q     16.800000   14.340000    6.960000
  Q     15.240000   10.040000   11.920000
  Q     15.320000    9.180000   10.570000
  Q     15.620000    9.680000   11.200000
  Q     16.080000    7.100000    9.000000
  Q     16.870000    5.750000    8.740000
  Q     16.730000    6.590000    8.950000
  Q      6.530000   18.060000    6.930000
  Q      7.800000   17.520000    7.520000
  Q      7.350000   17.980000    6.990000
  Q      6.030000    2.250000    7.500000
  Q      6.250000    1.450000    8.710000
  Q      6.130000    2.150000    8.310000
  Q     15.780000    0.860000    8.780000
  Q     14.320000    1.270000    8.860000
  Q     14.980000    0.870000    8.510000
  Q     14.990000    2.830000   12.970000
  Q     16.020000    2.790000   11.840000
  Q     15.320000    2.540000   12.240000
  Q     11.900000    4.150000    5.270000
  Q     11.430000    5.040000    4.120000
  Q     11.560000    4.290000    4.520000
  Q     19.410000   17.030000   11.570000
  Q     18.780000   17.840000   10.350000
  Q     18.820000   17.470000   11.130000
  Q     19.020000    7.160000    9.370000
  Q     20.400000    7.150000   10.050000
  Q     19.870000    7.210000    9.390000
  Q     12.470000   18.390000   14.120000
  Q     11.350000   17.970000   13.350000
  Q     11.690000   18.440000   13.920000
  Q      9.010000    4.760000    7.000000
  Q     10.040000    5.530000    7.840000
  Q      9.270000    5.260000    7.620000
  Q      1.880000    7.350000    8.620000
  Q      1.810000    6.860000   10.090000
  Q      2.160000    7.260000    9.430000
  Q     10.200000    1.800000   10.790000
  Q      9.930000    3.180000   10.540000
  Q     10.420000    2.570000   10.740000
  Q     19.320000   13.170000   13.580000
  Q     19.760000   14.060000   12.420000
  Q     19.480000   13.340000   12.770000
  Q     15.800000   19.320000   15.950000
  Q     14.780000   19.120000   14.800000
  Q     15.050000   19.260000   15.570000
  Q      6.610000    4.420000    3.380000
  Q      6.510000    2.890000    3.680000
  Q      6.890000    3.650000    3.550000
  Q      5.810000    9.140000    2.810000
  Q      5.790000    8.860000    4.380000
  Q      6.030000    9.240000    3.660000
  Q     12.750000   16.500000   19.420000
  Q     13.040000   17.410000   20.720000
  Q     12.790000   16.740000   20.240000
  Q      3.980000    8.520000   11.590000
  Q      2.540000    8.850000   11.970000
  Q      3.340000    8.600000   12.130000
  Q      4.280000    5.120000    1.940000
  Q      4.570000    5.900000    3.180000
  Q      4.100000    5.400000    2.700000
  Q     11.220000   15.510000    5.110000
  Q     11.610000   14.060000    4.740000
  Q     11.730000   14.830000    5.040000
  Q      7.220000   11.780000    5.120000
  Q      6.060000   11.110000    4.320000
  Q      6.480000   11.750000    4.710000
  Q     14.600000    1.690000   16.950000
  Q     14.310000    3.020000   16.300000
  Q     14.710000    2.490000   16.850000
  Q      8.150000    8.830000    3.880000
  Q      8.300000    8.310000    5.460000
  Q      8.490000    8.730000    4.700000
  Q      3.640000    1.120000    7.380000
  Q      3.790000    2.590000    7.820000
  Q      3.560000    1.960000    7.300000
  Q     11.630000    1.520000    6.620000
  Q     10.580000    2.130000    7.520000
  Q     11.330000    2.130000    7.100000
  Q      6.740000    6.760000    3.570000
  Q      6.400000    6.540000    5.050000
  Q      6.300000    6.410000    4.200000
  Q      1.340000   10.520000   16.620000
  Q      1.960000   11.180000   15.440000
  Q      1.740000   10.520000   15.850000
  Q      5.290000    8.260000    9.060000
  Q      3.910000    7.680000    9.590000
  Q      4.760000    7.900000    9.620000
  Q     19.070000    9.420000   11.490000
  Q     17.520000    9.200000   11.540000
  Q     18.340000    9.010000   11.640000
  Q     14.700000   10.580000    6.380000
  Q     13.700000   10.390000    5.260000
  Q     13.920000   10.580000    6.040000
  Q      1.350000   14.320000    8.590000
  Q      1.640000   14.980000    7.220000
  Q      1.670000   14.910000    8.090000
  Q      2.940000    3.140000   14.410000
  Q      3.160000    4.290000   13.370000
  Q      2.700000    3.730000   13.810000
  Q      6.920000   15.130000    4.410000
  Q      7.110000   16.410000    5.290000
  Q      6.800000   15.660000    5.080000
  Q      9.340000   10.230000    1.640000
  Q      7.930000   10.560000    1.440000
  Q      8.570000   10.140000    1.850000
  Q      5.730000   13.800000    7.670000
  Q      6.340000   14.400000    6.400000
  Q      6.320000   13.920000    7.100000
  Q     17.600000    9.940000   17.750000
  Q     17.040000   10.090000   19.130000
  Q     17.610000    9.870000   18.570000
  Q      6.900000   20.050000   12.520000
  Q      6.470000   21.390000   11.850000
  Q      6.600000   20.580000   11.880000
  Q     10.420000   11.920000    4.900000
  Q     11.640000   11.600000    4.130000
  Q     10.990000   12.060000    4.320000
  Q      3.800000    8.180000    4.980000
  Q      4.180000    7.660000    6.310000
  Q      4.230000    8.210000    5.710000
  Q     16.260000   12.790000    4.400000
  Q     17.100000   11.680000    5.270000
  Q     16.950000   12.380000    4.790000
  Q     19.550000   12.360000   16.180000
  Q     18.930000   11.580000   15.190000
  Q     19.050000   12.270000   15.540000
  Q     11.850000   16.160000   17.410000
  Q     13.380000   15.720000   17.240000
  Q     12.520000   15.630000   17.430000
  Q     14.770000   12.190000    1.430000
  Q     15.990000   13.120000    1.450000
  Q     15.170000   12.920000    1.540000
  Q     10.920000    7.860000   20.680000
  Q     10.640000    7.230000   22.040000
  Q     11.030000    7.720000   21.500000
  Q     -0.220000   12.850000    9.050000
  Q      0.630000   12.530000   10.270000
  Q      0.480000   12.630000    9.470000
  Q      4.850000    2.140000   11.720000
  Q      6.260000    2.270000   12.370000
  Q      5.540000    1.850000   12.180000
  Q      7.160000    4.110000   11.470000
  Q      6.110000    4.650000   12.570000
  Q      6.790000    4.230000   12.250000
  Q     17.310000    7.660000    6.890000
  Q     16.370000    6.930000    5.900000
  Q     16.930000    7.530000    6.150000
  Q     17.630000   18.110000   14.020000
  Q     17.740000   18.540000   12.550000
  Q     17.470000   18.620000   13.360000
  Q      7.320000   20.770000    8.240000
  Q      6.860000   20.450000    9.550000
  Q      6.860000   20.910000    8.880000
  Q     13.080000    5.620000    2.830000
  Q     12.930000    6.840000    3.680000
  Q     13.370000    6.260000    3.290000
  Q     12.360000    3.010000   10.040000
  Q     13.780000    2.770000   10.570000
  Q     13.210000    2.930000    9.970000
  Q     13.840000   10.950000    2.660000
  Q     12.500000   10.360000    2.770000
  Q     13.150000   10.760000    3.060000
  Q      1.180000   12.200000   12.820000
  Q      1.800000   11.100000   11.950000
  Q      1.530000   11.890000   12.120000
  Q     15.330000   11.990000   13.630000
  Q     15.960000   10.830000   14.180000
  Q     15.510000   11.190000   13.610000
  Q     19.300000   16.690000   14.930000
  Q     17.940000   16.330000   15.380000
  Q     18.560000   16.880000   15.190000
  Q     11.020000    3.100000   12.620000
  Q     10.420000    2.760000   13.960000
  Q     11.030000    2.770000   13.400000
  Q     16.500000    9.430000    6.250000
  Q     17.160000   10.320000    7.300000
  Q     16.730000   10.140000    6.590000
  Q      3.320000   10.460000    8.590000
  Q      1.880000   11.180000    8.520000
  Q      2.480000   10.550000    8.340000
  Q     15.930000   15.960000   15.730000
  Q     16.420000   14.510000   16.050000
  Q     16.430000   15.250000   15.640000
  Q     11.080000   10.990000   19.280000
  Q     11.330000   10.470000   17.890000
  Q     11.280000   10.430000   18.730000
  Q      4.530000    6.430000   12.970000
  Q      4.480000    5.500000   11.730000
  Q      4.480000    5.690000   12.580000
  Q      6.620000    3.720000   15.630000
  Q      5.260000    3.210000   15.630000
  Q      5.860000    3.710000   15.910000
  Q      5.100000    5.940000    9.780000
  Q      5.530000    4.460000    9.390000
  Q      5.090000    5.090000    9.800000
  Q      5.740000   15.350000   18.290000
  Q      4.520000   15.650000   17.480000
  Q      4.960000   15.610000   18.200000
  Q     20.450000   12.780000    7.130000
  Q     19.250000   13.090000    7.900000
  Q     19.990000   13.290000    7.570000
  Q      8.320000    3.960000   13.800000
  Q      8.190000    2.600000   14.400000
  Q      8.370000    3.410000   14.430000
  Q      4.290000   10.160000   17.240000
  Q      5.530000   10.900000   16.710000
  Q      4.730000   10.770000   16.860000
  Q     16.030000   16.420000    3.720000
  Q     16.520000   17.330000    2.630000
  Q     16.380000   17.130000    3.440000
  Q      9.640000    3.800000   16.120000
  Q     10.920000    4.440000   16.760000
  Q     10.390000    3.810000   16.530000
  Q     15.550000   16.820000   17.490000
  Q     14.420000   17.630000   16.620000
  Q     14.870000   16.940000   16.910000
  Q      9.680000   21.230000   12.060000
  Q      8.440000   21.340000   11.110000
  Q      9.290000   21.350000   11.320000
  Q     10.810000    8.520000   18.790000
  Q     10.220000    7.550000   17.960000
  Q     10.410000    7.790000   18.670000
  Q      7.400000    3.320000    9.250000
  Q      8.380000    4.570000    9.560000
  Q      8.070000    3.770000    9.650000
  Q      2.900000    1.700000   10.340000
  Q      3.100000    3.230000   10.370000
  Q      3.270000    2.420000   10.580000
  Q     14.720000   13.940000    3.240000
  Q     14.180000   14.460000    4.470000
  Q     14.770000   14.300000    3.950000
  Q      4.830000    7.170000   15.590000
  Q      5.660000    5.810000   15.770000
  Q      5.540000    6.680000   15.750000
  Q     15.310000    7.550000   17.920000
  Q     15.210000    7.290000   16.290000
  Q     15.080000    7.700000   17.070000
  Q      5.510000    8.160000   19.190000
  Q      4.790000    9.540000   19.470000
  Q      4.980000    8.800000   19.060000
  Q     14.700000    5.760000    4.760000
  Q     15.010000    5.130000    6.190000
  Q     15.080000    5.700000    5.540000
  Q     13.380000   18.970000   11.630000
  Q     13.940000   19.290000   10.320000
  Q     13.390000   19.420000   10.930000
  Q     11.980000    4.250000    7.590000
  Q     12.570000    5.680000    7.760000
  Q     11.990000    5.100000    7.630000
  Q     10.470000    5.350000   13.250000
  Q      9.540000    5.690000   12.060000
  Q     10.210000    5.340000   12.440000
  Q     15.430000   14.170000   14.310000
  Q     14.580000   13.920000   12.940000
  Q     14.800000   13.870000   13.800000
  Q      9.420000    0.410000    5.660000
  Q      8.860000    1.850000    6.100000
  Q      9.030000    1.020000    6.150000
  Q     13.880000    7.530000    9.790000
  Q     13.920000    8.060000    8.490000
  Q     14.220000    7.980000    9.220000
  Q     12.850000   18.960000    4.230000
  Q     11.780000   18.400000    5.130000
  Q     12.500000   18.800000    4.970000
  Q      4.340000   10.470000    0.580000
  Q      3.480000    9.780000    1.660000
  Q      4.200000   10.090000    1.310000
  Q      7.640000   18.610000    4.180000
  Q      8.080000   17.420000    3.250000
  Q      8.120000   17.970000    3.900000
  Q     10.290000   17.970000   17.120000
  Q     10.750000   17.660000   15.680000
  Q     10.320000   17.510000   16.380000
  Q      9.560000   15.080000   20.880000
  Q      8.610000   15.100000   19.640000
  Q      8.860000   15.300000   20.450000
  Q      3.150000    8.140000   14.270000
  Q      2.950000    8.740000   15.650000
  Q      3.130000    8.120000   15.100000
  Q      5.330000   11.590000    6.070000
  Q      4.670000   10.270000    6.280000
  Q      4.930000   11.020000    6.550000
  Q      8.200000    7.940000    1.740000
  Q      8.520000    6.430000    1.760000
  Q      8.090000    7.120000    1.940000
  Q      7.700000   11.530000   18.650000
  Q      8.830000   12.490000   19.050000
  Q      8.060000   12.090000   19.140000
  Q     13.900000    7.240000    6.290000
  Q     13.330000    8.650000    6.550000
  Q     13.460000    7.840000    6.690000
  Q     10.770000   13.710000   19.530000
  Q     10.630000   13.810000   17.970000
  Q     10.580000   13.450000   18.730000
  Q     14.060000    3.710000    8.380000
  Q     14.420000    3.010000    7.000000
  Q     14.380000    3.620000    7.570000
  Q     15.230000   18.910000    8.500000
  Q     14.790000   17.520000    8.730000
  Q     15.010000   18.280000    8.980000
  Q      7.270000   18.560000   17.380000
  Q      8.290000   17.810000   16.320000
  Q      7.530000   18.080000   16.700000
  Q     11.920000    3.970000   19.870000
  Q     11.360000    5.260000   20.550000
  Q     11.620000    4.760000   19.900000
  Q     10.420000    2.310000    3.740000
  Q      9.210000    1.480000    3.730000
  Q     10.020000    1.620000    3.680000
  Q     15.970000   12.030000   16.730000
  Q     17.480000   12.600000   16.420000
  Q     16.610000   12.610000   16.610000
  Q     14.230000   11.300000   18.380000
  Q     14.180000   10.310000   17.080000
  Q     14.340000   11.040000   17.550000
  Q      4.860000   13.620000    4.880000
  Q      4.990000   15.160000    5.020000
  Q      4.560000   14.420000    4.960000
  Q     17.260000   14.290000   10.580000
  Q     17.600000   15.620000   11.180000
  Q     17.140000   15.110000   10.730000
  Q      7.990000   15.030000    7.760000
  Q      8.020000   15.800000    8.990000
  Q      8.250000   15.670000    8.240000
  Q      9.480000   21.210000    7.390000
  Q      8.870000   19.700000    7.250000
  Q      9.450000   20.330000    7.370000
  Q      5.530000   10.280000    9.810000
  Q      4.980000   10.920000   11.060000
  Q      4.950000   10.660000   10.260000
  Q      3.960000    1.100000   14.950000
  Q      4.600000    2.060000   13.860000
  Q      4.260000    1.850000   14.650000
  Q      3.720000   13.540000   15.570000
  Q      4.130000   12.040000   15.600000
  Q      3.890000   12.780000   15.260000
  Q     15.940000   10.830000   20.860000
  Q     16.040000   11.950000   19.740000
  Q     15.770000   11.220000   20.110000
  Q      4.120000   13.780000   18.740000
  Q      4.430000   12.470000   18.050000
  Q      4.030000   12.970000   18.610000
  Q      2.580000   12.990000    5.450000
  Q      2.930000   11.630000    6.150000
  Q      2.470000   12.170000    5.680000
  Q     21.100000   10.150000    9.620000
  Q     20.610000    8.960000    8.860000
  Q     20.780000    9.740000    8.940000
  Q     12.470000   17.250000    3.070000
  Q     11.050000   16.720000    2.740000
  Q     11.760000   17.140000    2.600000
  Q      2.220000   13.510000   11.450000
  Q      2.800000   14.260000   10.250000
  Q      2.590000   14.140000   11.050000
  Q      8.090000    3.590000    4.900000
  Q      9.520000    3.960000    5.100000
  Q      8.820000    3.590000    5.320000
  Q     10.830000   14.570000    1.110000
  Q     11.580000   15.260000    0.030000
  Q     11.080000   14.660000    0.320000
  Q     14.340000   12.880000    8.450000
  Q     15.850000   13.340000    8.510000
  Q     15.110000   12.950000    8.770000
  Q     10.050000   13.750000    3.150000
  Q      8.840000   14.420000    2.630000
  Q      9.650000   14.370000    2.780000
  Q     20.160000   11.870000   11.520000
  Q     21.310000   10.790000   11.560000
  Q     20.520000   11.110000   11.430000
  Q      2.710000    5.610000    6.600000
  Q      3.840000    4.990000    5.780000
  Q      3.530000    5.500000    6.370000
  Q     17.390000    9.570000   15.380000
  Q     16.210000    9.160000   16.340000
  Q     16.730000    9.720000   15.910000
  Q     14.160000   14.330000   10.550000
  Q     15.370000   15.030000   11.190000
  Q     14.570000   14.760000   11.130000
  Q     15.360000   18.470000   12.840000
  Q     14.420000   17.410000   12.230000
  Q     14.630000   18.020000   12.760000
  Q      0.250000   13.080000   15.230000
  Q      1.550000   13.490000   14.750000
  Q      0.910000   12.990000   14.770000
  Q      8.310000    0.220000   13.660000
  Q      7.000000    0.550000   14.410000
  Q      7.680000    0.700000   13.910000
  Q     19.240000   10.950000    8.570000
  Q     18.150000   11.710000    9.400000
  Q     18.540000   11.400000    8.680000
  Q      8.250000    6.650000   16.790000
  Q      8.750000    5.380000   17.570000
  Q      8.670000    5.910000   16.910000
  Q     11.970000    1.450000   14.370000
  Q     12.910000    0.410000   13.900000
  Q     12.380000    0.730000   14.460000
  Q     10.330000   19.960000   14.030000
  Q     10.680000   21.450000   14.250000
  Q     10.170000   20.810000   14.150000
  Q     10.750000    0.530000   17.800000
  Q     11.070000    1.990000   17.550000
  Q     11.200000    1.210000   17.860000
  Q     16.270000   13.310000   18.230000
  Q     15.530000   13.760000   19.540000
  Q     16.230000   13.500000   19.090000
  Q     13.940000   21.110000   11.910000
  Q     14.240000   22.460000   12.490000
  Q     14.090000   21.640000   12.540000
  Q     17.910000   16.330000    8.930000
  Q     18.980000   16.840000    7.840000
  Q     18.250000   16.830000    8.310000
  Q     17.640000   12.270000   11.470000
  Q     16.410000   12.350000   10.520000
  Q     17.230000   12.470000   10.770000
  Q      3.090000   16.740000   13.140000
  Q      3.100000   15.310000   12.350000
  Q      3.250000   15.880000   12.990000
  Q     13.160000   12.260000    6.690000
  Q     12.620000   13.740000    6.510000
  Q     12.950000   13.050000    6.950000
  Q     16.440000    3.580000    7.930000
  Q     17.920000    3.800000    7.780000
  Q     17.160000    3.940000    8.090000
  Q      9.990000   16.870000    6.410000
  Q      9.580000   17.470000    5.150000
  Q     10.150000   17.190000    5.670000
  Q      5.830000   17.100000   16.120000
  Q      5.440000   16.280000   14.880000
  Q      5.270000   16.640000   15.620000
  Q      3.700000   12.030000    2.430000
  Q      3.050000   12.710000    3.670000
  Q      3.420000   12.680000    2.890000
  Q      1.910000   15.690000   16.130000
  Q      2.820000   15.450000   14.910000
  Q      2.530000   15.300000   15.680000
  Q      3.000000   19.170000   10.700000
  Q      3.310000   17.910000    9.900000
  Q      2.850000   18.500000   10.210000
  Q      3.570000   18.570000    7.070000
  Q      4.260000   17.530000    7.940000
  Q      4.190000   18.070000    7.320000
  Q     19.790000    9.520000   14.430000
  Q     18.590000    9.530000   13.430000
  Q     19.010000    9.720000   14.150000
  Q     11.560000   10.860000    0.780000
  Q     11.340000    9.300000    0.810000
  Q     11.300000   10.120000    1.100000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.672049   17.423275   18.292549
   1 H     1.0000    0     1.008   19.577563   15.325679   18.292549
   2 H     1.0000    0     1.008   21.202727   18.160268   17.120919
   3 C     6.0000    0    12.011   20.257864   18.009090   21.089344
   4 H     1.0000    0     1.008   19.275207   16.516206   22.147590
   5 H     1.0000    0     1.008   22.204282   17.555556   21.353905
   6 C     6.0000    0    12.011   19.558665   20.654707   21.901926
   7 H     1.0000    0     1.008   19.331898   20.427940   23.961727
   8 H     1.0000    0     1.008   17.725631   21.561775   21.259419
   9 C     6.0000    0    12.011   21.883029   22.563330   21.316111
  10 H     1.0000    0     1.008   22.487741   22.431049   19.331898
  11 H     1.0000    0     1.008   23.678268   22.109796   22.298768
  12 O     8.0000    0    15.999   21.051549   25.171152   21.675159
  13 H     1.0000    0     1.008   20.125583   25.567995   20.068892
  14 O     8.0000    0    15.999   17.215405   18.179165   17.461069
  15 H     1.0000    0     1.008   17.309891   19.861022   16.931946
  16 O     8.0000    0    15.999   24.906590   12.944624   25.549097
  17 H     1.0000    0     1.008   24.528645   14.739864   25.662481
  18 H     1.0000    0     1.008   24.396364   12.396603   23.867241
  19 O     8.0000    0    15.999   21.183830   28.251406   25.983734
  20 H     1.0000    0     1.008   22.638919   27.571104   26.834111
  21 H     1.0000    0     1.008   20.938166   27.212056   24.415262
  22 O     8.0000    0    15.999   18.122474   17.102022   27.646693
  23 H     1.0000    0     1.008   19.161823   15.646932   27.533310
  24 H     1.0000    0     1.008   17.479967   16.913049   29.347447
  25 O     8.0000    0    15.999   22.242077   30.254515   16.270542
  26 H     1.0000    0     1.008   22.374357   32.087550   16.459515
  27 H     1.0000    0     1.008   22.563330   29.744289   18.103576
  28 O     8.0000    0    15.999   14.154049   20.711398   26.607344
  29 H     1.0000    0     1.008   12.453295   20.711398   25.719173
  30 H     1.0000    0     1.008   15.174501   19.275207   26.153810
  31 O     8.0000    0    15.999   15.193398   28.213611   20.371248
  32 H     1.0000    0     1.008   15.892597   29.763187   21.089344
  33 H     1.0000    0     1.008   13.417056   28.364789   20.673604
  34 O     8.0000    0    15.999   26.342782    6.954192   27.155365
  35 H     1.0000    0     1.008   26.834111    8.806124   27.268748
  36 H     1.0000    0     1.008   24.490851    6.916398   27.249851
  37 O     8.0000    0    15.999   29.328550   11.546227   27.986844
  38 H     1.0000    0     1.008   30.764741   11.413946   26.871906
  39 H     1.0000    0     1.008   28.213611   12.717857   27.004186
  40 O     8.0000    0    15.999   27.571104   30.292310   13.813898
  41 H     1.0000    0     1.008   25.775864   30.046646   14.324124
  42 H     1.0000    0     1.008   28.289200   28.704940   13.341467
  43 O     8.0000    0    15.999   12.604473   17.801220   15.646932
  44 H     1.0000    0     1.008   14.286330   18.273652   16.251645
  45 H     1.0000    0     1.008   11.697405   19.237412   15.004426
  46 O     8.0000    0    15.999   14.135151   25.549097   24.547542
  47 H     1.0000    0     1.008   14.720967   23.867241   25.057769
  48 H     1.0000    0     1.008   15.136706   26.191604   23.130248
  49 O     8.0000    0    15.999   14.154049   15.873700   32.182036
  50 H     1.0000    0     1.008   13.983973   15.703624   33.939481
  51 H     1.0000    0     1.008   12.566679   15.193398   31.596221
  52 O     8.0000    0    15.999   13.832795   20.805885   31.785194
  53 H     1.0000    0     1.008   14.059562   18.935056   31.785194
  54 H     1.0000    0     1.008   14.550891   21.221624   30.216721
  55 O     8.0000    0    15.999   24.944385   18.311446   26.815214
  56 H     1.0000    0     1.008   23.848344   19.407487   27.873460
  57 H     1.0000    0     1.008   26.437269   19.294104   26.418371
  58 O     8.0000    0    15.999   19.898816   25.681378   16.459515
  59 H     1.0000    0     1.008   19.161823   27.212056   15.779213
  60 H     1.0000    0     1.008   21.221624   25.379022   15.231193
  61 O     8.0000    0    15.999   17.064227   21.335008   11.111590
  62 H     1.0000    0     1.008   16.535104   21.032652   12.831240
  63 H     1.0000    0     1.008   16.780768   19.728741   10.091138
  64 O     8.0000    0    15.999   15.117809   12.642268   20.560220
  65 H     1.0000    0     1.008   14.286330   13.549336   21.826337
  66 H     1.0000    0     1.008   15.798110   13.851693   19.369693
  67 O     8.0000    0    15.999    9.221864   21.391700   24.358570
  68 H     1.0000    0     1.008    8.484870   19.879919   24.849899
  69 H     1.0000    0     1.008    8.730535   22.601125   25.700275
  70 O     8.0000    0    15.999   22.260974   35.470160   15.968186
  71 H     1.0000    0     1.008   21.297214   36.811865   15.250090
  72 H     1.0000    0     1.008   23.186940   36.037077   17.461069
  73 O     8.0000    0    15.999   23.432604   25.303433   29.725392
  74 H     1.0000    0     1.008   24.982179   25.360125   28.950604
  75 H     1.0000    0     1.008   23.678268   26.418371   31.104892
  76 O     8.0000    0    15.999   15.722521   22.827892   15.930391
  77 H     1.0000    0     1.008   16.875254   24.169597   16.327234
  78 H     1.0000    0     1.008   14.248535   23.527090   15.231193
  79 O     8.0000    0    15.999   23.848344   11.584021   20.333453
  80 H     1.0000    0     1.008   22.128693   11.073795   20.881474
  81 H     1.0000    0     1.008   24.490851   10.091138   19.615357
  82 O     8.0000    0    15.999   22.960173   31.463940   21.637364
  83 H     1.0000    0     1.008   21.259419   31.671810   22.185385
  84 H     1.0000    0     1.008   23.772755   29.989954   22.468844
  85 O     8.0000    0    15.999   18.160268   31.822988   23.867241
  86 H     1.0000    0     1.008   18.878364   30.708050   25.133358
  87 H     1.0000    0     1.008   17.064227   32.994618   24.679823
  88 O     8.0000    0    15.999   17.914604   35.470160   19.766535
  89 H     1.0000    0     1.008   18.198063   37.265399   19.955508
  90 H     1.0000    0     1.008   19.142926   35.148906   18.462624
  91 O     8.0000    0    15.999   21.032652   20.295659   30.462385
  92 H     1.0000    0     1.008   21.864131   21.939720   30.386796
  93 H     1.0000    0     1.008   20.012200   20.201172   28.988399
  94 O     8.0000    0    15.999   17.876809   28.043536   30.972611
  95 H     1.0000    0     1.008   18.802775   27.665591   29.423036
  96 H     1.0000    0     1.008   18.141371   29.895467   31.256070
  97 O     8.0000    0    15.999   19.690946   11.924172   27.854563
  98 H     1.0000    0     1.008   21.448392   11.357254   28.345892
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 479 Q     0.6645    0     0.000   21.467289    9.939959   38.833872
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 484 Q     0.6645    0     0.000   30.178926   22.733405   31.615118
 485 Q     0.6645    0     0.000   33.032413   23.810549   31.029303
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 487 Q     0.6645    0     0.000   26.890803   21.353905   34.733166
 488 Q     0.6645    0     0.000   26.796317   19.483076   32.276522
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 491 Q     0.6645    0     0.000    9.429733   28.648248    9.486425
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 493 Q     0.6645    0     0.000   32.616673   27.004186   19.993302
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 497 Q     0.6645    0     0.000   15.155604   29.857673   16.988638
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 499 Q     0.6645    0     0.000   17.914604   40.081091   13.965076
 500 Q     0.6645    0     0.000   16.761871   37.227605   13.700514
 501 Q    -1.3290    0     0.000   17.857912   38.418132   13.927282
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 503 Q     0.6645    0     0.000    9.410836   20.635809   20.900371
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 505 Q     0.6645    0     0.000    7.483315    2.078699   28.251406
 506 Q     0.6645    0     0.000    8.692740    3.892836   26.191604
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 508 Q     0.6645    0     0.000    7.029781   25.586892   29.423036
 509 Q     0.6645    0     0.000    7.804569   22.752303   29.479728
 510 Q    -1.3290    0     0.000    7.351035   24.150700   28.837221
 511 Q     0.6645    0     0.000   30.122235   20.465734   39.419687
 512 Q     0.6645    0     0.000   30.311207   22.582227   37.303194
 513 Q    -1.3290    0     0.000   29.800981   21.202727   38.002393
 514 Q     0.6645    0     0.000    7.785672   26.040426   35.413468
 515 Q     0.6645    0     0.000    8.371487   23.564885   34.109557
 516 Q    -1.3290    0     0.000    7.615596   24.509748   35.167803
 517 Q     0.6645    0     0.000    4.875493   24.547542   10.299007
 518 Q     0.6645    0     0.000    5.536898   21.977515   11.621816
 519 Q    -1.3290    0     0.000    4.667624   22.997967   10.733644
 520 Q     0.6645    0     0.000   39.873221   19.180720   18.179165
 521 Q     0.6645    0     0.000   38.947256   16.931946   16.742974
 522 Q    -1.3290    0     0.000   39.268509   18.405933   16.894152
 523 Q     0.6645    0     0.000   23.564885   32.597776    5.801459
 524 Q     0.6645    0     0.000   20.881474   31.596221    5.177850
 525 Q    -1.3290    0     0.000   22.223179   32.389906    4.913288
 526 Q     0.6645    0     0.000    4.195192   25.530200   21.637364
 527 Q     0.6645    0     0.000    5.291233   26.947495   19.369693
 528 Q    -1.3290    0     0.000    4.894391   26.720728   20.881474
 529 Q     0.6645    0     0.000   15.287884    6.784117    9.259658
 530 Q     0.6645    0     0.000   17.990193    7.483315    9.637603
 531 Q    -1.3290    0     0.000   16.667385    6.784117   10.053343
 532 Q     0.6645    0     0.000   20.465734   27.533310    2.097596
 533 Q     0.6645    0     0.000   21.883029   28.837221    0.056692
 534 Q    -1.3290    0     0.000   20.938166   27.703385    0.604712
 535 Q     0.6645    0     0.000   27.098673   24.339673   15.968186
 536 Q     0.6645    0     0.000   29.952159   25.208947   16.081569
 537 Q    -1.3290    0     0.000   28.553762   24.471953   16.572898
 538 Q     0.6645    0     0.000   18.991748   25.983734    5.952637
 539 Q     0.6645    0     0.000   16.705179   27.249851    4.969980
 540 Q    -1.3290    0     0.000   18.235857   27.155365    5.253439
 541 Q     0.6645    0     0.000   38.096879   22.431049   21.769645
 542 Q     0.6645    0     0.000   40.270064   20.390145   21.845234
 543 Q    -1.3290    0     0.000   38.777180   20.994857   21.599570
 544 Q     0.6645    0     0.000    5.121158   10.601364   12.472192
 545 Q     0.6645    0     0.000    7.256548    9.429733   10.922617
 546 Q    -1.3290    0     0.000    6.670733   10.393494   12.037555
 547 Q     0.6645    0     0.000   32.862337   18.084679   29.063988
 548 Q     0.6645    0     0.000   30.632461   17.309891   30.878125
 549 Q    -1.3290    0     0.000   31.615118   18.368138   30.065543
 550 Q     0.6645    0     0.000   26.758522   27.079775   19.936611
 551 Q     0.6645    0     0.000   29.045091   28.402584   21.146035
 552 Q    -1.3290    0     0.000   27.533310   27.892358   21.032652
 553 Q     0.6645    0     0.000   29.026193   34.903242   24.264084
 554 Q     0.6645    0     0.000   27.249851   32.900132   23.111351
 555 Q    -1.3290    0     0.000   27.646693   34.052865   24.112905
 556 Q     0.6645    0     0.000    0.472432   24.717618   28.780529
 557 Q     0.6645    0     0.000    2.929076   25.492406   27.873460
 558 Q    -1.3290    0     0.000    1.719651   24.547542   27.911255
 559 Q     0.6645    0     0.000   15.703624    0.415740   25.813659
 560 Q     0.6645    0     0.000   13.228083    1.039349   27.230954
 561 Q    -1.3290    0     0.000   14.513097    1.322808   26.286091
 562 Q     0.6645    0     0.000   36.358331   20.692501   16.194953
 563 Q     0.6645    0     0.000   34.298529   22.128693   17.763426
 564 Q    -1.3290    0     0.000   35.035523   21.542878   16.402823
 565 Q     0.6645    0     0.000   15.590241   12.566679   31.728502
 566 Q     0.6645    0     0.000   16.535104   10.166727   33.202488
 567 Q    -1.3290    0     0.000   16.383926   11.168281   31.955269
 568 Q     0.6645    0     0.000   22.620022    2.740103   27.155365
 569 Q     0.6645    0     0.000   24.396364    0.774788   26.267193
 570 Q    -1.3290    0     0.000   23.394810    1.379500   27.325440
 571 Q     0.6645    0     0.000   19.520871   37.718934   26.512858
 572 Q     0.6645    0     0.000   20.182275   40.534626   26.928597
 573 Q    -1.3290    0     0.000   19.218515   39.325201   26.739625
 574 Q     0.6645    0     0.000   20.314556    1.001555   33.637125
 575 Q     0.6645    0     0.000   20.919268    3.760555   33.164694
 576 Q    -1.3290    0     0.000   21.164933    2.286569   33.750509
 577 Q     0.6645    0     0.000   30.745844   25.152255   34.449707
 578 Q     0.6645    0     0.000   29.347447   26.002632   36.925249
 579 Q    -1.3290    0     0.000   30.670255   25.511303   36.074872
 580 Q     0.6645    0     0.000   26.342782   39.892119   22.506638
 581 Q     0.6645    0     0.000   26.909700   42.443249   23.602679
 582 Q    -1.3290    0     0.000   26.626241   40.893674   23.697166
 583 Q     0.6645    0     0.000   33.844995   30.859228   16.875254
 584 Q     0.6645    0     0.000   35.867002   31.822988   14.815453
 585 Q    -1.3290    0     0.000   34.487502   31.804091   15.703624
 586 Q     0.6645    0     0.000   33.334769   23.186940   21.675159
 587 Q     0.6645    0     0.000   31.010406   23.338118   19.879919
 588 Q    -1.3290    0     0.000   32.559981   23.564885   20.352350
 589 Q     0.6645    0     0.000    5.839254   31.634015   24.831001
 590 Q     0.6645    0     0.000    5.858151   28.931707   23.338118
 591 Q    -1.3290    0     0.000    6.141610   30.008851   24.547542
 592 Q     0.6645    0     0.000   24.868796   23.168042   12.642268
 593 Q     0.6645    0     0.000   23.848344   25.964837   12.302117
 594 Q    -1.3290    0     0.000   24.471953   24.660926   13.133597
 595 Q     0.6645    0     0.000   31.067098    6.765220   14.985528
 596 Q     0.6645    0     0.000   33.863892    7.180959   14.702069
 597 Q    -1.3290    0     0.000   32.427700    7.445521   15.287884
 598 Q     0.6645    0     0.000   18.878364   31.879680   12.113145
 599 Q     0.6645    0     0.000   18.103576   33.013516    9.732090
 600 Q    -1.3290    0     0.000   19.180720   32.484392   10.714747
 601 Q     0.6645    0     0.000   11.017103   32.314317   30.462385
 602 Q     0.6645    0     0.000   10.280110   30.764741   28.119125
 603 Q    -1.3290    0     0.000    9.958857   31.445043   29.517522
 604 Q     0.6645    0     0.000    6.991987   22.733405    4.592035
 605 Q     0.6645    0     0.000    5.763665   24.018419    6.935295
 606 Q    -1.3290    0     0.000    6.462863   23.961727    5.461309
 607 Q     0.6645    0     0.000    3.609377   29.649803   30.481283
 608 Q     0.6645    0     0.000    5.329028   29.196269   28.175817
 609 Q    -1.3290    0     0.000    4.781007   28.912810   29.630906
 610 Q     0.6645    0     0.000    5.669178   36.226050   20.220070
 611 Q     0.6645    0     0.000    6.254994   33.844995   18.708289
 612 Q    -1.3290    0     0.000    5.385719   34.959933   19.294104
 613 Q     0.6645    0     0.000    6.746322   35.092214   13.360364
 614 Q     0.6645    0     0.000    8.050233   33.126899   15.004426
 615 Q    -1.3290    0     0.000    7.917953   34.147351   13.832795
 616 Q     0.6645    0     0.000   37.397680   17.990193   27.268748
 617 Q     0.6645    0     0.000   35.130009   18.009090   25.379022
 618 Q    -1.3290    0     0.000   35.923694   18.368138   26.739625
 619 Q     0.6645    0     0.000   21.845234   20.522426    1.473986
 620 Q     0.6645    0     0.000   21.429494   17.574453    1.530678
 621 Q    -1.3290    0     0.000   21.353905   19.124028    2.078699

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.111125555462     0.00000000     0.00000000
 H      1   2   0     1.092062269287   112.96305633     0.00000000
 C      1   2   3     1.543567296881   102.10286369   243.23226034
 H      4   1   2     1.099136024339   104.42702736   326.70952957
 H      4   1   2     1.066817697641   105.93509639    75.28271073
 C      4   1   2     1.510562809022   114.19732656   201.65713470
 H      7   4   1     1.103131905078   101.95242040   156.57624611
 H      7   4   1     1.134416149391   121.08301363    41.42615203
 C      7   4   1     1.621449968392   109.69880494   272.93872519
 H     10   7   4     1.099909087152   111.31932769    53.26806068
 H     10   7   4     1.109279045146   115.16747901   299.54650757
 O     10   7   4     1.460855913497   109.57725911   169.92086782
 H     13  10   7     1.003344407469   103.56953391   279.85395463
 O      1   2   3     1.429545382281   103.80417514   123.45390820
 H     15   1   2     0.934344690144   108.06539732   197.60755033
 O      6   4   1     3.595399838683   128.14889312   241.05089933
 H     17   6   4     0.972676719162    45.04786654   267.29452265
 H     17   6   4     0.974217634823    61.81678635    87.62194598
 O     13  10   7     2.803604822367   130.35077760    90.69091714
 H     20  13  10     0.961769203084   100.53709360    29.47332400
 H     20  13  10     1.004141424302     6.33966336   226.82553060
 O      8   7   4     2.703645686846   144.02042429   332.02963867
 H     23   8   7     0.948156105291   110.22466557    54.89330034
 H     23   8   7     0.967264183147   145.24533108   204.80758636
 O     14  13  10     3.383031185195   119.67555944   241.78185802
 H     26  14  13     0.977650244208   133.65115807   294.00031834
 H     26  14  13     1.021126828558    45.32285695   343.80296042
 O     23   8   7     2.891470214268    66.71660769   255.06637016
 H     29  23   8     1.015332457868   137.03976845   105.30519075
 H     29  23   8     0.962704523725    28.18361851    70.18074074
 O     14  13  10     2.966091704584   118.87022943   135.25795769
 H     32  14  13     0.976575649911    94.81424595    64.22480054
 H     32  14  13     0.956869897112   155.91122640   283.78732452
 O     17   6   4     3.368827689271   152.14229595    76.86479604
 H     35  17   6     1.015677114048    33.35586145   149.75582122
 H     35  17   6     0.981478476585    78.85868868   293.25437003
 O     36  35  17     1.997323208697   151.74963011   196.32959812
 H     38  36  35     0.964676111449   110.58672386    61.08964994
 H     38  36  35     1.001448950272    87.78234047   162.05221404
 O     26  14  13     3.105285816153   123.64891144    59.98268877
 H     41  26  14     0.996142560079    11.36997767    79.74793081
 H     41  26  14     0.955248658727   117.72028371    33.40380116
 O     15   1   2     2.629676786223   159.20703011   351.32524747
 H     44  15   1     0.978263768112    10.57799087   196.52354340
 H     44  15   1     0.961041102139   122.17054493   197.48764662
 O     34  32  14     2.562615851040    86.53035053    41.20329205
 H     47  34  32     0.980357077804   142.66046392   298.87587539
 H     47  34  32     0.979285453788    42.75357017   355.11618208
 O     25  23   8     2.376993899866   150.61633500   103.46646278
 H     50  25  23     0.938669270830   135.92246234   174.09051203
 H     50  25  23     0.965038859321   121.87704880     5.80036195
 O     50  25  23     2.623947408010    76.54462215   264.19967482
 H     53  50  25     0.997246208316     5.58495464    16.01431272
 H     53  50  25     0.938988817825   106.11540085    24.95961752
 O     18  17   6     1.998149143583   156.92842129   209.91551902
 H     56  18  17     0.993176721435   131.31601393   246.40267560
 H     56  18  17     0.968813707583   122.09302694    63.98550261
 O     14  13  10     1.914706243788   151.91503777   309.04176557
 H     59  14  13     0.968400743494   114.97886203   222.60230738
 H     59  14  13     0.968555625661   128.24176150   350.89130915
 O     16  15   1     3.179889935202   121.44794028   107.37084995
 H     62  16  15     0.965453261427    19.65275488    97.10529680
 H     62  16  15     1.018135550897   108.35836959     3.11371393
 O      2   1   3     3.004330208216   120.49883450   190.45064242
 H     65   2   1     0.934291175170   114.42800403   333.47522033
 H     65   2   1     0.967522609555    30.11514013    56.51126296
 O     30  29  23     1.890000000000   168.05122234   171.16319357
 H     68  30  29     0.927200086281    96.28028686   228.62913329
 H     68  30  29     0.990605875210    95.01914128   333.59003931
 O     27  26  14     1.809778992032   164.63616541   225.71976565
 H     71  27  26     0.953205119583   144.26485992    37.49255381
 H     71  27  26     0.976831612920    99.84260329   187.98346213
 O     21  20  13     1.989296358012   138.99801187   257.28030393
 H     74  21  20     0.917278583637    79.93503315   165.78877767
 H     74  21  20     0.947575854483   104.23428204   265.34026938
 O     16  15   1     1.857794391207   150.02876254   190.61395892
 H     77  16  15     0.959322677726   105.99171974   154.86207523
 H     77  16  15     0.939255023942   145.16214171   336.73325860
 O     19  17   6     1.940592692968   171.00315889    74.18159709
 H     80  19  17     0.992522040058    85.16627550   193.71423799
 H     80  19  17     0.940265919833   121.43781488    91.69023756
 O     28  26  14     2.090239220759   138.71636624   221.89615700
 H     83  28  26     0.951945376584   103.17128043    83.76306530
 H     83  28  26     0.993428407083    95.61854300   197.32365804
 O     84  83  28     1.867645576655   168.61292666   133.93058066
 H     86  84  83     0.970257697728    87.65641674   344.49443742
 H     86  84  83     0.951682720238   141.11262674   102.13536875
 O     86  84  83     2.907008771917    73.26094403   156.91924644
 H     89  86  84     0.966953980291   124.62038721   261.33122213
 H     89  86  84     0.963068014213   112.79540661    19.91197125
 O     57  56  18     2.077955726189   157.30625062    19.68749232
 H     92  57  56     0.975756117070    81.44842712   166.79313712
 H     92  57  56     0.950000000000    81.62571084   274.11225237
 O     20  13  10     3.169258588377   130.05059215   287.43130008
 H     95  20  13     0.975961064797    14.06840445    27.04534691
 H     95  20  13     1.001249219725    90.78004549   206.39369616
 O     24  23   8     1.997047821160   151.28817284   215.46158087
 H     98  24  23     1.011187420808   116.32743113   210.96918197
 H     98  24  23     0.963379468330   101.30353199   326.47580325
 O     66  65   2     2.011442268622   152.84298840   272.36870094
 H    101  66  65     0.976985158536    94.87784830    43.87063394
 H    101  66  65     0.940265919833   120.54211125   290.40566214
 Q     99  98  24     2.756773476367   142.01434672    58.89000950
 Q    104  99  98     1.510132444523    87.89106426    68.75586553
 Q    104  99  98     0.840832920383    65.77549462    84.17443387
 Q     82  80  19     8.072508903680   123.29141472   182.50247044
 Q    107  82  80     1.603932666916   147.03409277    72.63543602
 Q    108 107  82     0.851997652579    21.80218992   276.58287741
 Q     88  86  84     2.090191378798   132.96730178   146.35776280
 Q    110  88  86     1.611707169432    82.70432543   154.94891022
 Q    111 110  88     0.857962703152    22.29626380    65.11283879
 Q     76  74  21     5.234825689553   128.36849564   160.07005412
 Q    113  76  74     1.471393896956    56.77066403    67.78311923
 Q    113  76  74     0.822800097229    75.47582370    45.65348557
 Q     79  77  16     3.320135539402   131.04408114    75.35663142
 Q    116  79  77     1.516904743219   110.99806219   172.64915848
 Q    117 116  79     0.833606621855    24.73362135   280.65115554
 Q     65   2   1     5.567638637699   132.62550003    91.64053402
 Q    119  65   2     1.594521871910   153.45551250    92.70163389
 Q    120 119  65     0.863017960416    22.71139074   107.78068225
 Q    100  98  24     4.633184649893   142.74646175   145.21027102
 Q    122 100  98     1.486236858647    69.85253754   116.60027567
 Q    122 100  98     0.817129120764    89.60954103    98.86929511
 Q     73  71  27     3.279176725948    87.22463729   126.22993498
 Q    125  73  71     1.556245481921    66.80202666   326.93302639
 Q    126 125  73     0.851469318296    25.11680730   244.57669738
 Q    120 119  65     4.546141220860   104.08495538   331.41183638
 Q    128 120 119     1.636367929287   133.20258606    17.18781339
 Q    128 120 119     0.866314030823   115.97451351     2.03337783
 Q    110  88  86     2.530158097827   132.06991345    16.78188800
 Q    131 110  88     1.548257084595    68.45296045    19.26046257
 Q    131 110  88     0.849058301885    44.09295032    16.73316723
 Q     51  50  25     2.648829930365   169.04919628   258.10875956
 Q    134  51  50     1.522136656151    63.98039856   325.96891597
 Q    135 134  51     0.845872330792    25.93162312    19.33479716
 Q     64  62  16     3.085676587071   141.82722506   291.78491869
 Q    137  64  62     1.537985695642   123.33449959    31.47616389
 Q    138 137  64     0.833786543427    25.25310682   198.91472587
 Q     44  15   1     2.087941570064   100.33252548   337.96949195
 Q    140  44  15     1.565407295243   134.67704930     0.62729993
 Q    140  44  15     0.849293824303   153.22144173   333.20474918
 Q     62  16  15     5.177431795784   145.30487474   122.46667929
 Q    143  62  16     1.567354458953    15.78377727   301.55148950
 Q    143  62  16     0.855160803592    12.39110133    66.00309035
 Q     89  86  84     1.702615634840    88.14867055   142.43825453
 Q    146  89  86     1.589213642026   139.90856052    84.19007989
 Q    147 146  89     0.851469318296    23.85166625   166.92421769
 Q    138 137  64     7.107306100064   126.69475902   260.40180012
 Q    149 138 137     1.634013463837   119.58206473   311.71711636
 Q    149 138 137     0.880795095354   141.51338207   305.43514158
 Q     39  38  36     2.507468843276   150.55298980   141.25903527
 Q    152  39  38     1.542011673108    78.11814188   131.88763096
 Q    152  39  38     0.826861536172    58.43553583   148.11106086
 Q     95  20  13     1.855963361707   155.45968805   332.54975646
 Q    155  95  20     1.589905657578   150.78311836   113.24622899
 Q    156 155  95     0.872410453858    24.57579974   140.53290139
 Q     69  68  30     4.257945513977   108.95192669   214.44535193
 Q    158  69  68     1.579177000846   101.91195505   216.93119479
 Q    158  69  68     0.860058137570    84.43704396   233.81332327
 Q    123 122 100     2.599961538177   149.68832285    55.29979583
 Q    161 123 122     1.572513910908    86.03087238    22.83012291
 Q    161 123 122     0.859592926914    62.42673468    29.79807332
 Q    154 152  39     2.110758157630   101.46791452    91.09066703
 Q    164 154 152     1.478005412710   158.31361314     0.24557471
 Q    164 154 152     0.822496200599   173.57898124   232.54161645
 Q    118 117 116     2.084082531955    94.94649986   193.06312271
 Q    167 118 117     1.529803909003   148.10260307   220.51865460
 Q    168 167 118     0.840357066966    24.56755553   173.13436322
 Q    143  62  16     2.215987364585    97.29381771   210.66048351
 Q    170 143  62     1.651363073343   161.90922553   273.52044422
 Q    170 143  62     0.856621269874   163.02925127   352.73565409
 Q     43  41  26     2.410518616398   151.25568093   187.06181165
 Q    173  43  41     1.568343074713    67.18537564    37.37156005
 Q    173  43  41     0.857088093489    53.39711808    60.32721092
 Q     58  56  18     2.415574465836   124.68357379    34.76886830
 Q    176  58  56     1.602654048758   141.43978095   353.92180371
 Q    177 176  58     0.858428797280    24.03308254   206.00976939
 Q    177 176  58     2.714571789436   155.82904941   274.80287685
 Q    179 177 176     1.585622905990   152.46112518   357.24396949
 Q    179 177 176     0.827707677867   136.62894811   329.57709417
 Q    168 167 118     3.276797216796   108.62535772    81.33586509
 Q    182 168 167     1.500866416441    80.82361799   247.76066339
 Q    182 168 167     0.826075057123   105.27207092   240.81791181
 Q    130 128 120     1.903706910215   102.34511157    24.39058156
 Q    185 130 128     1.467140075112   117.22591243    89.23082279
 Q    186 185 130     0.815107354893    26.48186057   179.27234029
 Q    165 164 154     4.182260154510   139.29951714   192.06457320
 Q    188 165 164     1.518584867566    92.86638278   102.98688532
 Q    188 165 164     0.844393273303   114.61455962   118.14558621
 Q     35  17   6     1.945507645834   110.56733215    56.13929756
 Q    191  35  17     1.529509725370   155.02846823    33.82834318
 Q    192 191  35     0.844097150807    25.73475347   210.81710209
 Q    107  82  80     2.794637722496    10.77751703   303.70178730
 Q    194 107 109     1.528234275234    56.01998649    21.78220741
 Q    194 107 109     0.835284382710    37.65047260    47.60481566
 Q    174 173  43     5.264655734234   154.74360907   115.83472199
 Q    197 174 173     1.594176903609    52.99494501   180.91507951
 Q    197 174 173     0.857496355677    59.35617254   206.72381721
 Q    181 179 177     2.396956403442   126.38095966   323.99422150
 Q    200 181 179     1.538473269186   158.88665781   116.27556755
 Q    201 200 181     0.848587060943    25.24917468   146.13089568
 Q     84  83  28     3.132044060993    85.60463448   187.28637164
 Q    203  84  83     1.422568100303    29.35106090   168.28461062
 Q    203  84  83     0.806783738061    57.81113529   162.52434995
 Q    141 140  44     2.084082531955   161.48632675   123.70372664
 Q    206 141 140     1.536033853794    84.08851398   236.81049861
 Q    206 141 140     0.837854402626    68.30127687   255.81420434
 Q    158  69  68     2.535626155410   126.42847854   110.97707766
 Q    209 158  69     1.551096386431    69.88780297    63.55596569
 Q    210 209 158     0.847407812095    25.05781161   294.29651259
 Q     81  80  19     4.339504580018   123.78246899   243.93526676
 Q    212  81  80     1.428215669988    34.13312379   226.74388820
 Q    212  81  80     0.802371485037     8.30280762   260.62247409
 Q    197 174 173     4.352907074588    92.08186742   346.78416713
 Q    215 197 174     1.526859522026    29.11298631    57.78433714
 Q    215 197 174     0.842970936628    51.21089519    37.17062682
 Q    203  84  83     3.911866562141   144.17309807   348.89216071
 Q    218 203  84     1.550129026888    20.30443192    51.37588838
 Q    219 218 203     0.827888881433    22.11734728    27.46105844
 Q    130 128 120     4.008890120719   106.48325397   281.25063265
 Q    221 130 128     1.562337991601    27.70853896   272.75542265
 Q    221 130 128     0.836779540859    38.48089579   234.02121813
 Q    144 143  62     4.093995603320   116.19572823   232.11739234
 Q    224 144 143     1.594898115868    91.23033593   204.44368786
 Q    225 224 144     0.848763806957    23.48053582   332.37295059
 Q     76  74  21     3.893635832997   175.13078251    61.86866109
 Q    227  76  74     1.613133596451   171.08049064   160.54373278
 Q    227  76  74     0.855336191214   155.93063156   106.66322596
 Q     69  68  30     2.587218583730   125.50790728   255.88918877
 Q    230  69  68     1.525417975507    82.45216330   243.77850729
 Q    230  69  68     0.841189633793    71.90382196   219.34567094
 Q    221 130 128     2.827100988645   111.86692576   357.14219164
 Q    233 221 130     1.493351934408    63.02106064    96.54951987
 Q    233 221 130     0.829698740508    78.21683220    73.38965995
 Q     42  41  43     3.479856318873   119.04233956   281.95284046
 Q    236  42  41     1.546447541949    95.71197526    74.57962066
 Q    237 236  42     0.835044908972    23.89175466   335.69672395
 Q     62  16  15     2.023314113033   117.37405560    94.20032467
 Q    239  62  16     1.560288434874   138.90925872   262.60246007
 Q    239  62  16     0.846522297403   162.81333546   257.47653057
 Q     35  17   6     3.324469882553   143.50044621   204.12169103
 Q    242  35  17     1.508476052180    25.79720376   355.31298760
 Q    242  35  17     0.813695274658    48.92443050   332.42772747
 Q    226 225 224     2.170460780572    96.06369966   236.69080871
 Q    245 226 225     1.670119756185   104.03014160   347.57048621
 Q    246 245 226     0.888875694347    20.47981109   220.01427355
 Q    128 120 119     2.193672719437    36.87082434   119.51536893
 Q    248 128 120     1.541752249877    98.24304371   332.64343193
 Q    248 128 120     0.847584804017    89.70417096   355.85497623
 Q    194 107 109     2.968551835492   103.39157387   172.08765563
 Q    251 194 107     1.511489331752    88.64886473   220.58438440
 Q    251 194 107     0.832165848855    69.24788879   201.10761648
 Q    221 130 128     2.351297514140   136.78644851    97.27153614
 Q    254 221 130     1.534405422305    85.58391683   357.44411216
 Q    254 221 130     0.844393273303    67.60264288   337.25821347
 Q     70  68  30     4.685338835132   116.56141759   250.99429034
 Q    257  70  68     1.487413863052    20.02770996   264.60768985
 Q    258 257  70     0.807527089329    28.47709348    69.69073501
 Q     44  15   1     1.964281038955   123.49216975    56.25348393
 Q    260  44  15     1.587986146035   163.48710303   140.61854636
 Q    260  44  15     0.850940655980   161.57465585    54.33339258
 Q    152  39  38     2.843765109850   149.49243256   348.16225623
 Q    263 152  39     1.566333297865    60.84958033   322.78045836
 Q    264 263 152     0.847643793111    22.77225214   352.00664849
 Q    173  43  41     3.902230131604    92.28295778   181.32216857
 Q    266 173  43     1.513439790676   115.98566541    76.88039164
 Q    267 266 173     0.832406150866    26.26821773   257.02094620
 Q    117 116  79     2.379957982822   129.89085823   172.90159522
 Q    269 117 116     1.548095604283    81.79061066   181.45210079
 Q    269 117 116     0.836958780347    75.61995649   155.95499008
 Q    122 100  98     4.919522334536   105.06487026   284.66769282
 Q    272 122 100     1.566045976337   107.44466645     0.11706617
 Q    273 272 122     0.847820735769    25.05392483   194.79863743
 Q    145 143 144     2.003022715797   108.33031127   239.52947524
 Q    275 145 143     1.564896162689   164.94949510   289.37465309
 Q    276 275 145     0.838272032219    23.42401714   173.91910200
 Q    245 226 225     2.897188292120   103.38796476   184.86330213
 Q    278 245 226     1.461848145328    79.55383158     0.66229242
 Q    278 245 226     0.803181175078    49.45284481   357.00266674
 Q    118 117 116     1.986630312866    93.83973359   101.73618747
 Q    281 118 117     1.531339283111   151.11783019    36.77737694
 Q    281 118 117     0.829095893127   175.06455688    60.72513001
 Q     58  56  18     5.226652848621   112.28001440   266.63947326
 Q    284  58  56     1.496829983665   113.66719131   315.38719253
 Q    284  58  56     0.823043133742   137.00569044   326.96562865
 Q    112 111 110     2.202952564174   112.23148749   142.24835767
 Q    287 112 111     1.558653264841   170.69933103   317.33299651
 Q    288 287 112     0.820914124620    24.81279436   235.36588449
 Q     62  16  15     1.813670311826   125.25665129   250.48994285
 Q    290  62  16     1.477734752924   147.04159778    81.38930331
 Q    291 290  62     0.818657437516    26.08885928   153.89581695
 Q    225 224 144     2.186892772863   109.63816033   121.17941650
 Q    293 225 224     1.477734752924    97.02788898   165.11942721
 Q    294 293 225     0.815475321515    27.89870669    39.32380458
 Q    173  43  41     2.206784991792   111.03765082   238.89488675
 Q    296 173  43     1.641523682437    75.87868283   221.94898946
 Q    297 296 173     0.861916469271    21.03185949   288.64495548
 Q    215 197 174     2.732947127187   134.45745893   196.10853642
 Q    299 215 197     1.404599587071    57.10500955   158.20228568
 Q    300 299 215     0.782943165243    29.29291489   316.23051651
 Q    227  76  74     2.228385065468    36.16876260   324.78945239
 Q    302 227  76     1.601062147451    75.62605488   315.10638653
 Q    302 227  76     0.854517407664    75.92761592   339.33289468
 Q    296 173  43     3.376536687199   158.99187052    33.70939438
 Q    305 296 173     1.534177303965    61.95939774    78.29495098
 Q    305 296 173     0.839642781187    61.31783771    50.02363752
 Q    162 161 123     3.628787676346    79.90304432   196.27892312
 Q    308 162 161     1.524762276553    83.05745897   275.77561534
 Q    309 308 162     0.826922003577    23.94994900   174.86219169
 Q    269 117 116     2.199409011530   123.53525484   310.96073744
 Q    311 269 117     1.520953648209    84.80488490    54.07062855
 Q    312 311 269     0.820060973343    24.44141268   305.17796126
 Q    273 272 122     3.193916091572    85.58891004    79.52799514
 Q    314 273 272     1.558043645088   101.95618266   274.27528643
 Q    315 314 273     0.854926897460    26.38065343   115.25778642
 Q    315 314 273     2.237319825148   105.35760980   281.48342358
 Q    317 315 314     1.613722404876    74.88568111    77.12172729
 Q    318 317 315     0.860929730001    21.48093133    60.03094759
 Q    149 138 137     2.331308645375    58.76990751   131.01285306
 Q    320 149 138     1.548095604283    69.32922213    19.70705684
 Q    320 149 138     0.841961994392    53.87896385   357.72215215
 Q    218 203  84     2.921968514546    97.22070112     7.75704076
 Q    323 218 203     1.535545505675   124.14035499    61.57701975
 Q    323 218 203     0.849293824303    98.43218335    65.97244826
 Q    184 182 168     3.057368149242    86.07681723   270.68844589
 Q    326 184 182     1.424815777566   100.02746268    77.05770298
 Q    326 184 182     0.800499843848   119.47932814    55.20388626
 Q    195 194 107     2.173246419530   111.62920401   298.49304753
 Q    329 195 194     1.494456422918    78.69996783   260.49609157
 Q    330 329 195     0.825893455598    26.44619105   137.48718116
 Q    214 212 213     2.108838542895   118.23881786   215.14498412
 Q    332 214 212     1.534568343216   134.74745505   293.64851218
 Q    333 332 214     0.842911620515    25.67425557   159.53089594
 Q    305 296 173     1.978736970898    76.82004369   251.15792395
 Q    335 305 296     1.468264281388   136.66249830   149.21739740
 Q    336 335 305     0.816455755078    26.25504265   230.79811482
 Q    312 311 269     2.629429595939   157.10213494   124.73954795
 Q    338 312 311     1.533394926299    67.93709482   137.96210609
 Q    338 312 311     0.841783820229    47.68087045   156.10096015
 Q     58  56  18     2.255327027285   160.34630870   158.01736434
 Q    341  58  56     1.430034964608    64.01448896   146.84202157
 Q    342 341  58     0.810555365166    28.91744857    54.29009604
 Q    323 218 203     2.373478459982   115.79607735   229.39133780
 Q    344 323 218     1.477057886476    67.34243867    52.19298058
 Q    344 323 218     0.807031597894    48.50919415    27.85748113
 Q    214 212 213     2.043355084169   105.78868366   117.69664663
 Q    347 214 212     1.507050098703   129.98968067   318.94314270
 Q    348 347 214     0.828130424511    26.20093439   120.93181079
 Q    322 320 149     1.950615287544    84.49340011   253.62926609
 Q    350 322 320     1.526499263020   120.52115715    11.25590887
 Q    350 322 320     0.820121942153   143.38791832    22.71861070
 Q    158  69  68     2.561132561973    83.35614304    32.84388548
 Q    353 158  69     1.611489993764    69.42572523   240.60169314
 Q    353 158  69     0.881022133661    66.92691706   214.30969889
 Q    345 344 323     2.073523571122   170.91581290    26.67879614
 Q    356 345 346     1.563649577111    84.04457851   184.14395522
 Q    357 356 345     0.846049643933    24.96691756   324.87997518
 Q    115 113  76     2.914206581559   106.28045062   301.03516520
 Q    359 115 113     1.504991694329   133.35385656   137.39736865
 Q    359 115 113     0.810000000000   128.97141512   170.18309703
 Q    318 317 315     2.413462243334   141.78944100   216.27586585
 Q    362 318 317     1.550806241927    56.37869072    55.77973316
 Q    362 318 317     0.837973746605    46.41951733    85.87145238
 Q    122 100  98     1.802803372528    58.77060449   293.44336068
 Q    365 122 100     1.452480636704    91.86019788   192.21400248
 Q    365 122 100     0.810000000000    84.97916354   219.39257471
 Q    262 260  44     1.995695367535   111.23194022   239.72052644
 Q    368 262 260     1.589779858974   160.17081871   331.06864740
 Q    368 262 260     0.850294066779   169.00874770   239.49271039
 Q    157 156 155     1.957804893241    99.91169623   152.18033798
 Q    371 157 156     1.494824404403   137.77902325   256.89979525
 Q    371 157 156     0.827103379270   162.42243908   280.65929376
 Q    174 173  43     3.890359880525    78.63726442   164.60738697
 Q    374 174 173     1.459109317358    36.47898025   262.39270912
 Q    374 174 173     0.815659242576    33.82876497   212.53477361
 Q    319 318 317     2.194607026326   110.37434947   154.80112762
 Q    377 319 318     1.492146105447   109.59638497    97.12897336
 Q    378 377 319     0.830301150186    26.68200050   212.61753326
 Q    259 258 257     2.926465444867    95.98728242   267.15917872
 Q    380 259 258     1.538213249195   118.65880501   343.73431187
 Q    381 380 259     0.824257241400    22.92967615    29.28510216
 Q    173  43  41     3.682784272802    71.67785730   301.73116178
 Q    383 173  43     1.502098532054   148.27032633   148.56064433
 Q    383 173  43     0.839642781187   136.76932167   107.24194910
 Q    379 378 377     2.149674393949   109.47942501   200.21769620
 Q    386 379 378     1.567673435381   151.32934384   131.11729781
 Q    387 386 379     0.854809920392    23.51265959   240.92885862
 Q    356 345 346     1.995394697798   104.86723892   289.35456795
 Q    389 356 345     1.640091460864    82.88768295   122.97333261
 Q    390 389 356     0.873326971987    22.87399014    47.65099535
 Q     90  89  86     2.128990371044   140.65366021   341.73384761
 Q    392  90  89     1.565950190779    66.65894607   250.96752355
 Q    392  90  89     0.845044377533    58.19031713   224.39457159
 Q    361 359 115     1.967892273474   126.25252783   106.89160931
 Q    395 361 359     1.406378327478   138.73139568   128.27980417
 Q    396 395 361     0.773175271203    30.78077075   201.63147734
 Q    187 186 185     1.966062053955   100.44757664   221.38934856
 Q    398 187 186     1.618332475111   160.46000638   160.09939964
 Q    399 398 187     0.862670273048    23.94841027   200.50054636
 Q    314 273 272     2.429094481489    89.46457450    97.53698379
 Q    401 314 273     1.543308135143    72.86338630    50.20706266
 Q    401 314 273     0.844334057112    48.10760612    48.29349362
 Q    307 305 296     2.032953516439   116.12406416   310.89672711
 Q    404 307 305     1.440451318164   168.00200937   349.58034354
 Q    404 307 305     0.797621464104   163.12439912   116.80317523
 Q     52  50  25     2.312185113697   169.26526302     5.73654409
 Q    407  52  50     1.603402631905    81.76841633    80.77324445
 Q    407  52  50     0.877382470762    58.93878191    72.60735852
 Q    104  99  98     2.605417432965   148.07015459   268.62314505
 Q    410 104  99     1.653632365431    61.50139277   321.32861177
 Q    411 410 104     0.890730037666    22.07114575    86.62934156
 Q    135 134  51     1.850324295901    80.44528970   296.60915063
 Q    413 135 134     1.581518257878   160.37881625   334.72134778
 Q    413 135 134     0.841070746133   174.27822696   220.47453783
 Q    331 330 329     2.044455917842   100.29972291   226.05256743
 Q    416 331 330     1.593078780224   150.31012442    66.05162629
 Q    417 416 331     0.867352292901    23.52675434   220.89692812
 Q     83  28  26     2.632052431089   119.46378744   323.18956288
 Q    419  83  28     1.460171222837   108.12186020   353.21118683
 Q    420 419  83     0.831564790019    28.65619768   109.45762911
 Q    253 251 194     2.270902904133   134.87717369   319.64660739
 Q    422 253 251     1.556245481921   171.85122516    11.08847831
 Q    423 422 253     0.830481787880    22.54084466   121.78856465
 Q     98  24  23     1.773189217202   117.80654668   103.62088192
 Q    425  98  24     1.548095604283   120.66907406   322.58290851
 Q    426 425  98     0.846049643933    24.23878040   161.05857221
 Q    358 357 356     1.983759057950    80.95344467   260.73195012
 Q    428 358 357     1.631533021425   155.37004213   174.49478096
 Q    428 358 357     0.864291617453   162.18143096   114.10849839
 Q    251 194 107     2.652885221792   106.37343392   298.48689561
 Q    431 251 194     1.606486850242    79.41051095   308.42061834
 Q    432 431 251     0.848704895709    21.51859632   262.02167374
 Q     80  19  17     2.118608033592   101.88178980   343.36537722
 Q    434  80  19     1.404457190519   133.63832838   200.81291005
 Q    435 434  80     0.793284312211    28.46979713   185.14971966
 Q    126 125  73     2.545132609512   128.82628002   138.64685743
 Q    437 126 125     1.506154042587    75.29298455   229.97118880
 Q    437 126 125     0.834086326467    49.43918829   231.70542405
 Q    224 144 143     2.983739264748    79.54427812   349.29493027
 Q    440 224 144     1.543405325895    63.40116764   243.98699733
 Q    440 224 144     0.834805366538    39.30048475   250.78396356
 Q    276 275 145     2.520515820224   119.46014143    24.79519175
 Q    443 276 275     1.573086138773    70.05544168   336.30586366
 Q    443 276 275     0.847584804017    66.76492678   312.50775133
 Q     97  95  20     2.331308645375   168.90587836   270.46379377
 Q    446  97  95     1.543146136955    70.78000068    98.96094619
 Q    447 446  97     0.835104783845    25.89490652    10.36362532
 Q    113  76  74     3.580013966453    73.48839417   246.69261350
 Q    449 113  76     1.562209973083   129.18187168    39.31249773
 Q    449 113  76     0.850470458041   152.89886525    53.24512621
 Q    232 230  69     2.197111740445   132.15541943   286.48286876
 Q    452 232 230     1.518025032732   144.49717285   113.98983537
 Q    452 232 230     0.830481787880   168.68564972    89.80584379
 Q    241 239  62     1.788211396899   101.36116167   105.98145616
 Q    455 241 239     1.490670989857   118.10619687   252.68487085
 Q    456 455 241     0.838450952650    27.86848312   157.86081672
 Q    280 278 245     2.233606948413   104.85063299   297.51378311
 Q    458 280 278     1.543664471315   158.20164971    25.59664080
 Q    459 458 280     0.832706430863    23.82283680   136.12879387
 Q     53  50  25     1.940025773025   100.27829669   243.31646149
 Q    461  53  50     1.535740863557   123.87375627   123.74547672
 Q    461  53  50     0.826619622317   145.69470154   144.38181251
 Q    418 417 416     2.080024038323    99.82007020   101.26823189
 Q    464 418 417     1.542919310917   161.25046492   153.30207035
 Q    465 464 418     0.832225930863    23.24781911   196.75674753
 Q    449 113  76     2.272333602269    48.71503912    22.26759319
 Q    467 449 113     1.569458505345   120.30532816   191.95308611
 Q    468 467 449     0.842436941260    23.27172794   243.23246372
 Q    334 333 332     1.964433760655   111.03330807   160.94288718
 Q    470 334 333     1.588710168659   128.76755112   102.43463979
 Q    471 470 334     0.835822947759    22.36448409   183.35314396
 Q    127 126 125     2.137498538011   105.54973822   120.52564029
 Q    473 127 126     1.476008130059   116.15476003     5.09315529
 Q    473 127 126     0.822009732302   133.96167324   340.29785177
 Q    111 110  88     2.824269817139   148.65139115   246.92143219
 Q    476 111 110     1.651211676315    47.63471521    82.32154135
 Q    476 111 110     0.872009174264    35.69962254    56.33921636
 Q    161 123 122     2.408837894089   116.96005921   207.34316118
 Q    479 161 123     1.562081944073    60.20903123   181.41012166
 Q    479 161 123     0.845576726264    54.68323018   153.70675637
 Q    107  82  80     2.381785044877    73.19722603   262.22767720
 Q    482 107  82     1.467344540318   150.18506452   172.78605974
 Q    482 107  82     0.799812478022   138.11352846   212.60332133
 Q    357 356 345     2.610612954844   151.66797158   181.29661608
 Q    485 357 356     1.643502357771    57.52232350   179.64890077
 Q    485 357 356     0.872009174264    37.41937895   189.86042149
 Q    485 357 356     2.506591310924   124.59551459   323.12700817
 Q    488 485 357     1.634808857329    70.98243754   135.85271034
 Q    488 485 357     0.876698351772    51.39635282   124.86674809
 Q    282 281 118     2.260353954583    99.30385077   294.60183655
 Q    491 282 281     1.551805400171    62.74360646   118.71020354
 Q    492 491 282     0.857962703152    25.27859409   227.03903263
 Q    216 215 197     3.112635539218   105.11295456   281.55668301
 Q    494 216 215     1.498165544925    69.30314181   114.23776208
 Q    495 494 216     0.821096827420    26.09986474   183.77310406
 Q    283 281 282     2.111066081391   115.09399360   109.35814962
 Q    497 283 281     1.451447553307   124.07166701   346.26710493
 Q    498 497 283     0.795172937165    28.35278620   209.90537775
 Q    326 184 182     2.362562168494    90.79562155   209.95313193
 Q    500 326 184     1.634564162093    61.15625486   352.15864742
 Q    501 500 326     0.864696478540    20.72960773   216.93793449
 Q     46  44  15     1.985572965166    82.68386140   268.04920992
 Q    503  46  44     1.508177708362   157.39290935   153.78505240
 Q    503  46  44     0.826619622317   140.27126653   192.32998279
 Q    272 122 100     2.343842998155    56.94908054   135.32812757
 Q    506 272 122     1.587230292050    59.39186458   285.40779429
 Q    506 272 122     0.861684396981    46.66549432   312.66782145
 Q     70  68  30     2.680914023239   174.59015981   238.58008273
 Q    509  70  68     1.555313473227    50.00550448    57.69036273
 Q    509  70  68     0.838212383588    29.04854849    42.45507533
 Q    285 284  58     2.179564176619   162.67362256   310.40575162
 Q    512 285 284     1.587072777159    69.36929479   343.41387092
 Q    513 512 285     0.861800440937    23.00121423    71.99619162
 Q    373 371 157     2.084730198371    94.35048944    60.29924045
 Q    515 373 371     1.512712794948   124.01819916   303.67721262
 Q    515 373 371     0.825287828579   149.84724188   300.49094195
 Q    491 282 281     2.433146111519   123.04982315    23.74000486
 Q    518 491 282     1.569108026874    96.88689813   284.78418794
 Q    519 518 491     0.850940655980    23.50806414   215.39550410
 Q    263 152  39     2.854943081744   139.87771652   189.19976095
 Q    521 263 152     1.494590244850    84.05157173    44.92625056
 Q    522 521 263     0.802309167341    26.58946745   122.81605772
 Q    437 126 125     2.100975963689   135.68930973   164.71935258
 Q    524 437 126     1.551193089206   124.13326819   105.88769638
 Q    525 524 437     0.836719785830    24.11947529    97.21606532
 Q    340 338 312     1.883985137946    97.54728105    66.88441440
 Q    527 340 338     1.529346265566   147.10117658   195.33005532
 Q    527 340 338     0.832946576918   169.68562960   173.26108685
 Q    223 221 130     1.807235457819   113.85945774   276.19482025
 Q    530 223 221     1.490570360634   136.80297820   286.23485881
 Q    531 530 223     0.821766390162    26.74069375   192.78494942
 Q    525 524 437     2.706990949375   118.28562713   176.71105699
 Q    533 525 524     1.484924240492    91.59520950   303.01295986
 Q    534 533 525     0.833126641034    27.00926672   196.18224147
 Q     43  41  26     2.768591699764   120.78243619   330.24735413
 Q    536  43  41     1.579651860379    63.80564414   243.81589523
 Q    536  43  41     0.836779540859    84.99785966   253.92119576
 Q    237 236  42     2.248955313029    97.09215557   179.43865181
 Q    539 237 236     1.477633242723   138.96587601   349.50971488
 Q    540 539 237     0.825287828579    26.47345759    64.55651327
 Q    217 215 197     2.045922774691   120.34867502   171.16863027
 Q    542 217 215     1.578131806916   135.92448282   310.14846026
 Q    542 217 215     0.845754101379   148.44529828   341.68727951
 Q    119  65   2     2.299065027354   115.90536627   349.10400125
 Q    545 119  65     1.527645246777   102.46040722    63.28789192
 Q    546 545 119     0.839225833730    26.20207930   296.19279996
 Q    342 341  58     2.252221125911   159.79196161   211.69773601
 Q    548 342 341     1.575468184382    89.69642790   110.41033954
 Q    548 342 341     0.859651092013    75.13187775    89.68216726
 Q    538 536  43     2.444442676767    88.17055777    88.86107280
 Q    551 538 536     1.537432925366   104.73208276   195.90740955
 Q    551 538 536     0.830301150186   127.52645901   188.33587262
 Q    219 218 203     2.144877618886   122.62199075   216.06447521
 Q    554 219 218     1.542497974067   113.88108701   137.16908842
 Q    555 554 219     0.834925146345    24.99020014    18.40886111
 Q    258 257  70     2.564800187149    96.64723483   209.84982046
 Q    557 258 257     1.445164350515    68.75327623   150.56898945
 Q    557 258 257     0.809506022214    54.59037949   176.93011498
 Q    378 377 319     2.495275535888   138.23597158    60.52517306
 Q    560 378 377     1.545153714036    67.14355200   233.61308553
 Q    560 378 377     0.830541991714    47.39169225   250.29058065
 Q    523 522 521     1.993138229025   114.07776316   235.88836246
 Q    563 523 522     1.566716311270   137.19716001    97.19343339
 Q    563 523 522     0.839404550857   160.98956892    84.56483336
 Q     50  25  23     1.922940456696    80.74523698    87.53435982
 Q    566  50  25     1.572036895241   143.03396685   131.46908883
 Q    567 566  50     0.850235261560    23.26709052   197.60617382
 Q    349 348 347     1.888623837613    90.62278178   195.24950635
 Q    569 349 348     1.478546583642   130.14930380   150.88641424
 Q    569 349 348     0.833426661441   154.70404045   129.03351405
 Q    205 203  84     2.042571908159   132.57009632   211.88293388
 Q    572 205 203     1.546285872664   125.03136741    14.91776394
 Q    573 572 205     0.824439203338    25.13557935   182.99011718
 Q    388 387 386     3.535661182862   121.59661313   192.71030196
 Q    575 388 387     1.515420733658    21.32691643   354.86840635
 Q    575 388 387     0.817618492942    46.43741079   353.21427478
 Q    487 485 357     1.797220075561    89.78064243    79.98768831
 Q    578 487 485     1.570413958165   162.30185445   331.19910351
 Q    579 578 487     0.871837140755    26.57447342   150.80513351
 Q    421 420 419     2.029531965750   107.76726740   105.36257980
 Q    581 421 420     1.499633288508   172.13173853    85.53580889
 Q    582 581 421     0.835104783845    26.27062006   147.08075895
 Q    198 197 174     2.247976868208   107.16116041     4.65476725
 Q    584 198 197     1.610310529060    87.57445322   243.30676390
 Q    584 198 197     0.866025403784    84.97858807   221.58704418
 Q    564 563 523     2.204223219186   141.41870132    11.73960387
 Q    587 564 563     1.556213352982    67.83039827   198.89381809
 Q    587 564 563     0.835523787812    52.23460979   177.25530360
 Q    131 110  88     2.210972636647   112.81550038   181.33166619
 Q    590 131 110     1.633738045098    65.91304775   165.55498858
 Q    591 590 131     0.870057469366    21.86421479    57.85034052
 Q    268 267 266     1.955121479602   113.88653227   131.10591508
 Q    593 268 267     1.585685971433   153.72107087   328.83852381
 Q    593 268 267     0.857787852560   170.86304793   258.17796565
 Q    472 471 470     2.091602256644    93.22666533   110.67826878
 Q    596 472 471     1.503761949246   161.68832718    78.63963730
 Q    596 472 471     0.820731381147   152.77000955   142.21346818
 Q    236  42  41     2.247776679299    84.38886824   221.94727993
 Q    599 236  42     1.454544602272    84.42370845   139.67633897
 Q    600 599 236     0.820792300159    27.71577799   311.38613267
 Q    478 476 111     2.046167148598   103.70711470   280.59818118
 Q    602 478 476     1.536912489376   134.03172799   167.71552904
 Q    603 602 478     0.840297566342    27.40785131   183.56943312
 Q    442 440 224     2.295212408471    94.50203992   106.57498328
 Q    605 442 440     1.556438241627   148.10517789   162.08447568
 Q    605 442 440     0.844097150807   171.51967391   135.03152252
 Q    558 557 258     2.621831420973   100.76330900   232.71717832
 Q    608 558 557     1.540811474516    62.20135432   195.56363865
 Q    609 608 558     0.836361166004    25.06683439   291.27017650
 Q    169 168 167     3.304860057552    89.46566729   162.49734273
 Q    611 169 168     1.524368721799    19.57356737   151.52967288
 Q    612 611 169     0.809814793641    23.27440167   164.10641328
 Q    612 611 169     2.917550342325   109.88887974   245.53344252
 Q    614 612 611     1.521380951636    48.01691089   146.77255232
 Q    615 614 612     0.825166649835    23.72454220   210.79262361
 Q    300 299 215     2.358134856195   123.45551249   113.77294521
 Q    617 300 299     1.562081944073    85.44401516   183.00133105
 Q    617 300 299     0.852525659438    64.35740595   171.37835310
 Q    336 335 305     2.256922683656   103.00472782    11.68168045
 Q    620 336 335     1.575722056709    79.74865057   126.23338064
 Q    620 336 335     0.847112743382    66.49854812   146.97626676

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.099723000224     0.00000000     0.00000000
 H      1   2   0     2.063698610141   112.96305633     0.00000000
 C      1   2   3     2.916919460382   102.10286369   243.23226034
 H      4   1   2     2.077066069928   104.42702736   326.70952957
 H      4   1   2     2.015993283362   105.93509639    75.28271073
 C      4   1   2     2.854550017138   114.19732656   201.65713470
 H      7   4   1     2.084617190187   101.95242040   156.57624611
 H      7   4   1     2.143735844247   121.08301363    41.42615203
 C      7   4   1     3.064096380117   109.69880494   272.93872519
 H     10   7   4     2.078526946929   111.31932769    53.26806068
 H     10   7   4     2.096233601424   115.16747901   299.54650757
 O     10   7   4     2.760617597629   109.57725911   169.92086782
 H     13  10   7     1.896046148119   103.56953391   279.85395463
 O      1   2   3     2.701449268522   103.80417514   123.45390820
 H     15   1   2     1.765655579055   108.06539732   197.60755033
 O      6   4   1     6.794321037055   128.14889312   241.05089933
 H     17   6   4     1.838092616057    45.04786654   267.29452265
 H     17   6   4     1.841004524652    61.81678635    87.62194598
 O     13  10   7     5.298045302015   130.35077760    90.69091714
 H     20  13  10     1.817480397868   100.53709360    29.47332400
 H     20  13  10     1.897552291657     6.33966336   226.82553060
 O      8   7   4     5.109149911296   144.02042429   332.02963867
 H     23   8   7     1.791755371205   110.22466557    54.89330034
 H     23   8   7     1.827864405300   145.24533108   204.80758636
 O     14  13  10     6.393002442533   119.67555944   241.78185802
 H     26  14  13     1.847491216314   133.65115807   294.00031834
 H     26  14  13     1.929650053973    45.32285695   343.80296042
 O     23   8   7     5.464086829357    66.71660769   255.06637016
 H     29  23   8     1.918700280251   137.03976845   105.30519075
 H     29  23   8     1.819247897727    28.18361851    70.18074074
 O     14  13  10     5.605101009759   118.87022943   135.25795769
 H     32  14  13     1.845460527389    94.81424595    64.22480054
 H     32  14  13     1.808222051336   155.91122640   283.78732452
 O     17   6   4     6.366161725093   152.14229595    76.86479604
 H     35  17   6     1.919351586041    33.35586145   149.75582122
 H     35  17   6     1.854725527084    78.85868868   293.25437003
 O     36  35  17     3.774393865362   151.74963011   196.32959812
 H     38  36  35     1.822973658574   110.58672386    61.08964994
 H     38  36  35     1.892464253116    87.78234047   162.05221404
 O     26  14  13     5.868139760079   123.64891144    59.98268877
 H     41  26  14     1.882436628892    11.36997767    79.74793081
 H     41  26  14     1.805158354790   117.72028371    33.40380116
 O     15   1   2     4.969368946692   159.20703011   351.32524747
 H     44  15   1     1.848650608469    10.57799087   196.52354340
 H     44  15   1     1.816104486484   122.17054493   197.48764662
 O     34  32  14     4.842642144911    86.53035053    41.20329205
 H     47  34  32     1.852606390501   142.66046392   298.87587539
 H     47  34  32     1.850581314591    42.75357017   355.11618208
 O     25  23   8     4.491867492748   150.61633500   103.46646278
 H     50  25  23     1.773827852196   135.92246234   174.09051203
 H     50  25  23     1.823659152709   121.87704880     5.80036195
 O     50  25  23     4.958541990951    76.54462215   264.19967482
 H     53  50  25     1.884522221808     5.58495464    16.01431272
 H     53  50  25     1.774431708503   106.11540085    24.95961752
 O     18  17   6     3.775954656100   156.92842129   209.91551902
 H     56  18  17     1.876832006098   131.31601393   246.40267560
 H     56  18  17     1.830792582120   122.09302694    63.98550261
 O     14  13  10     3.618270427668   151.91503777   309.04176557
 H     59  14  13     1.830012193090   114.97886203   222.60230738
 H     59  14  13     1.830304877968   128.24176150   350.89130915
 O     16  15   1     6.009121113545   121.44794028   107.37084995
 H     62  16  15     1.824442259198    19.65275488    97.10529680
 H     62  16  15     1.923997358404   108.35836959     3.11371393
 O      2   1   3     5.677361309395   120.49883450   190.45064242
 H     65   2   1     1.765554450410   114.42800403   333.47522033
 H     65   2   1     1.828352760436    30.11514013    56.51126296
 O     30  29  23     3.571582393111   168.05122234   171.16319357
 H     68  30  29     1.752154234420    96.28028686   228.62913329
 H     68  30  29     1.871973810800    95.01914128   333.59003931
 O     27  26  14     3.419986657864   164.63616541   225.71976565
 H     71  27  26     1.801296625464   144.26485992    37.49255381
 H     71  27  26     1.845944227375    99.84260329   187.98346213
 O     21  20  13     3.759225315850   138.99801187   257.28030393
 H     74  21  20     1.733405311586    79.93503315   165.78877767
 H     74  21  20     1.790658856090   104.23428204   265.34026938
 O     16  15   1     3.510722612516   150.02876254   190.61395892
 H     77  16  15     1.812857134963   105.99171974   154.86207523
 H     77  16  15     1.774934765160   145.16214171   336.73325860
 O     19  17   6     3.667188727198   171.00315889    74.18159709
 H     80  19  17     1.875594837590    85.16627550   193.71423799
 H     80  19  17     1.776845081545   121.43781488    91.69023756
 O     28  26  14     3.949979681616   138.71636624   221.89615700
 H     83  28  26     1.798916056197   103.17128043    83.76306530
 H     83  28  26     1.877307623045    95.61854300   197.32365804
 O     84  83  28     3.529338655108   168.61292666   133.93058066
 H     86  84  83     1.833521328034    87.65641674   344.49443742
 H     86  84  83     1.798419707635   141.11262674   102.13536875
 O     86  84  83     5.493450447829    73.26094403   156.91924644
 H     89  86  84     1.827278206854   124.62038721   261.33122213
 H     89  86  84     1.819934795202   112.79540661    19.91197125
 O     57  56  18     3.926767240910   157.30625062    19.68749232
 H     92  57  56     1.843911834761    81.44842712   166.79313712
 H     92  57  56     1.795239827225    81.62571084   274.11225237
 O     20  13  10     5.989030779610   130.05059215   287.43130008
 H     95  20  13     1.844299129837    14.06840445    27.04534691
 H     95  20  13     1.892086817083    90.78004549   206.39369616
 O     24  23   8     3.773873458337   151.28817284   215.46158087
 H     98  24  23     1.910867295393   116.32743113   210.96918197
 H     98  24  23     1.820523358187   101.30353199   326.47580325
 O     66  65   2     3.801075021889   152.84298840   272.36870094
 H    101  66  65     1.846234386539    94.87784830    43.87063394
 H    101  66  65     1.776845081545   120.54211125   290.40566214
 Q     99  98  24     5.209546883591   142.01434672    58.89000950
 Q    104  99  98     2.853736746097    87.89106426    68.75586553
 Q    104  99  98     1.588943943909    65.77549462    84.17443387
 Q     82  80  19    15.254831041597   123.29141472   182.50247044
 Q    107  82  80     3.030993477721   147.03409277    72.63543602
 Q    108 107  82     1.610042230118    21.80218992   276.58287741
 Q     88  86  84     3.949889273411   132.96730178   146.35776280
 Q    110  88  86     3.045685158305    82.70432543   154.94891022
 Q    111 110  88     1.621314542076    22.29626380    65.11283879
 Q     76  74  21     9.892386912070   128.36849564   160.07005412
 Q    113  76  74     2.780531500370    56.77066403    67.78311923
 Q    113  76  74     1.554866846727    75.47582370    45.65348557
 Q     79  77  16     6.274146896969   131.04408114    75.35663142
 Q    116  79  77     2.866534535930   110.99806219   172.64915848
 Q    117 116  79     1.575288218729    24.73362135   280.65115554
 Q     65   2   1    10.521312237890   132.62550003    91.64053402
 Q    119  65   2     3.013209652458   153.45551250    92.70163389
 Q    120 119  65     1.630867593841    22.71139074   107.78068225
 Q    100  98  24     8.755450116185   142.74646175   145.21027102
 Q    122 100  98     2.808580632982    69.85253754   116.60027567
 Q    122 100  98     1.544150254295    89.60954103    98.86929511
 Q     73  71  27     6.196745956771    87.22463729   126.22993498
 Q    125  73  71     2.940877757983    66.80202666   326.93302639
 Q    126 125  73     1.609043823017    25.11680730   244.57669738
 Q    120 119  65     8.590961873555   104.08495538   331.41183638
 Q    128 120 119     3.092287240685   133.20258606    17.18781339
 Q    128 120 119     1.637096264228   115.97451351     2.03337783
 Q    110  88  86     4.781305880416   132.06991345    16.78188800
 Q    131 110  88     2.925781874789    68.45296045    19.26046257
 Q    131 110  88     1.604487662295    44.09295032    16.73316723
 Q     51  50  25     5.005563143724   169.04919628   258.10875956
 Q    134  51  50     2.876421418529    63.98039856   325.96891597
 Q    135 134  51     1.598467049459    25.93162312    19.33479716
 Q     64  62  16     5.831083687418   141.82722506   291.78491869
 Q    137  64  62     2.906371762652   123.33449959    31.47616389
 Q    138 137  64     1.575628221226    25.25310682   198.91472587
 Q     44  15   1     3.945637751050   100.33252548   337.96949195
 Q    140  44  15     2.958191076052   134.67704930     0.62729993
 Q    140  44  15     1.604932735164   153.22144173   333.20474918
 Q     62  16  15     9.783928171089   145.30487474   122.46667929
 Q    143  62  16     2.961870682202    15.78377727   301.55148950
 Q    143  62  16     1.616019719253    12.39110133    66.00309035
 Q     89  86  84     3.217477261179    88.14867055   142.43825453
 Q    146  89  86     3.003178551720   139.90856052    84.19007989
 Q    147 146  89     1.609043823017    23.85166625   166.92421769
 Q    138 137  64    13.430862079068   126.69475902   260.40180012
 Q    149 138 137     3.087837945792   119.58206473   311.71711636
 Q    149 138 137     1.664461510320   141.51338207   305.43514158
 Q     39  38  36     4.738429403132   150.55298980   141.25903527
 Q    152  39  38     2.913979757483    78.11814188   131.88763096
 Q    152  39  38     1.562541854038    58.43553583   148.11106086
 Q     95  20  13     3.507262468219   155.45968805   332.54975646
 Q    155  95  20     3.004486271595   150.78311836   113.24622899
 Q    156 155  95     1.648616834161    24.57579974   140.53290139
 Q     69  68  30     8.046350914576   108.95192669   214.44535193
 Q    158  69  68     2.984212048585   101.91195505   216.93119479
 Q    158  69  68     1.625274339257    84.43704396   233.81332327
 Q    123 122 100     4.913215265883   149.68832285    55.29979583
 Q    161 123 122     2.971620633398    86.03087238    22.83012291
 Q    161 123 122     1.624395218523    62.42673468    29.79807332
 Q    154 152  39     3.988754852860   101.46791452    91.09066703
 Q    164 154 152     2.793025454475   158.31361314     0.24557471
 Q    164 154 152     1.554292565323   173.57898124   232.54161645
 Q    118 117 116     3.938345225884    94.94649986   193.06312271
 Q    167 118 117     2.890910426617   148.10260307   220.51865460
 Q    168 167 118     1.588044711271    24.56755553   173.13436322
 Q    143  62  16     4.187609235295    97.29381771   210.66048351
 Q    170 143  62     3.120623956288   161.90922553   273.52044422
 Q    170 143  62     1.618779600553   163.02925127   352.73565409
 Q     43  41  26     4.555220025710   151.25568093   187.06181165
 Q    173  43  41     2.963738895239    67.18537564    37.37156005
 Q    173  43  41     1.619661769338    53.39711808    60.32721092
 Q     58  56  18     4.564774196524   124.68357379    34.76886830
 Q    176  58  56     3.028577239572   141.43978095   353.92180371
 Q    177 176  58     1.622195332331    24.03308254   206.00976939
 Q    177 176  58     5.129797252902   155.82904941   274.80287685
 Q    179 177 176     2.996393043993   152.46112518   357.24396949
 Q    179 177 176     1.564140830113   136.62894811   329.57709417
 Q    168 167 118     6.192249336139   108.62535772    81.33586509
 Q    182 168 167     2.836226490673    80.82361799   247.76066339
 Q    182 168 167     1.561055624025   105.27207092   240.81791181
 Q    130 128 120     3.597484699560   102.34511157    24.39058156
 Q    185 130 128     2.772492942063   117.22591243    89.23082279
 Q    186 185 130     1.540329670492    26.48186057   179.27234029
 Q    165 164 154     7.903326312835   139.29951714   192.06457320
 Q    188 165 164     2.869709510817    92.86638278   102.98688532
 Q    188 165 164     1.595672035869   114.61455962   118.14558621
 Q     35  17   6     3.676476642077   110.56733215    56.13929756
 Q    191  35  17     2.890354500118   155.02846823    33.82834318
 Q    192 191  35     1.595112445448    25.73475347   210.81710209
 Q    107  82  80     5.281099939044    10.77751703   303.70178730
 Q    194 107 109     2.887944248664    56.01998649    21.78220741
 Q    194 107 109     1.578458727264    37.65047260    47.60481566
 Q    174 173  43     9.948757527080   154.74360907   115.83472199
 Q    197 174 173     3.012557756843    52.99494501   180.91507951
 Q    197 174 173     1.620433273066    59.35617254   206.72381721
 Q    181 179 177     4.529591157454   126.38095966   323.99422150
 Q    200 181 179     2.907293143120   158.88665781   116.27556755
 Q    201 200 181     1.603597145972    25.24917468   146.13089568
 Q     84  83  28     5.918705514651    85.60463448   187.28637164
 Q    203  84  83     2.688264116425    29.35106090   168.28461062
 Q    203  84  83     1.524600314237    57.81113529   162.52434995
 Q    141 140  44     3.938345225884   161.48632675   123.70372664
 Q    206 141 140     2.902683316102    84.08851398   236.81049861
 Q    206 141 140     1.583315361064    68.30127687   255.81420434
 Q    158  69  68     4.791639011733   126.42847854   110.97707766
 Q    209 158  69     2.931147377670    69.88780297    63.55596569
 Q    210 209 158     1.601368688605    25.05781161   294.29651259
 Q     81  80  19     8.200475213132   123.78246899   243.93526676
 Q    212  81  80     2.698936476453    34.13312379   226.74388820
 Q    212  81  80     1.516262364387     8.30280762   260.62247409
 Q    197 174 173     8.225802257380    92.08186742   346.78416713
 Q    215 197 174     2.885346341598    29.11298631    57.78433714
 Q    215 197 174     1.592984209083    51.21089519    37.17062682
 Q    203  84  83     7.392356474891   144.17309807   348.89216071
 Q    218 203  84     2.929319333060    20.30443192    51.37588838
 Q    219 218 203     1.564483255226    22.11734728    27.46105844
 Q    130 128 120     7.575704429142   106.48325397   281.25063265
 Q    221 130 128     2.952390932747    27.70853896   272.75542265
 Q    221 130 128     1.581284166692    38.48089579   234.02121813
 Q    144 143  62     7.736530483752   116.19572823   232.11739234
 Q    224 144 143     3.013920650498    91.23033593   204.44368786
 Q    225 224 144     1.603931147533    23.48053582   332.37295059
 Q     76  74  21     7.357905389587   175.13078251    61.86866109
 Q    227  76  74     3.048380714720   171.08049064   160.54373278
 Q    227  76  74     1.616351153825   155.93063156   106.66322596
 Q     69  68  30     4.889134571842   125.50790728   255.88918877
 Q    230  69  68     2.882622213469    82.45216330   243.77850729
 Q    230  69  68     1.589618034561    71.90382196   219.34567094
 Q    221 130 128     5.342446621478   111.86692576   357.14219164
 Q    233 221 130     2.822026177593    63.02106064    96.54951987
 Q    233 221 130     1.567903393219    78.21683220    73.38965995
 Q     42  41  43     6.575975428065   119.04233956   281.95284046
 Q    236  42  41     2.922362334759    95.71197526    74.57962066
 Q    237 236  42     1.578006187482    23.89175466   335.69672395
 Q     62  16  15     3.823509556531   117.37405560    94.20032467
 Q    239  62  16     2.948517831836   138.90925872   262.60246007
 Q    239  62  16     1.599695308349   162.81333546   257.47653057
 Q     35  17   6     6.282337618494   143.50044621   204.12169103
 Q    242  35  17     2.850606618199    25.79720376   355.31298760
 Q    242  35  17     1.537661225569    48.92443050   332.42772747
 Q    226 225 224     4.101576459697    96.06369966   236.69080871
 Q    245 226 225     3.156068950041   104.03014160   347.57048621
 Q    246 245 226     1.679731629414    20.47981109   220.01427355
 Q    128 120 119     4.145440667189    36.87082434   119.51536893
 Q    248 128 120     2.913489518624    98.24304371   332.64343193
 Q    248 128 120     1.601703154865    89.70417096   355.85497623
 Q    194 107 109     5.609749983428   103.39157387   172.08765563
 Q    251 194 107     2.856300891355    88.64886473   220.58438440
 Q    251 194 107     1.572565552337    69.24788879   201.10761648
 Q    221 130 128     4.443308361094   136.78644851    97.27153614
 Q    254 221 130     2.899606026561    85.58391683   357.44411216
 Q    254 221 130     1.595672035869    67.60264288   337.25821347
 Q     70  68  30     8.854007243026   116.56141759   250.99429034
 Q    257  70  68     2.810804848967    20.02770996   264.60768985
 Q    258 257  70     1.526005044554    28.47709348    69.69073501
 Q     44  15   1     3.711953213680   123.49216975    56.25348393
 Q    260  44  15     3.000858920468   163.48710303   140.61854636
 Q    260  44  15     1.608044796022   161.57465585    54.33339258
 Q    152  39  38     5.373937246817   149.49243256   348.16225623
 Q    263 152  39     2.959940967406    60.84958033   322.78045836
 Q    264 263 152     1.601814628098    22.77225214   352.00664849
 Q    173  43  41     7.374146260267    92.28295778   181.32216857
 Q    266 173  43     2.859986724556   115.98566541    76.88039164
 Q    267 266 173     1.573019657329    26.26821773   257.02094620
 Q    117 116  79     4.497468797774   129.89085823   172.90159522
 Q    269 117 116     2.925476721222    81.79061066   181.45210079
 Q    269 117 116     1.581622880237    75.61995649   155.95499008
 Q    122 100  98     9.296549921982   105.06487026   284.66769282
 Q    272 122 100     2.959398008405   107.44466645     0.11706617
 Q    273 272 122     1.602149001263    25.05392483   194.79863743
 Q    145 143 144     3.785164372880   108.33031127   239.52947524
 Q    275 145 143     2.957225175507   164.94949510   289.37465309
 Q    276 275 145     1.584104566619    23.42401714   173.91910200
 Q    245 226 225     5.474892430511   103.38796476   184.86330213
 Q    278 245 226     2.762492644051    79.55383158     0.66229242
 Q    278 245 226     1.517792456819    49.45284481   357.00266674
 Q    118 117 116     3.754187220664    93.83973359   101.73618747
 Q    281 118 117     2.893811863196   151.11783019    36.77737694
 Q    281 118 117     1.566764176769   175.06455688    60.72513001
 Q     58  56  18     9.876942480973   112.28001440   266.63947326
 Q    284  58  56     2.828598738170   113.66719131   315.38719253
 Q    284  58  56     1.555326119177   137.00569044   326.96562865
 Q    112 111 110     4.162977032308   112.23148749   142.24835767
 Q    287 112 111     2.945427808292   170.69933103   317.33299651
 Q    288 287 112     1.551302874999    24.81279436   235.36588449
 Q     62  16  15     3.427340186575   125.25665129   250.48994285
 Q    290  62  16     2.792513981605   147.04159778    81.38930331
 Q    291 290  62     1.547038354403    26.08885928   153.89581695
 Q    225 224 144     4.132628424963   109.63816033   121.17941650
 Q    293 225 224     2.792513981605    97.02788898   165.11942721
 Q    294 293 225     1.541025026635    27.89870669    39.32380458
 Q    173  43  41     4.170219270935   111.03765082   238.89488675
 Q    296 173  43     3.102030202151    75.87868283   221.94898946
 Q    297 296 173     1.628786077238    21.03185949   288.64495548
 Q    215 197 174     5.164521608870   134.45745893   196.10853642
 Q    299 215 197     2.654308547383    57.10500955   158.20228568
 Q    300 299 215     1.479548160734    29.29291489   316.23051651
 Q    227  76  74     4.211037494654    36.16876260   324.78945239
 Q    302 227  76     3.025568982070    75.62605488   315.10638653
 Q    302 227  76     1.614803877152    75.92761592   339.33289468
 Q    296 173  43     6.380729619944   158.99187052    33.70939438
 Q    305 296 173     2.899174945371    61.95939774    78.29495098
 Q    305 296 173     1.586694906768    61.31783771    50.02363752
 Q    162 161 123     6.857414906442    79.90304432   196.27892312
 Q    308 162 161     2.881383122020    83.05745897   275.77561534
 Q    309 308 162     1.562656120874    23.94994900   174.86219169
 Q    269 117 116     4.156280688270   123.53525484   310.96073744
 Q    311 269 117     2.874185857503    84.80488490    54.07062855
 Q    312 311 269     1.549690652735    24.44141268   305.17796126
 Q    273 272 122     6.035626707794    85.58891004    79.52799514
 Q    314 273 272     2.944275793913   101.95618266   274.27528643
 Q    315 314 273     1.615577700722    26.38065343   115.25778642
 Q    315 314 273     4.227921743522   105.35760980   281.48342358
 Q    317 315 314     3.049493401389    74.88568111    77.12172729
 Q    318 317 315     1.626921410253    21.48093133    60.03094759
 Q    149 138 137     4.405534873402    58.76990751   131.01285306
 Q    320 149 138     2.925476721222    69.32922213    19.70705684
 Q    320 149 138     1.591077584570    53.87896385   357.72215215
 Q    218 203  84     5.521720264433    97.22070112     7.75704076
 Q    323 218 203     2.901760471900   124.14035499    61.57701975
 Q    323 218 203     1.604932735164    98.43218335    65.97244826
 Q    184 182 168     5.777588492641    86.07681723   270.68844589
 Q    326 184 182     2.692511610889   100.02746268    77.05770298
 Q    326 184 182     1.512725475119   119.47932814    55.20388626
 Q    195 194 107     4.106840554437   111.62920401   298.49304753
 Q    329 195 194     2.824113358394    78.69996783   260.49609157
 Q    330 329 195     1.560712446879    26.44619105   137.48718116
 Q    214 212 213     3.985127306729   118.23881786   215.14498412
 Q    332 214 212     2.899913902463   134.74745505   293.64851218
 Q    333 332 214     1.592872117874    25.67425557   159.53089594
 Q    305 296 173     3.739270966063    76.82004369   251.15792395
 Q    335 305 296     2.774617384042   136.66249830   149.21739740
 Q    336 335 305     1.542877777561    26.25504265   230.79811482
 Q    312 311 269     4.968901824752   157.10213494   124.73954795
 Q    338 312 311     2.897696465850    67.93709482   137.96210609
 Q    338 312 311     1.590740884200    47.68087045   156.10096015
 Q     58  56  18     4.261950423998   160.34630870   158.01736434
 Q    341  58  56     2.702374445040    64.01448896   146.84202157
 Q    342 341  58     1.531727656545    28.91744857    54.29009604
 Q    323 218 203     4.485224274128   115.79607735   229.39133780
 Q    344 323 218     2.791234889388    67.34243867    52.19298058
 Q    344 323 218     1.525068701441    48.50919415    27.85748113
 Q    214 212 213     3.861381503435   105.78868366   117.69664663
 Q    347 214 212     2.847911956647   129.98968067   318.94314270
 Q    348 347 214     1.564939705493    26.20093439   120.93181079
 Q    322 320 149     3.686128686098    84.49340011   253.62926609
 Q    350 322 320     2.884665550740   120.52115715    11.25590887
 Q    350 322 320     1.549805867088   143.38791832    22.71861070
 Q    158  69  68     4.839839134798    83.35614304    32.84388548
 Q    353 158  69     3.045274755768    69.42572523   240.60169314
 Q    353 158  69     1.664890550542    66.92691706   214.30969889
 Q    345 344 323     3.918391681652   170.91581290    26.67879614
 Q    356 345 346     2.954869470162    84.04457851   184.14395522
 Q    357 356 345     1.598802122736    24.96691756   324.87997518
 Q    115 113  76     5.507052336817   106.28045062   301.03516520
 Q    359 115 113     2.844022136108   133.35385656   137.39736865
 Q    359 115 113     1.530678168476   128.97141512   170.18309703
 Q    318 317 315     4.560782674461   141.78944100   216.27586585
 Q    362 318 317     2.930599084018    56.37869072    55.77973316
 Q    362 318 317     1.583540888500    46.41951733    85.87145238
 Q    122 100  98     3.406804647388    58.77060449   293.44336068
 Q    365 122 100     2.744790618194    91.86019788   192.21400248
 Q    365 122 100     1.530678168476    84.97916354   219.39257471
 Q    262 260  44     3.771317691376   111.23194022   239.72052644
 Q    368 262 260     3.004248546685   160.17081871   331.06864740
 Q    368 262 260     1.606822919511   169.00874770   239.49271039
 Q    157 156 155     3.699715071877    99.91169623   152.18033798
 Q    371 157 156     2.824808742624   137.77902325   256.89979525
 Q    371 157 156     1.562998871261   162.42243908   280.65929376
 Q    174 173  43     7.351714736587    78.63726442   164.60738697
 Q    374 174 173     2.757317009259    36.47898025   262.39270912
 Q    374 174 173     1.541372587071    33.82876497   212.53477361
 Q    319 318 317     4.147206251336   110.37434947   154.80112762
 Q    377 319 318     2.819747491092   109.59638497    97.12897336
 Q    378 377 319     1.569041782531    26.68200050   212.61753326
 Q    259 258 257     5.530218231182    95.98728242   267.15917872
 Q    380 259 258     2.906801776548   118.65880501   343.73431187
 Q    381 380 259     1.557620450147    22.92967615    29.28510216
 Q    173  43  41     6.959453685909    71.67785730   301.73116178
 Q    383 173  43     2.838554851748   148.27032633   148.56064433
 Q    383 173  43     1.586694906768   136.76932167   107.24194910
 Q    379 378 377     4.062295881667   109.47942501   200.21769620
 Q    386 379 378     2.962473460294   151.32934384   131.11729781
 Q    387 386 379     1.615356646099    23.51265959   240.92885862
 Q    356 345 346     3.770749507917   104.86723892   289.35456795
 Q    389 356 345     3.099323695616    82.88768295   122.97333261
 Q    390 389 356     1.650348802422    22.87399014    47.65099535
 Q     90  89  86     4.023208743029   140.65366021   341.73384761
 Q    392  90  89     2.959216999934    66.65894607   250.96752355
 Q    392  90  89     1.596902444547    58.19031713   224.39457159
 Q    361 359 115     3.718777457926   126.25252783   106.89160931
 Q    395 361 359     2.657669879616   138.73139568   128.27980417
 Q    396 395 361     1.461089516094    30.78077075   201.63147734
 Q    187 186 185     3.715318844269   100.44757664   221.38934856
 Q    398 187 186     3.058205171591   160.46000638   160.09939964
 Q    399 398 187     1.630210559935    23.94841027   200.50054636
 Q    314 273 272     4.590323323434    89.46457450    97.53698379
 Q    401 314 273     2.916429715674    72.86338630    50.20706266
 Q    401 314 273     1.595560133485    48.10760612    48.29349362
 Q    307 305 296     3.841725389061   116.12406416   310.89672711
 Q    404 307 305     2.722058500576   168.00200937   349.58034354
 Q    404 307 305     1.507286125695   163.12439912   116.80317523
 Q     52  50  25     4.369396635816   169.26526302     5.73654409
 Q    407  52  50     3.029991856709    81.76841633    80.77324445
 Q    407  52  50     1.658012584443    58.93878191    72.60735852
 Q    104  99  98     4.923525412849   148.07015459   268.62314505
 Q    410 104  99     3.124912296852    61.50139277   321.32861177
 Q    411 410 104     1.683235830446    22.07114575    86.62934156
 Q    135 134  51     3.496606178193    80.44528970   296.60915063
 Q    413 135 134     2.988636383185   160.37881625   334.72134778
 Q    413 135 134     1.589393369443   174.27822696   220.47453783
 Q    331 330 329     3.863461777596   100.29972291   226.05256743
 Q    416 331 330     3.010482604385   150.31012442    66.05162629
 Q    417 416 331     1.639058295211    23.52675434   220.89692812
 Q     83  28  26     4.973858264879   119.46378744   323.18956288
 Q    419  83  28     2.759323719794   108.12186020   353.21118683
 Q    420 419  83     1.571429715748    28.65619768   109.45762911
 Q    253 251 194     4.291384565538   134.87717369   319.64660739
 Q    422 253 251     2.940877757983   171.85122516    11.08847831
 Q    423 422 253     1.569383138302    22.54084466   121.78856465
 Q     98  24  23     3.350842004133   117.80654668   103.62088192
 Q    425  98  24     2.925476721222   120.66907406   322.58290851
 Q    426 425  98     1.598802122736    24.23878040   161.05857221
 Q    358 357 356     3.748761335212    80.95344467   260.73195012
 Q    428 358 357     3.083150588942   155.37004213   174.49478096
 Q    428 358 357     1.633274456831   162.18143096   114.10849839
 Q    251 194 107     5.013226533913   106.37343392   298.48689561
 Q    431 251 194     3.035820184703    79.41051095   308.42061834
 Q    432 431 251     1.603819821408    21.51859632   262.02167374
 Q     80  19  17     4.003588968614   101.88178980   343.36537722
 Q    434  80  19     2.654039456897   133.63832838   200.81291005
 Q    435 434  80     1.499090096415    28.46979713   185.14971966
 Q    126 125  73     4.809603606490   128.82628002   138.64685743
 Q    437 126 125     2.846218655987    75.29298455   229.97118880
 Q    437 126 125     1.576194729072    49.43918829   231.70542405
 Q    224 144 143     5.638450065402    79.54427812   349.29493027
 Q    440 224 144     2.916613379576    63.40116764   243.98699733
 Q    440 224 144     1.577553517884    39.30048475   250.78396356
 Q    276 275 145     4.763084616439   119.46014143    24.79519175
 Q    443 276 275     2.972701987349    70.05544168   336.30586366
 Q    443 276 275     1.601703154865    66.76492678   312.50775133
 Q     97  95  20     4.405534873402   168.90587836   270.46379377
 Q    446  97  95     2.916123583464    70.78000068    98.96094619
 Q    447 446  97     1.578119334594    25.89490652    10.36362532
 Q    113  76  74     6.765245952210    73.48839417   246.69261350
 Q    449 113  76     2.952149012807   129.18187168    39.31249773
 Q    449 113  76     1.607156250688   152.89886525    53.24512621
 Q    232 230  69     4.151939475064   132.15541943   286.48286876
 Q    452 232 230     2.868651576300   144.49717285   113.98983537
 Q    452 232 230     1.569383138302   168.68564972    89.80584379
 Q    241 239  62     3.379229809696   101.36116167   105.98145616
 Q    455 241 239     2.816959926610   118.10619687   252.68487085
 Q    456 455 241     1.584442677234    27.86848312   157.86081672
 Q    280 278 245     4.220905423325   104.85063299   297.51378311
 Q    458 280 278     2.917103093450   158.20164971    25.59664080
 Q    459 458 280     1.573587104285    23.82283680   136.12879387
 Q     53  50  25     3.666117403766   100.27829669   243.31646149
 Q    461  53  50     2.902129644795   123.87375627   123.74547672
 Q    461  53  50     1.562084703105   145.69470154   144.38181251
 Q    418 417 416     3.930675784403    99.82007020   101.26823189
 Q    464 418 417     2.915694944371   161.25046492   153.30207035
 Q    465 464 418     1.572679090878    23.24781911   196.75674753
 Q    449 113  76     4.294088193195    48.71503912    22.26759319
 Q    467 449 113     2.965846753656   120.30532816   191.95308611
 Q    468 467 449     1.591975104080    23.27172794   243.23246372
 Q    334 333 332     3.712241815866   111.03330807   160.94288718
 Q    470 334 333     3.002227124941   128.76755112   102.43463979
 Q    471 470 334     1.579476467711    22.36448409   183.35314396
 Q    127 126 125     4.039286848498   105.54973822   120.52564029
 Q    473 127 126     2.789251137253   116.15476003     5.09315529
 Q    473 127 126     1.553373273470   133.96167324   340.29785177
 Q    111 110  88     5.337096482692   148.65139115   246.92143219
 Q    476 111 110     3.120337857369    47.63471521    82.32154135
 Q    476 111 110     1.647858525625    35.69962254    56.33921636
 Q    161 123 122     4.552043920840   116.96005921   207.34316118
 Q    479 161 123     2.951907073042    60.20903123   181.41012166
 Q    479 161 123     1.597908437857    54.68323018   153.70675637
 Q    107  82  80     4.500921444687    73.19722603   262.22767720
 Q    482 107  82     2.772879325305   150.18506452   172.78605974
 Q    482 107  82     1.511426541955   138.11352846   212.60332133
 Q    357 356 345     4.933343526322   151.66797158   181.29661608
 Q    485 357 356     3.105769356642    57.52232350   179.64890077
 Q    485 357 356     1.647858525625    37.41937895   189.86042149
 Q    485 357 356     4.736771107313   124.59551459   323.12700817
 Q    488 485 357     3.089341021660    70.98243754   135.85271034
 Q    488 485 357     1.656719786910    51.39635282   124.86674809
 Q    282 281 118     4.271449939888    99.30385077   294.60183655
 Q    491 282 281     2.932487219463    62.74360646   118.71020354
 Q    492 491 282     1.621314542076    25.27859409   227.03903263
 Q    216 215 197     5.882028723831   105.11295456   281.55668301
 Q    494 216 215     2.831122583185    69.30314181   114.23776208
 Q    495 494 216     1.551648133256    26.09986474   183.77310406
 Q    283 281 282     3.989336744440   115.09399360   109.35814962
 Q    497 283 281     2.742838373500   124.07166701   346.26710493
 Q    498 497 283     1.502659080348    28.35278620   209.90537775
 Q    326 184 182     4.464595472817    90.79562155   209.95313193
 Q    500 326 184     3.088878614679    61.15625486   352.15864742
 Q    501 500 326     1.634039533407    20.72960773   216.93793449
 Q     46  44  15     3.752189123083    82.68386140   268.04920992
 Q    503  46  44     2.850042830089   157.39290935   153.78505240
 Q    503  46  44     1.562084703105   140.27126653   192.32998279
 Q    272 122 100     4.429221367422    56.94908054   135.32812757
 Q    506 272 122     2.999430563438    59.39186458   285.40779429
 Q    506 272 122     1.628347524167    46.66549432   312.66782145
 Q     70  68  30     5.066193292511   174.59015981   238.58008273
 Q    509  70  68     2.939116516796    50.00550448    57.69036273
 Q    509  70  68     1.583991847042    29.04854849    42.45507533
 Q    285 284  58     4.118779385115   162.67362256   310.40575162
 Q    512 285 284     2.999132903433    69.36929479   343.41387092
 Q    513 512 285     1.628566815464    23.00121423    71.99619162
 Q    373 371 157     3.939569138037    94.35048944    60.29924045
 Q    515 373 371     2.858612901731   124.01819916   303.67721262
 Q    515 373 371     1.559567977672   149.84724188   300.49094195
 Q    491 282 281     4.597979794586   123.04982315    23.74000486
 Q    518 491 282     2.965184445329    96.88689813   284.78418794
 Q    519 518 491     1.608044796022    23.50806414   215.39550410
 Q    263 152  39     5.395060552430   139.87771652   189.19976095
 Q    521 263 152     2.824366245196    84.05157173    44.92625056
 Q    522 521 263     1.516144601010    26.58946745   122.81605772
 Q    437 126 125     3.970269185324   135.68930973   164.71935258
 Q    524 437 126     2.931330119430   124.13326819   105.88769638
 Q    525 524 437     1.581171246053    24.11947529    97.21606532
 Q    340 338 312     3.560215951095    97.54728105    66.88441440
 Q    527 340 338     2.890045605855   147.10117658   195.33005532
 Q    527 340 338     1.574040914563   169.68562960   173.26108685
 Q    223 221 130     3.415180074791   113.85945774   276.19482025
 Q    530 223 221     2.816769764938   136.80297820   286.23485881
 Q    531 530 223     1.552913423467    26.74069375   192.78494942
 Q    525 524 437     5.115471541323   118.28562713   176.71105699
 Q    533 525 524     2.806100144150    91.59520950   303.01295986
 Q    534 533 525     1.574381186427    27.00926672   196.18224147
 Q     43  41  26     5.231880089201   120.78243619   330.24735413
 Q    536  43  41     2.985109403056    63.80564414   243.81589523
 Q    536  43  41     1.581284166692    84.99785966   253.92119576
 Q    237 236  42     4.249909629051    97.09215557   179.43865181
 Q    539 237 236     2.792322155124   138.96587601   349.50971488
 Q    540 539 237     1.559567977672    26.47345759    64.55651327
 Q    217 215 197     3.866233735319   120.34867502   171.16863027
 Q    542 217 215     2.982236918302   135.92448282   310.14846026
 Q    542 217 215     1.598243628248   148.44529828   341.68727951
 Q    119  65   2     4.344603265774   115.90536627   349.10400125
 Q    545 119  65     2.886831146195   102.46040722    63.28789192
 Q    546 545 119     1.585906990262    26.20207930   296.19279996
 Q    342 341  58     4.256081121004   159.79196161   211.69773601
 Q    548 342 341     2.977203401188    89.69642790   110.41033954
 Q    548 342 341     1.624505134632    75.13187775    89.68216726
 Q    538 536  43     4.619327209159    88.17055777    88.86107280
 Q    551 538 536     2.905327178215   104.73208276   195.90740955
 Q    551 538 536     1.569041782531   127.52645901   188.33587262
 Q    219 218 203     4.053231290473   122.62199075   216.06447521
 Q    554 219 218     2.914898733115   113.88108701   137.16908842
 Q    555 554 219     1.577779868917    24.99020014    18.40886111
 Q    258 257  70     4.846769941942    96.64723483   209.84982046
 Q    557 258 257     2.730964840980    68.75327623   150.56898945
 Q    557 258 257     1.529744685744    54.59037949   176.93011498
 Q    378 377 319     4.715387391501   138.23597158    60.52517306
 Q    560 378 377     2.919917354340    67.14355200   233.61308553
 Q    560 378 377     1.569496907061    47.39169225   250.29058065
 Q    523 522 521     3.766485399906   114.07776316   235.88836246
 Q    563 523 522     2.960664757848   137.19716001    97.19343339
 Q    563 523 522     1.586244716688   160.98956892    84.56483336
 Q     50  25  23     3.633830834994    80.74523698    87.53435982
 Q    566  50  25     2.970719204426   143.03396685   131.46908883
 Q    567 566  50     1.606711793751    23.26709052   197.60617382
 Q    349 348 347     3.568981823084    90.62278178   195.24950635
 Q    569 349 348     2.794048119329   130.14930380   150.88641424
 Q    569 349 348     1.574948142831   154.70404045   129.03351405
 Q    205 203  84     3.859901515261   132.57009632   211.88293388
 Q    572 205 203     2.922056824086   125.03136741    14.91776394
 Q    573 572 205     1.557964308376    25.13557935   182.99011718
 Q    388 387 386     6.681431337946   121.59661313   192.71030196
 Q    575 388 387     2.863730164279    21.32691643   354.86840635
 Q    575 388 387     1.545075033689    46.43741079   353.21427478
 Q    487 485 357     3.396253745196    89.78064243    79.98768831
 Q    578 487 485     2.967652297819   162.30185445   331.19910351
 Q    579 578 487     1.647533429408    26.57447342   150.80513351
 Q    421 420 419     3.835259595306   107.76726740   105.36257980
 Q    581 421 420     2.833896216591   172.13173853    85.53580889
 Q    582 581 421     1.578119334594    26.27062006   147.08075895
 Q    198 197 174     4.248060636304   107.16116041     4.65476725
 Q    584 198 197     3.043045890492    87.57445322   243.30676390
 Q    584 198 197     1.636550838171    84.97858807   221.58704418
 Q    564 563 523     4.165378222292   141.41870132    11.73960387
 Q    587 564 563     2.940817043088    67.83039827   198.89381809
 Q    587 564 563     1.578911137342    52.23460979   177.25530360
 Q    131 110  88     4.178132772856   112.81550038   181.33166619
 Q    590 131 110     3.087317479803    65.91304775   165.55498858
 Q    591 590 131     1.644170337875    21.86421479    57.85034052
 Q    268 267 266     3.694644154994   113.88653227   131.10591508
 Q    593 268 267     2.996512220410   153.72107087   328.83852381
 Q    593 268 267     1.620984122343   170.86304793   258.17796565
 Q    472 471 470     3.952555446150    93.22666533   110.67826878
 Q    596 472 471     2.841698254686   161.68832718    78.63963730
 Q    596 472 471     1.550957539883   152.77000955   142.21346818
 Q    236  42  41     4.247682334090    84.38886824   221.94727993
 Q    599 236  42     2.748690947868    84.42370845   139.67633897
 Q    600 599 236     1.551072660131    27.71577799   311.38613267
 Q    478 476 111     3.866695535076   103.70711470   280.59818118
 Q    602 478 476     2.904343696724   134.03172799   167.71552904
 Q    603 602 478     1.587932271387    27.40785131   183.56943312
 Q    442 440 224     4.337322871188    94.50203992   106.57498328
 Q    605 442 440     2.941242021038   148.10517789   162.08447568
 Q    605 442 440     1.595112445448   171.51967391   135.03152252
 Q    558 557 258     4.954543354948   100.76330900   232.71717832
 Q    608 558 557     2.911711710839    62.20135432   195.56363865
 Q    609 608 558     1.580493552795    25.06683439   291.27017650
 Q    169 168 167     6.245280419708    89.46566729   162.49734273
 Q    611 169 168     2.880639411316    19.57356737   151.52967288
 Q    612 611 169     1.530328179180    23.27440167   164.10641328
 Q    612 611 169     5.513371128922   109.88887974   245.53344252
 Q    614 612 611     2.874993343956    48.01691089   146.77255232
 Q    615 614 612     1.559338983034    23.72454220   210.79262361
 Q    300 299 215     4.456229065062   123.45551249   113.77294521
 Q    617 300 299     2.951907073042    85.44401516   183.00133105
 Q    617 300 299     1.611040018478    64.35740595   171.37835310
 Q    336 335 305     4.264965777544   103.00472782    11.68168045
 Q    620 336 335     2.977683150360    79.74865057   126.23338064
 Q    620 336 335     1.600811089546    66.49854812   146.97626676

---------------------
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

-------------------------
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

-------------------------------------
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 final010.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    622
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 (  3.3 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    237068
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    281478
          la=0 lb=0:  62412 shell pairs
          la=1 lb=0:  68208 shell pairs
          la=1 lb=1:  18633 shell pairs
          la=2 lb=0:  35425 shell pairs
          la=2 lb=1:  20098 shell pairs
          la=2 lb=2:   5298 shell pairs
          la=3 lb=0:  13853 shell pairs
          la=3 lb=1:   8105 shell pairs
          la=3 lb=2:   4180 shell pairs
          la=3 lb=3:    856 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5102.543390453104 Eh

SHARK setup successfully completed in   8.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 337.5 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final010.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            ....   5102.5433904531 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.699e-06
Time for diagonalization                   ...    1.044 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.145 sec
Total time needed                          ...    2.225 sec

Time for model grid setup =    2.142 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.961285835
     EX              =   -294.682724117
     EC              =    -11.597253561
     EX+EC           =   -306.279977678
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.3 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                  ...   439059
Total number of batches                      ...     7042
Average number of points per batch           ...       62
Average number of grid points per atom       ...      706
Time for grid setup =    7.379 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                  ...    55904
Total number of batches                      ...     1120
Average number of points per batch           ...       49
Average number of grid points per atom       ...       90
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                  ...   121931
Total number of batches                      ...     2085
Average number of points per batch           ...       58
Average number of grid points per atom       ...      196
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                  ...   260650
Total number of batches                      ...     4256
Average number of points per batch           ...       61
Average number of grid points per atom       ...      419
UseSFitting                                  ... on

Time for X-Grid setup             =   13.048 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.195 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2690.3246640661   0.000000000000 0.66191864  0.00072657  0.4071390 0.7000
  1  -2691.8571155894  -1.532451523253 0.48555724  0.00050894  0.1579030 0.7000
                               ***Turning on DIIS***
  2  -2692.3424862632  -0.485370673851 0.20840064  0.00047790  0.0365426 0.0000
  3  -2693.2215039413  -0.879017678033 0.45578496  0.00042037  0.0955020 0.0000
  4  -2693.3865593480  -0.165055406700 0.11595797  0.00011232  0.0177360 0.0000
  5  -2693.3921407538  -0.005581405787 0.02895865  0.00003108  0.0051084 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  -2693.39250246  -0.0003617033  0.000208  0.000208  0.003723  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2693.39258539  -0.0000829371  0.000080  0.000236  0.007810  0.000030
  8  -2693.39258820  -0.0000028086  0.000089  0.000097  0.001666  0.000007
  9  -2693.39259360  -0.0000053939  0.000020  0.000051  0.003176  0.000007
 10  -2693.39259374  -0.0000001405  0.000015  0.000017  0.000419  0.000001
 11  -2693.39259383  -0.0000000913  0.000004  0.000010  0.000498  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.885233969 Eh
New exchange energy                            =    -59.885292509 Eh
Exchange energy change after final integration =     -0.000058540 Eh
Total energy after final integration           =  -2693.392652438 Eh
Final COS-X integration done in                =    79.538 sec

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

Total Energy       :        -2693.39265244 Eh          -73290.94011 eV

Components:
Nuclear Repulsion  :         5102.54339045 Eh          138847.26451 eV
Electronic Energy  :        -7795.93604289 Eh         -212138.20462 eV
One Electron Energy:       -13992.39050882 Eh         -380752.30282 eV
Two Electron Energy:         6196.45446593 Eh          168614.09819 eV
Max COSX asymmetry :            0.00000827 Eh               0.00023 eV

Virial components:
Potential Energy   :        -5204.55234638 Eh         -141623.06932 eV
Kinetic Energy     :         2511.15969394 Eh           68332.12921 eV
Virial Ratio       :            2.07256924


DFT components:
N(Alpha)           :      169.999863198964 electrons
N(Beta)            :      169.999863198964 electrons
N(Total)           :      339.999726397928 electrons
E(X)               :     -238.538182694273 Eh       
E(C)               :      -13.768136537800 Eh       
E(XC)              :     -252.306319232073 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -7.0257e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.8412e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7599e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4929e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final010.orca.gbw) ****
             **** DENSITY final010.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final010.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final010.orca.gbw) ****
             **** DENSITY final010.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.170864      -521.6657 
   1   2.0000     -19.163624      -521.4687 
   2   2.0000     -19.162078      -521.4266 
   3   2.0000     -19.156058      -521.2628 
   4   2.0000     -19.155372      -521.2442 
   5   2.0000     -19.151749      -521.1456 
   6   2.0000     -19.148735      -521.0636 
   7   2.0000     -19.147284      -521.0241 
   8   2.0000     -19.144733      -520.9547 
   9   2.0000     -19.144711      -520.9541 
  10   2.0000     -19.143644      -520.9250 
  11   2.0000     -19.136597      -520.7333 
  12   2.0000     -19.136596      -520.7332 
  13   2.0000     -19.135455      -520.7022 
  14   2.0000     -19.135321      -520.6986 
  15   2.0000     -19.134115      -520.6657 
  16   2.0000     -19.133229      -520.6416 
  17   2.0000     -19.133070      -520.6373 
  18   2.0000     -19.132920      -520.6332 
  19   2.0000     -19.127568      -520.4876 
  20   2.0000     -19.127313      -520.4806 
  21   2.0000     -19.125727      -520.4375 
  22   2.0000     -19.119871      -520.2781 
  23   2.0000     -19.107658      -519.9458 
  24   2.0000     -19.101106      -519.7675 
  25   2.0000     -19.100817      -519.7596 
  26   2.0000     -19.100393      -519.7481 
  27   2.0000     -19.098457      -519.6954 
  28   2.0000     -19.091897      -519.5169 
  29   2.0000     -19.082206      -519.2532 
  30   2.0000     -19.050831      -518.3995 
  31   2.0000     -10.239807      -278.6393 
  32   2.0000     -10.232276      -278.4344 
  33   2.0000     -10.184302      -277.1289 
  34   2.0000     -10.178867      -276.9811 
  35   2.0000      -1.064338       -28.9621 
  36   2.0000      -1.055749       -28.7284 
  37   2.0000      -1.053168       -28.6582 
  38   2.0000      -1.052779       -28.6476 
  39   2.0000      -1.046807       -28.4851 
  40   2.0000      -1.043065       -28.3832 
  41   2.0000      -1.038977       -28.2720 
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 1370   0.0000       2.784916        75.7814 
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 1372   0.0000       2.791405        75.9580 
 1373   0.0000       2.799921        76.1897 
 1374   0.0000       2.804414        76.3120 
 1375   0.0000       2.815723        76.6197 
 1376   0.0000       2.817029        76.6553 
 1377   0.0000       2.827943        76.9523 
 1378   0.0000       2.834830        77.1397 
 1379   0.0000       2.852895        77.6312 
 1380   0.0000       2.860758        77.8452 
 1381   0.0000       2.869085        78.0718 
 1382   0.0000       2.876137        78.2637 
 1383   0.0000       2.884009        78.4779 
 1384   0.0000       2.892002        78.6954 
 1385   0.0000       2.905179        79.0539 
 1386   0.0000       2.927114        79.6508 
 1387   0.0000       2.941372        80.0388 
 1388   0.0000       2.965473        80.6946 
 1389   0.0000       2.970678        80.8363 
 1390   0.0000       2.973902        80.9240 
 1391   0.0000       2.991913        81.4141 
 1392   0.0000       3.016574        82.0851 
 1393   0.0000       3.036803        82.6356 
 1394   0.0000       3.050166        82.9992 
 1395   0.0000       3.065461        83.4154 
 1396   0.0000       3.080472        83.8239 
 1397   0.0000       3.088651        84.0465 
 1398   0.0000       3.112576        84.6975 
 1399   0.0000       3.125876        85.0594 
 1400   0.0000       3.140960        85.4699 
 1401   0.0000       3.145977        85.6064 
 1402   0.0000       3.166479        86.1643 
 1403   0.0000       3.181897        86.5838 
 1404   0.0000       3.200096        87.0791 
 1405   0.0000       3.222570        87.6906 
 1406   0.0000       3.239312        88.1461 
 1407   0.0000       3.251183        88.4692 
 1408   0.0000       3.252311        88.4999 
 1409   0.0000       3.258845        88.6777 
 1410   0.0000       3.264910        88.8427 
 1411   0.0000       3.266585        88.8883 
 1412   0.0000       3.268313        88.9353 
 1413   0.0000       3.276487        89.1577 
 1414   0.0000       3.280539        89.2680 
 1415   0.0000       3.283502        89.3486 
 1416   0.0000       3.286281        89.4242 
 1417   0.0000       3.290787        89.5469 
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 1419   0.0000       3.303080        89.8814 
 1420   0.0000       3.303747        89.8995 
 1421   0.0000       3.310679        90.0882 
 1422   0.0000       3.313172        90.1560 
 1423   0.0000       3.314808        90.2005 
 1424   0.0000       3.317299        90.2683 
 1425   0.0000       3.322198        90.4016 
 1426   0.0000       3.326331        90.5141 
 1427   0.0000       3.328553        90.5745 
 1428   0.0000       3.332017        90.6688 
 1429   0.0000       3.337113        90.8075 
 1430   0.0000       3.339536        90.8734 
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 1433   0.0000       3.355906        91.3188 
 1434   0.0000       3.358890        91.4000 
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 1437   0.0000       3.366638        91.6109 
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 1446   0.0000       3.396424        92.4214 
 1447   0.0000       3.398633        92.4815 
 1448   0.0000       3.400350        92.5282 
 1449   0.0000       3.404315        92.6361 
 1450   0.0000       3.406947        92.7078 
 1451   0.0000       3.413273        92.8799 
 1452   0.0000       3.416704        92.9732 
 1453   0.0000       3.418031        93.0094 
 1454   0.0000       3.425006        93.1992 
 1455   0.0000       3.428591        93.2967 
 1456   0.0000       3.430476        93.3480 
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 1460   0.0000       3.443802        93.7106 
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 1462   0.0000       3.450697        93.8982 
 1463   0.0000       3.454289        93.9960 
 1464   0.0000       3.455811        94.0374 
 1465   0.0000       3.456353        94.0522 
 1466   0.0000       3.459490        94.1375 
 1467   0.0000       3.460776        94.1725 
 1468   0.0000       3.463858        94.2564 
 1469   0.0000       3.466922        94.3397 
 1470   0.0000       3.469951        94.4222 
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 1479   0.0000       3.491240        95.0015 
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 1482   0.0000       3.501754        95.2876 
 1483   0.0000       3.503133        95.3251 
 1484   0.0000       3.508804        95.4794 
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 1490   0.0000       3.522442        95.8505 
 1491   0.0000       3.525010        95.9204 
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 1493   0.0000       3.530395        96.0669 
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 1495   0.0000       3.536055        96.2209 
 1496   0.0000       3.538274        96.2813 
 1497   0.0000       3.539605        96.3175 
 1498   0.0000       3.543611        96.4266 
 1499   0.0000       3.547864        96.5423 
 1500   0.0000       3.553881        96.7060 
 1501   0.0000       3.555508        96.7503 
 1502   0.0000       3.557027        96.7916 
 1503   0.0000       3.559029        96.8461 
 1504   0.0000       3.563806        96.9761 
 1505   0.0000       3.566131        97.0394 
 1506   0.0000       3.571652        97.1896 
 1507   0.0000       3.577028        97.3359 
 1508   0.0000       3.580278        97.4243 
 1509   0.0000       3.584994        97.5526 
 1510   0.0000       3.592042        97.7444 
 1511   0.0000       3.592732        97.7632 
 1512   0.0000       3.594284        97.8054 
 1513   0.0000       3.597356        97.8890 
 1514   0.0000       3.603234        98.0490 
 1515   0.0000       3.605903        98.1216 
 1516   0.0000       3.607351        98.1610 
 1517   0.0000       3.611926        98.2855 
 1518   0.0000       3.615938        98.3947 
 1519   0.0000       3.618088        98.4532 
 1520   0.0000       3.620051        98.5066 
 1521   0.0000       3.624306        98.6224 
 1522   0.0000       3.625569        98.6567 
 1523   0.0000       3.628396        98.7337 
 1524   0.0000       3.633099        98.8616 
 1525   0.0000       3.636857        98.9639 
 1526   0.0000       3.640791        99.0710 
 1527   0.0000       3.645466        99.1982 
 1528   0.0000       3.646322        99.2215 
 1529   0.0000       3.651771        99.3697 
 1530   0.0000       3.654480        99.4435 
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 1532   0.0000       3.662824        99.6705 
 1533   0.0000       3.666335        99.7660 
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 1537   0.0000       3.676784       100.0504 
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 1540   0.0000       3.686897       100.3256 
 1541   0.0000       3.688296       100.3636 
 1542   0.0000       3.691809       100.4592 
 1543   0.0000       3.693672       100.5099 
 1544   0.0000       3.696112       100.5763 
 1545   0.0000       3.698395       100.6385 
 1546   0.0000       3.700591       100.6982 
 1547   0.0000       3.704720       100.8105 
 1548   0.0000       3.706217       100.8513 
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 1563   0.0000       3.752480       102.1102 
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 1565   0.0000       3.756257       102.2129 
 1566   0.0000       3.757089       102.2356 
 1567   0.0000       3.760490       102.3281 
 1568   0.0000       3.763489       102.4097 
 1569   0.0000       3.764621       102.4405 
 1570   0.0000       3.767155       102.5095 
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 1573   0.0000       3.774509       102.7096 
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 1575   0.0000       3.779099       102.8345 
 1576   0.0000       3.782137       102.9172 
 1577   0.0000       3.785410       103.0062 
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 1579   0.0000       3.791984       103.1851 
 1580   0.0000       3.797463       103.3342 
 1581   0.0000       3.799454       103.3884 
 1582   0.0000       3.802106       103.4606 
 1583   0.0000       3.807169       103.5983 
 1584   0.0000       3.809682       103.6667 
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 1586   0.0000       3.813562       103.7723 
 1587   0.0000       3.816248       103.8454 
 1588   0.0000       3.819675       103.9386 
 1589   0.0000       3.822450       104.0142 
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 1596   0.0000       3.843917       104.5983 
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 1605   0.0000       3.869092       105.2833 
 1606   0.0000       3.871197       105.3406 
 1607   0.0000       3.874934       105.4423 
 1608   0.0000       3.877555       105.5136 
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 1620   0.0000       3.907676       106.3333 
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 1622   0.0000       3.910314       106.4051 
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 1627   0.0000       3.925530       106.8191 
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 1646   0.0000       3.968471       107.9876 
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 1649   0.0000       3.972446       108.0958 
 1650   0.0000       3.972887       108.1077 
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 1652   0.0000       3.980571       108.3168 
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 1656   0.0000       3.987644       108.5093 
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 1663   0.0000       4.002843       108.9229 
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 1705   0.0000       4.091385       111.3322 
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 1709   0.0000       4.102973       111.6476 
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 1711   0.0000       4.106848       111.7530 
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 1737   0.0000       4.166740       113.3828 
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 1746   0.0000       4.190629       114.0328 
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 1749   0.0000       4.200659       114.3058 
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 1752   0.0000       4.207471       114.4911 
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 1756   0.0000       4.215451       114.7083 
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 1761   0.0000       4.231610       115.1480 
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 1763   0.0000       4.235596       115.2564 
 1764   0.0000       4.237044       115.2958 
 1765   0.0000       4.238880       115.3458 
 1766   0.0000       4.244453       115.4974 
 1767   0.0000       4.248020       115.5945 
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 1769   0.0000       4.252003       115.7029 
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 1773   0.0000       4.262525       115.9892 
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 1775   0.0000       4.271147       116.2238 
 1776   0.0000       4.272922       116.2721 
 1777   0.0000       4.274403       116.3124 
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 1782   0.0000       4.291706       116.7833 
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 1785   0.0000       4.298124       116.9579 
 1786   0.0000       4.301905       117.0608 
 1787   0.0000       4.304576       117.1335 
 1788   0.0000       4.310289       117.2889 
 1789   0.0000       4.313354       117.3723 
 1790   0.0000       4.315280       117.4247 
 1791   0.0000       4.316496       117.4578 
 1792   0.0000       4.319994       117.5530 
 1793   0.0000       4.321323       117.5892 
 1794   0.0000       4.323063       117.6365 
 1795   0.0000       4.328474       117.7838 
 1796   0.0000       4.333121       117.9102 
 1797   0.0000       4.334424       117.9457 
 1798   0.0000       4.338527       118.0573 
 1799   0.0000       4.344177       118.2111 
 1800   0.0000       4.346663       118.2787 
 1801   0.0000       4.348006       118.3152 
 1802   0.0000       4.350692       118.3883 
 1803   0.0000       4.355031       118.5064 
 1804   0.0000       4.358081       118.5894 
 1805   0.0000       4.365416       118.7890 
 1806   0.0000       4.368996       118.8864 
 1807   0.0000       4.375987       119.0767 
 1808   0.0000       4.377062       119.1059 
 1809   0.0000       4.377967       119.1305 
 1810   0.0000       4.386909       119.3739 
 1811   0.0000       4.388618       119.4204 
 1812   0.0000       4.392438       119.5243 
 1813   0.0000       4.396922       119.6463 
 1814   0.0000       4.397136       119.6522 
 1815   0.0000       4.401609       119.7739 
 1816   0.0000       4.402467       119.7972 
 1817   0.0000       4.406441       119.9054 
 1818   0.0000       4.411330       120.0384 
 1819   0.0000       4.421924       120.3267 
 1820   0.0000       4.427902       120.4893 
 1821   0.0000       4.429754       120.5397 
 1822   0.0000       4.431513       120.5876 
 1823   0.0000       4.433582       120.6439 
 1824   0.0000       4.437642       120.7544 
 1825   0.0000       4.443815       120.9223 
 1826   0.0000       4.444281       120.9350 
 1827   0.0000       4.449925       121.0886 
 1828   0.0000       4.454014       121.1999 
 1829   0.0000       4.459434       121.3474 
 1830   0.0000       4.462768       121.4381 
 1831   0.0000       4.466755       121.5466 
 1832   0.0000       4.473978       121.7431 
 1833   0.0000       4.478225       121.8587 
 1834   0.0000       4.480049       121.9083 
 1835   0.0000       4.492265       122.2407 
 1836   0.0000       4.498234       122.4032 
 1837   0.0000       4.506378       122.6248 
 1838   0.0000       4.507396       122.6525 
 1839   0.0000       4.514541       122.8469 
 1840   0.0000       4.518627       122.9581 
 1841   0.0000       4.526576       123.1744 
 1842   0.0000       4.527981       123.2126 
 1843   0.0000       4.532792       123.3435 
 1844   0.0000       4.538956       123.5113 
 1845   0.0000       4.539917       123.5374 
 1846   0.0000       4.543211       123.6271 
 1847   0.0000       4.552796       123.8879 
 1848   0.0000       4.555613       123.9645 
 1849   0.0000       4.562063       124.1400 
 1850   0.0000       4.568794       124.3232 
 1851   0.0000       4.570439       124.3680 
 1852   0.0000       4.577004       124.5466 
 1853   0.0000       4.585544       124.7790 
 1854   0.0000       4.587275       124.8261 
 1855   0.0000       4.596510       125.0774 
 1856   0.0000       4.599435       125.1570 
 1857   0.0000       4.605133       125.3120 
 1858   0.0000       4.612014       125.4993 
 1859   0.0000       4.615536       125.5951 
 1860   0.0000       4.622348       125.7805 
 1861   0.0000       4.630480       126.0018 
 1862   0.0000       4.635440       126.1367 
 1863   0.0000       4.639053       126.2350 
 1864   0.0000       4.644937       126.3952 
 1865   0.0000       4.651817       126.5824 
 1866   0.0000       4.659780       126.7991 
 1867   0.0000       4.663240       126.8932 
 1868   0.0000       4.665675       126.9595 
 1869   0.0000       4.667627       127.0126 
 1870   0.0000       4.671306       127.1127 
 1871   0.0000       4.679584       127.3380 
 1872   0.0000       4.681127       127.3799 
 1873   0.0000       4.683832       127.4536 
 1874   0.0000       4.690883       127.6454 
 1875   0.0000       4.694038       127.7313 
 1876   0.0000       4.701114       127.9238 
 1877   0.0000       4.704426       128.0139 
 1878   0.0000       4.707849       128.1071 
 1879   0.0000       4.710337       128.1748 
 1880   0.0000       4.711418       128.2042 
 1881   0.0000       4.714059       128.2761 
 1882   0.0000       4.719319       128.4192 
 1883   0.0000       4.721584       128.4808 
 1884   0.0000       4.722522       128.5064 
 1885   0.0000       4.728171       128.6601 
 1886   0.0000       4.730475       128.7228 
 1887   0.0000       4.732265       128.7715 
 1888   0.0000       4.738167       128.9321 
 1889   0.0000       4.740782       129.0032 
 1890   0.0000       4.744854       129.1140 
 1891   0.0000       4.747707       129.1917 
 1892   0.0000       4.751601       129.2976 
 1893   0.0000       4.752209       129.3142 
 1894   0.0000       4.755897       129.4145 
 1895   0.0000       4.758861       129.4952 
 1896   0.0000       4.759328       129.5079 
 1897   0.0000       4.761303       129.5616 
 1898   0.0000       4.764333       129.6441 
 1899   0.0000       4.766638       129.7068 
 1900   0.0000       4.769202       129.7766 
 1901   0.0000       4.774513       129.9211 
 1902   0.0000       4.778247       130.0227 
 1903   0.0000       4.781707       130.1169 
 1904   0.0000       4.783757       130.1727 
 1905   0.0000       4.784392       130.1899 
 1906   0.0000       4.786951       130.2596 
 1907   0.0000       4.788326       130.2970 
 1908   0.0000       4.790674       130.3609 
 1909   0.0000       4.794447       130.4635 
 1910   0.0000       4.797022       130.5336 
 1911   0.0000       4.802050       130.6704 
 1912   0.0000       4.803619       130.7131 
 1913   0.0000       4.805483       130.7639 
 1914   0.0000       4.806748       130.7983 
 1915   0.0000       4.810337       130.8959 
 1916   0.0000       4.814310       131.0040 
 1917   0.0000       4.817301       131.0854 
 1918   0.0000       4.819054       131.1331 
 1919   0.0000       4.822142       131.2172 
 1920   0.0000       4.825649       131.3126 
 1921   0.0000       4.827625       131.3663 
 1922   0.0000       4.832581       131.5012 
 1923   0.0000       4.833097       131.5153 
 1924   0.0000       4.835950       131.5929 
 1925   0.0000       4.839449       131.6881 
 1926   0.0000       4.842044       131.7587 
 1927   0.0000       4.846987       131.8932 
 1928   0.0000       4.849112       131.9510 
 1929   0.0000       4.852782       132.0509 
 1930   0.0000       4.854259       132.0911 
 1931   0.0000       4.857088       132.1681 
 1932   0.0000       4.859791       132.2416 
 1933   0.0000       4.860121       132.2506 
 1934   0.0000       4.864190       132.3613 
 1935   0.0000       4.866781       132.4318 
 1936   0.0000       4.872845       132.5968 
 1937   0.0000       4.873119       132.6043 
 1938   0.0000       4.874880       132.6522 
 1939   0.0000       4.880005       132.7917 
 1940   0.0000       4.883052       132.8746 
 1941   0.0000       4.883878       132.8971 
 1942   0.0000       4.887573       132.9976 
 1943   0.0000       4.891952       133.1168 
 1944   0.0000       4.896815       133.2491 
 1945   0.0000       4.901641       133.3804 
 1946   0.0000       4.906580       133.5148 
 1947   0.0000       4.908321       133.5622 
 1948   0.0000       4.915591       133.7600 
 1949   0.0000       4.919043       133.8540 
 1950   0.0000       4.919453       133.8651 
 1951   0.0000       4.923915       133.9865 
 1952   0.0000       4.925771       134.0371 
 1953   0.0000       4.927576       134.0862 
 1954   0.0000       4.932846       134.2296 
 1955   0.0000       4.934826       134.2834 
 1956   0.0000       4.942544       134.4935 
 1957   0.0000       4.944599       134.5494 
 1958   0.0000       4.947611       134.6313 
 1959   0.0000       4.949083       134.6714 
 1960   0.0000       4.952480       134.7638 
 1961   0.0000       4.954872       134.8289 
 1962   0.0000       4.959677       134.9597 
 1963   0.0000       4.961825       135.0181 
 1964   0.0000       4.967379       135.1693 
 1965   0.0000       4.968652       135.2039 
 1966   0.0000       4.971062       135.2695 
 1967   0.0000       4.972648       135.3126 
 1968   0.0000       4.976140       135.4077 
 1969   0.0000       4.976347       135.4133 
 1970   0.0000       4.980233       135.5190 
 1971   0.0000       4.983986       135.6212 
 1972   0.0000       4.989214       135.7634 
 1973   0.0000       4.995936       135.9463 
 1974   0.0000       4.999490       136.0430 
 1975   0.0000       5.003312       136.1471 
 1976   0.0000       5.007903       136.2720 
 1977   0.0000       5.009314       136.3104 
 1978   0.0000       5.013347       136.4201 
 1979   0.0000       5.017684       136.5381 
 1980   0.0000       5.018632       136.5639 
 1981   0.0000       5.025212       136.7430 
 1982   0.0000       5.027875       136.8154 
 1983   0.0000       5.030884       136.8973 
 1984   0.0000       5.032987       136.9545 
 1985   0.0000       5.035781       137.0306 
 1986   0.0000       5.041117       137.1758 
 1987   0.0000       5.045146       137.2854 
 1988   0.0000       5.052739       137.4920 
 1989   0.0000       5.058076       137.6372 
 1990   0.0000       5.061837       137.7396 
 1991   0.0000       5.066832       137.8755 
 1992   0.0000       5.069571       137.9501 
 1993   0.0000       5.075101       138.1005 
 1994   0.0000       5.077846       138.1752 
 1995   0.0000       5.085036       138.3709 
 1996   0.0000       5.090238       138.5124 
 1997   0.0000       5.099615       138.7676 
 1998   0.0000       5.101120       138.8085 
 1999   0.0000       5.104025       138.8876 
 2000   0.0000       5.106487       138.9546 
 2001   0.0000       5.110141       139.0540 
 2002   0.0000       5.113296       139.1399 
 2003   0.0000       5.115026       139.1869 
 2004   0.0000       5.121957       139.3755 
 2005   0.0000       5.127064       139.5145 
 2006   0.0000       5.133035       139.6770 
 2007   0.0000       5.137518       139.7990 
 2008   0.0000       5.146067       140.0316 
 2009   0.0000       5.150668       140.1568 
 2010   0.0000       5.157198       140.3345 
 2011   0.0000       5.158781       140.3776 
 2012   0.0000       5.162272       140.4726 
 2013   0.0000       5.163728       140.5122 
 2014   0.0000       5.167833       140.6239 
 2015   0.0000       5.173426       140.7761 
 2016   0.0000       5.184642       141.0813 
 2017   0.0000       5.188685       141.1913 
 2018   0.0000       5.190430       141.2388 
 2019   0.0000       5.194584       141.3518 
 2020   0.0000       5.200491       141.5126 
 2021   0.0000       5.208005       141.7170 
 2022   0.0000       5.212491       141.8391 
 2023   0.0000       5.216467       141.9473 
 2024   0.0000       5.221504       142.0843 
 2025   0.0000       5.222754       142.1184 
 2026   0.0000       5.225598       142.1957 
 2027   0.0000       5.230970       142.3419 
 2028   0.0000       5.243704       142.6884 
 2029   0.0000       5.250893       142.8841 
 2030   0.0000       5.251778       142.9081 
 2031   0.0000       5.259432       143.1164 
 2032   0.0000       5.262180       143.1912 
 2033   0.0000       5.265725       143.2877 
 2034   0.0000       5.270600       143.4203 
 2035   0.0000       5.284319       143.7936 
 2036   0.0000       5.287162       143.8710 
 2037   0.0000       5.294603       144.0735 
 2038   0.0000       5.296538       144.1261 
 2039   0.0000       5.307559       144.4260 
 2040   0.0000       5.312124       144.5502 
 2041   0.0000       5.321527       144.8061 
 2042   0.0000       5.325714       144.9200 
 2043   0.0000       5.332234       145.0975 
 2044   0.0000       5.335716       145.1922 
 2045   0.0000       5.347776       145.5204 
 2046   0.0000       5.350961       145.6071 
 2047   0.0000       5.356369       145.7542 
 2048   0.0000       5.364210       145.9676 
 2049   0.0000       5.369891       146.1222 
 2050   0.0000       5.378156       146.3471 
 2051   0.0000       5.381909       146.4492 
 2052   0.0000       5.391383       146.7070 
 2053   0.0000       5.397466       146.8725 
 2054   0.0000       5.403818       147.0454 
 2055   0.0000       5.410237       147.2200 
 2056   0.0000       5.411976       147.2674 
 2057   0.0000       5.420357       147.4954 
 2058   0.0000       5.422015       147.5405 
 2059   0.0000       5.433096       147.8421 
 2060   0.0000       5.434443       147.8787 
 2061   0.0000       5.440768       148.0508 
 2062   0.0000       5.450363       148.3119 
 2063   0.0000       5.455309       148.4465 
 2064   0.0000       5.461805       148.6233 
 2065   0.0000       5.463239       148.6623 
 2066   0.0000       5.482771       149.1938 
 2067   0.0000       5.488196       149.3414 
 2068   0.0000       5.507168       149.8577 
 2069   0.0000       5.511155       149.9662 
 2070   0.0000       5.517295       150.1332 
 2071   0.0000       5.525258       150.3499 
 2072   0.0000       5.537749       150.6898 
 2073   0.0000       5.546191       150.9195 
 2074   0.0000       5.578451       151.7974 
 2075   0.0000       5.590796       152.1333 
 2076   0.0000       5.596042       152.2760 
 2077   0.0000       5.609085       152.6310 
 2078   0.0000       5.617160       152.8507 
 2079   0.0000       5.641320       153.5081 
 2080   0.0000       5.661373       154.0538 
 2081   0.0000       5.666468       154.1924 
 2082   0.0000       5.675201       154.4301 
 2083   0.0000       5.690968       154.8591 
 2084   0.0000       5.698891       155.0747 
 2085   0.0000       5.704240       155.2203 
 2086   0.0000       5.720079       155.6513 
 2087   0.0000       5.725904       155.8098 
 2088   0.0000       5.737021       156.1123 
 2089   0.0000       5.739209       156.1718 
 2090   0.0000       5.746376       156.3668 
 2091   0.0000       5.750103       156.4682 
 2092   0.0000       5.755267       156.6088 
 2093   0.0000       5.757982       156.6827 
 2094   0.0000       5.769126       156.9859 
 2095   0.0000       5.776520       157.1871 
 2096   0.0000       5.783394       157.3742 
 2097   0.0000       5.793700       157.6546 
 2098   0.0000       5.802858       157.9038 
 2099   0.0000       5.817527       158.3029 
 2100   0.0000       5.820936       158.3957 
 2101   0.0000       5.829021       158.6157 
 2102   0.0000       5.837489       158.8462 
 2103   0.0000       5.842504       158.9826 
 2104   0.0000       5.868371       159.6865 
 2105   0.0000       5.881042       160.0313 
 2106   0.0000       5.889492       160.2612 
 2107   0.0000       5.897888       160.4897 
 2108   0.0000       5.902294       160.6096 
 2109   0.0000       5.910987       160.8461 
 2110   0.0000       5.916581       160.9983 
 2111   0.0000       5.934477       161.4853 
 2112   0.0000       5.936887       161.5509 
 2113   0.0000       5.941009       161.6631 
 2114   0.0000       5.946534       161.8134 
 2115   0.0000       5.963360       162.2713 
 2116   0.0000       5.969548       162.4397 
 2117   0.0000       5.985477       162.8731 
 2118   0.0000       5.996594       163.1756 
 2119   0.0000       6.003494       163.3634 
 2120   0.0000       6.005273       163.4118 
 2121   0.0000       6.008310       163.4944 
 2122   0.0000       6.013620       163.6389 
 2123   0.0000       6.021160       163.8441 
 2124   0.0000       6.028261       164.0373 
 2125   0.0000       6.028660       164.0482 
 2126   0.0000       6.037113       164.2782 
 2127   0.0000       6.039801       164.3513 
 2128   0.0000       6.041189       164.3891 
 2129   0.0000       6.047770       164.5682 
 2130   0.0000       6.048740       164.5946 
 2131   0.0000       6.054893       164.7620 
 2132   0.0000       6.057223       164.8254 
 2133   0.0000       6.062853       164.9786 
 2134   0.0000       6.063637       165.0000 
 2135   0.0000       6.064730       165.0297 
 2136   0.0000       6.068233       165.1250 
 2137   0.0000       6.078699       165.4098 
 2138   0.0000       6.079603       165.4344 
 2139   0.0000       6.082774       165.5207 
 2140   0.0000       6.084155       165.5583 
 2141   0.0000       6.088032       165.6638 
 2142   0.0000       6.089978       165.7167 
 2143   0.0000       6.093431       165.8107 
 2144   0.0000       6.097340       165.9171 
 2145   0.0000       6.100893       166.0137 
 2146   0.0000       6.103111       166.0741 
 2147   0.0000       6.104146       166.1023 
 2148   0.0000       6.107138       166.1837 
 2149   0.0000       6.113348       166.3527 
 2150   0.0000       6.116652       166.4426 
 2151   0.0000       6.118779       166.5004 
 2152   0.0000       6.125139       166.6735 
 2153   0.0000       6.128192       166.7566 
 2154   0.0000       6.137308       167.0046 
 2155   0.0000       6.144053       167.1882 
 2156   0.0000       6.145675       167.2323 
 2157   0.0000       6.150651       167.3677 
 2158   0.0000       6.157083       167.5428 
 2159   0.0000       6.162193       167.6818 
 2160   0.0000       6.166089       167.7878 
 2161   0.0000       6.173930       168.0012 
 2162   0.0000       6.179317       168.1478 
 2163   0.0000       6.184371       168.2853 
 2164   0.0000       6.192622       168.5098 
 2165   0.0000       6.198139       168.6599 
 2166   0.0000       6.205079       168.8488 
 2167   0.0000       6.205629       168.8637 
 2168   0.0000       6.220332       169.2638 
 2169   0.0000       6.224772       169.3846 
 2170   0.0000       6.239260       169.7789 
 2171   0.0000       6.241746       169.8466 
 2172   0.0000       6.244564       169.9232 
 2173   0.0000       6.252140       170.1294 
 2174   0.0000       6.260741       170.3634 
 2175   0.0000       6.264196       170.4574 
 2176   0.0000       6.269780       170.6094 
 2177   0.0000       6.277043       170.8070 
 2178   0.0000       6.283456       170.9815 
 2179   0.0000       6.285511       171.0374 
 2180   0.0000       6.295332       171.3047 
 2181   0.0000       6.298989       171.4042 
 2182   0.0000       6.312479       171.7713 
 2183   0.0000       6.321119       172.0064 
 2184   0.0000       6.331028       172.2760 
 2185   0.0000       6.334425       172.3685 
 2186   0.0000       6.347136       172.7143 
 2187   0.0000       6.352949       172.8725 
 2188   0.0000       6.354926       172.9263 
 2189   0.0000       6.357383       172.9932 
 2190   0.0000       6.361967       173.1179 
 2191   0.0000       6.369033       173.3102 
 2192   0.0000       6.371390       173.3743 
 2193   0.0000       6.374976       173.4719 
 2194   0.0000       6.384868       173.7411 
 2195   0.0000       6.394942       174.0152 
 2196   0.0000       6.397760       174.0919 
 2197   0.0000       6.411439       174.4641 
 2198   0.0000       6.417104       174.6183 
 2199   0.0000       6.420481       174.7102 
 2200   0.0000       6.428415       174.9261 
 2201   0.0000       6.435969       175.1316 
 2202   0.0000       6.437467       175.1724 
 2203   0.0000       6.451115       175.5438 
 2204   0.0000       6.452720       175.5874 
 2205   0.0000       6.473202       176.1448 
 2206   0.0000       6.474074       176.1685 
 2207   0.0000       6.484021       176.4392 
 2208   0.0000       6.489067       176.5765 
 2209   0.0000       6.492411       176.6675 
 2210   0.0000       6.501771       176.9222 
 2211   0.0000       6.502155       176.9326 
 2212   0.0000       6.511203       177.1788 
 2213   0.0000       6.519333       177.4001 
 2214   0.0000       6.520802       177.4400 
 2215   0.0000       6.522540       177.4873 
 2216   0.0000       6.526828       177.6040 
 2217   0.0000       6.530348       177.6998 
 2218   0.0000       6.540549       177.9774 
 2219   0.0000       6.544898       178.0957 
 2220   0.0000       6.548224       178.1862 
 2221   0.0000       6.559080       178.4816 
 2222   0.0000       6.571304       178.8143 
 2223   0.0000       6.580844       179.0739 
 2224   0.0000       6.582681       179.1239 
 2225   0.0000       6.589921       179.3209 
 2226   0.0000       6.594885       179.4560 
 2227   0.0000       6.598314       179.5493 
 2228   0.0000       6.600379       179.6054 
 2229   0.0000       6.601450       179.6346 
 2230   0.0000       6.603056       179.6783 
 2231   0.0000       6.607385       179.7961 
 2232   0.0000       6.607897       179.8100 
 2233   0.0000       6.611859       179.9178 
 2234   0.0000       6.613796       179.9705 
 2235   0.0000       6.616424       180.0421 
 2236   0.0000       6.618111       180.0880 
 2237   0.0000       6.620086       180.1417 
 2238   0.0000       6.621069       180.1684 
 2239   0.0000       6.622587       180.2097 
 2240   0.0000       6.624364       180.2581 
 2241   0.0000       6.627216       180.3357 
 2242   0.0000       6.627877       180.3537 
 2243   0.0000       6.629659       180.4022 
 2244   0.0000       6.630622       180.4284 
 2245   0.0000       6.632200       180.4713 
 2246   0.0000       6.634982       180.5470 
 2247   0.0000       6.638525       180.6434 
 2248   0.0000       6.639745       180.6766 
 2249   0.0000       6.641747       180.7311 
 2250   0.0000       6.642581       180.7538 
 2251   0.0000       6.644708       180.8117 
 2252   0.0000       6.646309       180.8553 
 2253   0.0000       6.648753       180.9218 
 2254   0.0000       6.652441       181.0221 
 2255   0.0000       6.653523       181.0516 
 2256   0.0000       6.654060       181.0662 
 2257   0.0000       6.656922       181.1441 
 2258   0.0000       6.657929       181.1715 
 2259   0.0000       6.660750       181.2482 
 2260   0.0000       6.661336       181.2642 
 2261   0.0000       6.661458       181.2675 
 2262   0.0000       6.664323       181.3454 
 2263   0.0000       6.669756       181.4933 
 2264   0.0000       6.671042       181.5283 
 2265   0.0000       6.676077       181.6653 
 2266   0.0000       6.677809       181.7124 
 2267   0.0000       6.678219       181.7236 
 2268   0.0000       6.678987       181.7445 
 2269   0.0000       6.682822       181.8488 
 2270   0.0000       6.683332       181.8627 
 2271   0.0000       6.685787       181.9295 
 2272   0.0000       6.689113       182.0200 
 2273   0.0000       6.690514       182.0581 
 2274   0.0000       6.691510       182.0852 
 2275   0.0000       6.694224       182.1591 
 2276   0.0000       6.697696       182.2536 
 2277   0.0000       6.701071       182.3454 
 2278   0.0000       6.702428       182.3823 
 2279   0.0000       6.704879       182.4490 
 2280   0.0000       6.706914       182.5044 
 2281   0.0000       6.707684       182.5254 
 2282   0.0000       6.709107       182.5641 
 2283   0.0000       6.709871       182.5849 
 2284   0.0000       6.713385       182.6805 
 2285   0.0000       6.714182       182.7022 
 2286   0.0000       6.715449       182.7367 
 2287   0.0000       6.719534       182.8478 
 2288   0.0000       6.722635       182.9322 
 2289   0.0000       6.723380       182.9525 
 2290   0.0000       6.726743       183.0440 
 2291   0.0000       6.727792       183.0725 
 2292   0.0000       6.730083       183.1349 
 2293   0.0000       6.731834       183.1825 
 2294   0.0000       6.733997       183.2414 
 2295   0.0000       6.734721       183.2611 
 2296   0.0000       6.736957       183.3219 
 2297   0.0000       6.739893       183.4018 
 2298   0.0000       6.741125       183.4353 
 2299   0.0000       6.742323       183.4679 
 2300   0.0000       6.744689       183.5323 
 2301   0.0000       6.747065       183.5970 
 2302   0.0000       6.749540       183.6643 
 2303   0.0000       6.751567       183.7195 
 2304   0.0000       6.751810       183.7261 
 2305   0.0000       6.753046       183.7597 
 2306   0.0000       6.754180       183.7906 
 2307   0.0000       6.755702       183.8320 
 2308   0.0000       6.757844       183.8903 
 2309   0.0000       6.758680       183.9130 
 2310   0.0000       6.761320       183.9849 
 2311   0.0000       6.762361       184.0132 
 2312   0.0000       6.766145       184.1162 
 2313   0.0000       6.767465       184.1521 
 2314   0.0000       6.771562       184.2636 
 2315   0.0000       6.772500       184.2891 
 2316   0.0000       6.776611       184.4010 
 2317   0.0000       6.777317       184.4202 
 2318   0.0000       6.778906       184.4634 
 2319   0.0000       6.781878       184.5443 
 2320   0.0000       6.785353       184.6389 
 2321   0.0000       6.787512       184.6976 
 2322   0.0000       6.791653       184.8103 
 2323   0.0000       6.793892       184.8712 
 2324   0.0000       6.796485       184.9417 
 2325   0.0000       6.802725       185.1116 
 2326   0.0000       6.804352       185.1558 
 2327   0.0000       6.807658       185.2458 
 2328   0.0000       6.808530       185.2695 
 2329   0.0000       6.812696       185.3829 
 2330   0.0000       6.813599       185.4075 
 2331   0.0000       6.814780       185.4396 
 2332   0.0000       6.817061       185.5017 
 2333   0.0000       6.819655       185.5723 
 2334   0.0000       6.822193       185.6413 
 2335   0.0000       6.824011       185.6908 
 2336   0.0000       6.826110       185.7479 
 2337   0.0000       6.826661       185.7629 
 2338   0.0000       6.828841       185.8222 
 2339   0.0000       6.831335       185.8901 
 2340   0.0000       6.833060       185.9370 
 2341   0.0000       6.835213       185.9956 
 2342   0.0000       6.836774       186.0381 
 2343   0.0000       6.840767       186.1467 
 2344   0.0000       6.841680       186.1716 
 2345   0.0000       6.844365       186.2446 
 2346   0.0000       6.851478       186.4382 
 2347   0.0000       6.853248       186.4864 
 2348   0.0000       6.854132       186.5104 
 2349   0.0000       6.857326       186.5973 
 2350   0.0000       6.859180       186.6478 
 2351   0.0000       6.862891       186.7488 
 2352   0.0000       6.864154       186.7831 
 2353   0.0000       6.864561       186.7942 
 2354   0.0000       6.867942       186.8862 
 2355   0.0000       6.869056       186.9165 
 2356   0.0000       6.872819       187.0189 
 2357   0.0000       6.876462       187.1181 
 2358   0.0000       6.879236       187.1935 
 2359   0.0000       6.880797       187.2360 
 2360   0.0000       6.884105       187.3260 
 2361   0.0000       6.885039       187.3514 
 2362   0.0000       6.886891       187.4018 
 2363   0.0000       6.890471       187.4992 
 2364   0.0000       6.891937       187.5391 
 2365   0.0000       6.900292       187.7665 
 2366   0.0000       6.904920       187.8924 
 2367   0.0000       6.906805       187.9437 
 2368   0.0000       6.909514       188.0174 
 2369   0.0000       6.911656       188.0757 
 2370   0.0000       6.915188       188.1718 
 2371   0.0000       6.919418       188.2869 
 2372   0.0000       6.924028       188.4124 
 2373   0.0000       6.925048       188.4401 
 2374   0.0000       6.929979       188.5743 
 2375   0.0000       6.932068       188.6312 
 2376   0.0000       6.934569       188.6992 
 2377   0.0000       6.939651       188.8375 
 2378   0.0000       6.941956       188.9002 
 2379   0.0000       6.946309       189.0187 
 2380   0.0000       6.949230       189.0982 
 2381   0.0000       6.956877       189.3063 
 2382   0.0000       6.961811       189.4405 
 2383   0.0000       6.963463       189.4855 
 2384   0.0000       6.970017       189.6638 
 2385   0.0000       6.975777       189.8205 
 2386   0.0000       6.979858       189.9316 
 2387   0.0000       6.984345       190.0537 
 2388   0.0000       6.985967       190.0978 
 2389   0.0000       6.988666       190.1713 
 2390   0.0000       6.990698       190.2266 
 2391   0.0000       6.995575       190.3593 
 2392   0.0000       7.005090       190.6182 
 2393   0.0000       7.008187       190.7025 
 2394   0.0000       7.019772       191.0177 
 2395   0.0000       7.023315       191.1141 
 2396   0.0000       7.027929       191.2397 
 2397   0.0000       7.031502       191.3369 
 2398   0.0000       7.036553       191.4744 
 2399   0.0000       7.037291       191.4944 
 2400   0.0000       7.040852       191.5913 
 2401   0.0000       7.046850       191.7545 
 2402   0.0000       7.047796       191.7803 
 2403   0.0000       7.053610       191.9385 
 2404   0.0000       7.068967       192.3564 
 2405   0.0000       7.070347       192.3939 
 2406   0.0000       7.076841       192.5706 
 2407   0.0000       7.082979       192.7377 
 2408   0.0000       7.084924       192.7906 
 2409   0.0000       7.098235       193.1528 
 2410   0.0000       7.102995       193.2823 
 2411   0.0000       7.117104       193.6662 
 2412   0.0000       7.119102       193.7206 
 2413   0.0000       7.130474       194.0301 
 2414   0.0000       7.151783       194.6099 
 2415   0.0000       7.165288       194.9774 
 2416   0.0000       7.179786       195.3719 
 2417   0.0000       7.189725       195.6424 
 2418   0.0000       7.207495       196.1259 
 2419   0.0000       7.212006       196.2487 
 2420   0.0000       7.220011       196.4665 
 2421   0.0000       7.221840       196.5163 
 2422   0.0000       7.227150       196.6608 
 2423   0.0000       7.233806       196.8419 
 2424   0.0000       7.234081       196.8493 
 2425   0.0000       7.236948       196.9274 
 2426   0.0000       7.242872       197.0886 
 2427   0.0000       7.244284       197.1270 
 2428   0.0000       7.252834       197.3596 
 2429   0.0000       7.267697       197.7641 
 2430   0.0000       7.272121       197.8845 
 2431   0.0000       7.277481       198.0303 
 2432   0.0000       7.282049       198.1546 
 2433   0.0000       7.285627       198.2520 
 2434   0.0000       7.293494       198.4661 
 2435   0.0000       7.306081       198.8086 
 2436   0.0000       7.317679       199.1242 
 2437   0.0000       7.324247       199.3029 
 2438   0.0000       7.324916       199.3211 
 2439   0.0000       7.332848       199.5369 
 2440   0.0000       7.333456       199.5535 
 2441   0.0000       7.335705       199.6147 
 2442   0.0000       7.340566       199.7470 
 2443   0.0000       7.348720       199.9688 
 2444   0.0000       7.351874       200.0547 
 2445   0.0000       7.356589       200.1830 
 2446   0.0000       7.357108       200.1971 
 2447   0.0000       7.361565       200.3184 
 2448   0.0000       7.369432       200.5324 
 2449   0.0000       7.373492       200.6429 
 2450   0.0000       7.376977       200.7378 
 2451   0.0000       7.379527       200.8071 
 2452   0.0000       7.388291       201.0456 
 2453   0.0000       7.390337       201.1013 
 2454   0.0000       7.393965       201.2000 
 2455   0.0000       7.395335       201.2373 
 2456   0.0000       7.400122       201.3675 
 2457   0.0000       7.408120       201.5852 
 2458   0.0000       7.414052       201.7466 
 2459   0.0000       7.419108       201.8842 
 2460   0.0000       7.435790       202.3381 
 2461   0.0000       7.439839       202.4483 
 2462   0.0000       7.442452       202.5194 
 2463   0.0000       7.446960       202.6421 
 2464   0.0000       7.450812       202.7469 
 2465   0.0000       7.459691       202.9885 
 2466   0.0000       7.461996       203.0512 
 2467   0.0000       7.462364       203.0612 
 2468   0.0000       7.465366       203.1429 
 2469   0.0000       7.469158       203.2461 
 2470   0.0000       7.472974       203.3500 
 2471   0.0000       7.478029       203.4875 
 2472   0.0000       7.481828       203.5909 
 2473   0.0000       7.482179       203.6004 
 2474   0.0000       7.487979       203.7583 
 2475   0.0000       7.500814       204.1075 
 2476   0.0000       7.502850       204.1629 
 2477   0.0000       7.505818       204.2437 
 2478   0.0000       7.517418       204.5593 
 2479   0.0000       7.532235       204.9625 
 2480   0.0000       7.548232       205.3978 
 2481   0.0000       7.550392       205.4566 
 2482   0.0000       7.556983       205.6359 
 2483   0.0000       7.560399       205.7289 
 2484   0.0000       7.573165       206.0763 
 2485   0.0000       7.576753       206.1739 
 2486   0.0000       7.588982       206.5067 
 2487   0.0000       7.594621       206.6601 
 2488   0.0000       7.603699       206.9072 
 2489   0.0000       7.606290       206.9777 
 2490   0.0000       7.632599       207.6936 
 2491   0.0000       7.640629       207.9121 
 2492   0.0000       7.645143       208.0349 
 2493   0.0000       7.676455       208.8870 
 2494   0.0000       7.690317       209.2642 
 2495   0.0000       7.741828       210.6658 
 2496   0.0000       7.986743       217.3303 
 2497   0.0000       8.015484       218.1124 
 2498   0.0000       8.047033       218.9709 
 2499   0.0000       8.061126       219.3544 
 2500   0.0000       8.062527       219.3925 
 2501   0.0000       8.103659       220.5118 
 2502   0.0000       8.145384       221.6472 
 2503   0.0000       8.147783       221.7124 
 2504   0.0000       8.162827       222.1218 
 2505   0.0000       8.178469       222.5475 
 2506   0.0000       8.188824       222.8292 
 2507   0.0000       8.195475       223.0102 
 2508   0.0000       8.200000       223.1334 
 2509   0.0000       8.234759       224.0792 
 2510   0.0000       8.235396       224.0965 
 2511   0.0000       8.244652       224.3484 
 2512   0.0000       8.266327       224.9382 
 2513   0.0000       8.275553       225.1892 
 2514   0.0000       8.281561       225.3527 
 2515   0.0000       8.284325       225.4279 
 2516   0.0000       8.290489       225.5957 
 2517   0.0000       8.302431       225.9206 
 2518   0.0000       8.305160       225.9949 
 2519   0.0000       8.310425       226.1382 
 2520   0.0000       8.317658       226.3350 
 2521   0.0000       8.320651       226.4164 
 2522   0.0000       8.353939       227.3222 
 2523   0.0000       8.396401       228.4777 
 2524   0.0000       8.406656       228.7567 
 2525   0.0000       8.412164       228.9066 
 2526   0.0000       8.453551       230.0328 
 2527   0.0000      12.721976       346.1826 
 2528   0.0000      12.997452       353.6786 
 2529   0.0000      13.020863       354.3157 
 2530   0.0000      13.127728       357.2236 
 2531   0.0000      13.158822       358.0697 
 2532   0.0000      13.205921       359.3514 
 2533   0.0000      13.294790       361.7696 
 2534   0.0000      13.405453       364.7809 
 2535   0.0000      13.543421       368.5352 
 2536   0.0000      13.595898       369.9632 
 2537   0.0000      13.632300       370.9537 
 2538   0.0000      13.758714       374.3937 
 2539   0.0000      13.823217       376.1489 
 2540   0.0000      13.904802       378.3689 
 2541   0.0000      13.959411       379.8549 
 2542   0.0000      14.021531       381.5452 
 2543   0.0000      14.050097       382.3226 
 2544   0.0000      14.155430       385.1888 
 2545   0.0000      14.178748       385.8233 
 2546   0.0000      14.247165       387.6851 
 2547   0.0000      14.260153       388.0385 
 2548   0.0000      14.296812       389.0360 
 2549   0.0000      14.391582       391.6148 
 2550   0.0000      14.426878       392.5753 
 2551   0.0000      14.487963       394.2375 
 2552   0.0000      14.517766       395.0485 
 2553   0.0000      14.589820       397.0092 
 2554   0.0000      14.620670       397.8487 
 2555   0.0000      14.832760       403.6199 
 2556   0.0000      15.037338       409.1868 
 2557   0.0000      15.059415       409.7875 
 2558   0.0000      15.328025       417.0968 
 2559   0.0000      15.860849       431.5956 
 2560   0.0000      16.562170       450.6796 
 2561   0.0000      16.678283       453.8391 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.241789
   1 H :    0.152814
   2 H :    0.199911
   3 C :   -0.212572
   4 H :    0.194389
   5 H :    0.144616
   6 C :   -0.183476
   7 H :    0.156425
   8 H :    0.160464
   9 C :   -0.290719
  10 H :    0.166369
  11 H :    0.183085
  12 O :   -0.527083
  13 H :    0.327468
  14 O :   -0.491934
  15 H :    0.226180
  16 O :   -0.605015
  17 H :    0.286833
  18 H :    0.312395
  19 O :   -0.592213
  20 H :    0.206749
  21 H :    0.374573
  22 O :   -0.474585
  23 H :    0.226109
  24 H :    0.201895
  25 O :   -0.634040
  26 H :    0.287424
  27 H :    0.284730
  28 O :   -0.628948
  29 H :    0.338574
  30 H :    0.267057
  31 O :   -0.494533
  32 H :    0.278384
  33 H :    0.228121
  34 O :   -0.596321
  35 H :    0.328047
  36 H :    0.271589
  37 O :   -0.599354
  38 H :    0.284845
  39 H :    0.300132
  40 O :   -0.574255
  41 H :    0.298801
  42 H :    0.276081
  43 O :   -0.708384
  44 H :    0.346824
  45 H :    0.343123
  46 O :   -0.590472
  47 H :    0.271533
  48 H :    0.292703
  49 O :   -0.511134
  50 H :    0.254401
  51 H :    0.324486
  52 O :   -0.601418
  53 H :    0.321886
  54 H :    0.231160
  55 O :   -0.613271
  56 H :    0.285235
  57 H :    0.314078
  58 O :   -0.442221
  59 H :    0.257715
  60 H :    0.248388
  61 O :   -0.711527
  62 H :    0.306768
  63 H :    0.400411
  64 O :   -0.486938
  65 H :    0.237948
  66 H :    0.238343
  67 O :   -0.524369
  68 H :    0.224554
  69 H :    0.330403
  70 O :   -0.569285
  71 H :    0.303067
  72 H :    0.308292
  73 O :   -0.493242
  74 H :    0.230058
  75 H :    0.288940
  76 O :   -0.503654
  77 H :    0.248063
  78 H :    0.257052
  79 O :   -0.498433
  80 H :    0.299303
  81 H :    0.193466
  82 O :   -0.524972
  83 H :    0.263032
  84 H :    0.282379
  85 O :   -0.521254
  86 H :    0.263742
  87 H :    0.252659
  88 O :   -0.586034
  89 H :    0.321168
  90 H :    0.264255
  91 O :   -0.513958
  92 H :    0.285031
  93 H :    0.252802
  94 O :   -0.625397
  95 H :    0.293826
  96 H :    0.329095
  97 O :   -0.604943
  98 H :    0.305139
  99 H :    0.330923
 100 O :   -0.495063
 101 H :    0.270837
 102 H :    0.235657
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.581754
   1 H :    0.160142
   2 H :    0.147410
   3 C :   -0.437233
   4 H :    0.171675
   5 H :    0.161508
   6 C :   -0.371524
   7 H :    0.167222
   8 H :    0.195991
   9 C :   -0.557730
  10 H :    0.153410
  11 H :    0.146368
  12 O :    0.248141
  13 H :   -0.003663
  14 O :    0.338145
  15 H :   -0.109845
  16 O :    0.234488
  17 H :   -0.127070
  18 H :   -0.130652
  19 O :    0.215666
  20 H :   -0.144032
  21 H :   -0.084694
  22 O :    0.263772
  23 H :   -0.155401
  24 H :   -0.091648
  25 O :    0.146264
  26 H :   -0.152847
  27 H :   -0.048792
  28 O :    0.221001
  29 H :   -0.070755
  30 H :   -0.132671
  31 O :    0.248872
  32 H :   -0.093994
  33 H :   -0.112579
  34 O :    0.120086
  35 H :   -0.070061
  36 H :   -0.091979
  37 O :    0.179568
  38 H :   -0.102918
  39 H :   -0.099570
  40 O :    0.190855
  41 H :   -0.097229
  42 H :   -0.128141
  43 O :    0.183280
  44 H :   -0.148626
  45 H :   -0.112353
  46 O :    0.175321
  47 H :   -0.135299
  48 H :   -0.155589
  49 O :    0.331618
  50 H :   -0.120241
  51 H :   -0.064206
  52 O :    0.172470
  53 H :   -0.166736
  54 H :   -0.192046
  55 O :    0.224518
  56 H :   -0.092273
  57 H :   -0.096032
  58 O :    0.301666
  59 H :   -0.075910
  60 H :   -0.066752
  61 O :    0.121535
  62 H :   -0.155651
  63 H :   -0.014665
  64 O :    0.262113
  65 H :   -0.187166
  66 H :   -0.102868
  67 O :    0.279853
  68 H :   -0.174970
  69 H :   -0.025112
  70 O :    0.305948
  71 H :   -0.113853
  72 H :   -0.071284
  73 O :    0.372242
  74 H :   -0.171418
  75 H :   -0.104854
  76 O :    0.335336
  77 H :   -0.158164
  78 H :   -0.128897
  79 O :    0.256414
  80 H :   -0.033451
  81 H :   -0.154491
  82 O :    0.225095
  83 H :   -0.184686
  84 H :   -0.064814
  85 O :    0.261275
  86 H :   -0.143870
  87 H :   -0.111627
  88 O :    0.199701
  89 H :   -0.084350
  90 H :   -0.136009
  91 O :    0.233980
  92 H :   -0.123769
  93 H :   -0.149256
  94 O :    0.137323
  95 H :   -0.109237
  96 H :   -0.048323
  97 O :    0.176796
  98 H :   -0.032067
  99 H :   -0.094830
 100 O :    0.284932
 101 H :   -0.108939
 102 H :   -0.140531
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.580680  s :     2.580680
      pz      :     0.901880  p :     2.511347
      px      :     0.761406
      py      :     0.848061
      dz2     :     0.222140  d :     1.014310
      dxz     :     0.294697
      dyz     :     0.129667
      dx2y2   :     0.243920
      dxy     :     0.123887
      f0      :     0.067750  f :     0.475418
      f+1     :     0.100517
      f-1     :     0.061835
      f+2     :     0.068412
      f-2     :     0.046317
      f+3     :     0.071801
      f-3     :     0.058784
  1 H s       :     0.672418  s :     0.672418
      pz      :     0.041230  p :     0.141146
      px      :     0.028885
      py      :     0.071031
      dz2     :     0.002807  d :     0.026294
      dxz     :     0.000407
      dyz     :     0.008784
      dx2y2   :     0.007811
      dxy     :     0.006486
  2 H s       :     0.680833  s :     0.680833
      pz      :     0.051411  p :     0.144635
      px      :     0.053578
      py      :     0.039646
      dz2     :     0.006288  d :     0.027122
      dxz     :     0.007329
      dyz     :     0.002742
      dx2y2   :     0.005585
      dxy     :     0.005179
  3 C s       :     2.568234  s :     2.568234
      pz      :     0.871191  p :     2.613252
      px      :     0.851846
      py      :     0.890215
      dz2     :     0.217177  d :     0.890500
      dxz     :     0.113836
      dyz     :     0.243649
      dx2y2   :     0.159875
      dxy     :     0.155964
      f0      :     0.059735  f :     0.365247
      f+1     :     0.052761
      f-1     :     0.081962
      f+2     :     0.047243
      f-2     :     0.038637
      f+3     :     0.048325
      f-3     :     0.036584
  4 H s       :     0.653205  s :     0.653205
      pz      :     0.047652  p :     0.147380
      px      :     0.046410
      py      :     0.053318
      dz2     :     0.006106  d :     0.027740
      dxz     :     0.003327
      dyz     :     0.006035
      dx2y2   :     0.006932
      dxy     :     0.005341
  5 H s       :     0.649326  s :     0.649326
      pz      :     0.044877  p :     0.158047
      px      :     0.073397
      py      :     0.039773
      dz2     :     0.003432  d :     0.031120
      dxz     :     0.009590
      dyz     :     0.000413
      dx2y2   :     0.008232
      dxy     :     0.009453
  6 C s       :     2.586796  s :     2.586796
      pz      :     0.868713  p :     2.611949
      px      :     0.852380
      py      :     0.890856
      dz2     :     0.186794  d :     0.838088
      dxz     :     0.100116
      dyz     :     0.136883
      dx2y2   :     0.189861
      dxy     :     0.224434
      f0      :     0.037314  f :     0.334691
      f+1     :     0.024383
      f-1     :     0.052329
      f+2     :     0.038282
      f-2     :     0.042116
      f+3     :     0.063398
      f-3     :     0.076869
  7 H s       :     0.651450  s :     0.651450
      pz      :     0.073266  p :     0.153597
      px      :     0.038105
      py      :     0.042226
      dz2     :     0.010197  d :     0.027731
      dxz     :     0.007858
      dyz     :     0.008957
      dx2y2   :     0.000114
      dxy     :     0.000605
  8 H s       :     0.647802  s :     0.647802
      pz      :     0.039042  p :     0.131963
      px      :     0.059248
      py      :     0.033673
      dz2     :     0.003859  d :     0.024245
      dxz     :     0.005228
      dyz     :     0.001896
      dx2y2   :     0.006628
      dxy     :     0.006635
  9 C s       :     2.599606  s :     2.599606
      pz      :     0.896019  p :     2.524570
      px      :     0.876975
      py      :     0.751575
      dz2     :     0.159848  d :     0.980900
      dxz     :     0.145505
      dyz     :     0.165098
      dx2y2   :     0.266834
      dxy     :     0.243614
      f0      :     0.054968  f :     0.452655
      f+1     :     0.027199
      f-1     :     0.045050
      f+2     :     0.055728
      f-2     :     0.053126
      f+3     :     0.110148
      f-3     :     0.106436
 10 H s       :     0.671312  s :     0.671312
      pz      :     0.075124  p :     0.147953
      px      :     0.042355
      py      :     0.030474
      dz2     :     0.010202  d :     0.027326
      dxz     :     0.009323
      dyz     :     0.006142
      dx2y2   :     0.000722
      dxy     :     0.000936
 11 H s       :     0.686604  s :     0.686604
      pz      :     0.050336  p :     0.141209
      px      :     0.062465
      py      :     0.028408
      dz2     :     0.005843  d :     0.025819
      dxz     :     0.006876
      dyz     :     0.001584
      dx2y2   :     0.006448
      dxy     :     0.005067
 12 O s       :     3.150176  s :     3.150176
      pz      :     1.391565  p :     4.222431
      px      :     1.476961
      py      :     1.353905
      dz2     :     0.047427  d :     0.308757
      dxz     :     0.033069
      dyz     :     0.088870
      dx2y2   :     0.066788
      dxy     :     0.072602
      f0      :     0.008061  f :     0.070495
      f+1     :     0.006567
      f-1     :     0.012501
      f+2     :     0.009550
      f-2     :     0.006613
      f+3     :     0.012440
      f-3     :     0.014761
 13 H s       :     0.546425  s :     0.546425
      pz      :     0.192633  p :     0.368420
      px      :     0.105428
      py      :     0.070359
      dz2     :     0.030228  d :     0.088818
      dxz     :     0.025937
      dyz     :     0.017511
      dx2y2   :     0.008249
      dxy     :     0.006893
 14 O s       :     3.080707  s :     3.080707
      pz      :     1.483257  p :     4.161923
      px      :     1.352325
      py      :     1.326341
      dz2     :     0.042606  d :     0.343619
      dxz     :     0.083948
      dyz     :     0.027449
      dx2y2   :     0.118006
      dxy     :     0.071611
      f0      :     0.006242  f :     0.075606
      f+1     :     0.013275
      f-1     :     0.002733
      f+2     :     0.013118
      f-2     :     0.005404
      f+3     :     0.020840
      f-3     :     0.013995
 15 H s       :     0.568997  s :     0.568997
      pz      :     0.118100  p :     0.430341
      px      :     0.094279
      py      :     0.217962
      dz2     :     0.014196  d :     0.110507
      dxz     :     0.003797
      dyz     :     0.035239
      dx2y2   :     0.025411
      dxy     :     0.031865
 16 O s       :     3.192406  s :     3.192406
      pz      :     1.456812  p :     4.452543
      px      :     1.606511
      py      :     1.389221
      dz2     :     0.030609  d :     0.101576
      dxz     :     0.017148
      dyz     :     0.013205
      dx2y2   :     0.033139
      dxy     :     0.007476
      f0      :     0.003682  f :     0.018986
      f+1     :     0.002558
      f-1     :     0.004949
      f+2     :     0.001313
      f-2     :     0.001306
      f+3     :     0.002539
      f-3     :     0.002639
 17 H s       :     0.616552  s :     0.616552
      pz      :     0.091163  p :     0.413343
      px      :     0.114013
      py      :     0.208167
      dz2     :     0.009177  d :     0.097175
      dxz     :     0.001205
      dyz     :     0.027751
      dx2y2   :     0.025763
      dxy     :     0.033280
 18 H s       :     0.615063  s :     0.615063
      pz      :     0.213183  p :     0.419427
      px      :     0.118009
      py      :     0.088235
      dz2     :     0.034590  d :     0.096162
      dxz     :     0.029016
      dyz     :     0.021976
      dx2y2   :     0.005497
      dxy     :     0.005084
 19 O s       :     3.192236  s :     3.192236
      pz      :     1.411039  p :     4.451821
      px      :     1.477691
      py      :     1.563090
      dz2     :     0.020683  d :     0.120787
      dxz     :     0.028086
      dyz     :     0.033840
      dx2y2   :     0.011151
      dxy     :     0.027028
      f0      :     0.002269  f :     0.019490
      f+1     :     0.000691
      f-1     :     0.005248
      f+2     :     0.002748
      f-2     :     0.003936
      f+3     :     0.001748
      f-3     :     0.002850
 20 H s       :     0.621948  s :     0.621948
      pz      :     0.120447  p :     0.419060
      px      :     0.165564
      py      :     0.133048
      dz2     :     0.019510  d :     0.103023
      dxz     :     0.020900
      dyz     :     0.012754
      dx2y2   :     0.026053
      dxy     :     0.023806
 21 H s       :     0.580488  s :     0.580488
      pz      :     0.186948  p :     0.415586
      px      :     0.082177
      py      :     0.146461
      dz2     :     0.026931  d :     0.088620
      dxz     :     0.018123
      dyz     :     0.026292
      dx2y2   :     0.009176
      dxy     :     0.008097
 22 O s       :     3.174790  s :     3.174790
      pz      :     1.416618  p :     4.414764
      px      :     1.497412
      py      :     1.500733
      dz2     :     0.033188  d :     0.126314
      dxz     :     0.023839
      dyz     :     0.014431
      dx2y2   :     0.012332
      dxy     :     0.042524
      f0      :     0.004516  f :     0.020361
      f+1     :     0.004076
      f-1     :     0.003292
      f+2     :     0.000872
      f-2     :     0.002019
      f+3     :     0.004359
      f-3     :     0.001227
 23 H s       :     0.615288  s :     0.615288
      pz      :     0.095764  p :     0.433856
      px      :     0.135327
      py      :     0.202764
      dz2     :     0.009637  d :     0.106256
      dxz     :     0.011608
      dyz     :     0.020438
      dx2y2   :     0.038130
      dxy     :     0.026443
 24 H s       :     0.615613  s :     0.615613
      pz      :     0.170857  p :     0.376193
      px      :     0.106520
      py      :     0.098816
      dz2     :     0.034959  d :     0.099842
      dxz     :     0.027699
      dyz     :     0.028199
      dx2y2   :     0.003866
      dxy     :     0.005120
 25 O s       :     3.239997  s :     3.239997
      pz      :     1.439510  p :     4.489783
      px      :     1.666172
      py      :     1.384101
      dz2     :     0.038314  d :     0.104644
      dxz     :     0.007805
      dyz     :     0.013858
      dx2y2   :     0.034279
      dxy     :     0.010388
      f0      :     0.005831  f :     0.019312
      f+1     :     0.001115
      f-1     :     0.005781
      f+2     :     0.001258
      f-2     :     0.000369
      f+3     :     0.001424
      f-3     :     0.003535
 26 H s       :     0.605237  s :     0.605237
      pz      :     0.093317  p :     0.449525
      px      :     0.112809
      py      :     0.243400
      dz2     :     0.008205  d :     0.098085
      dxz     :     0.000362
      dyz     :     0.030591
      dx2y2   :     0.024534
      dxy     :     0.034392
 27 H s       :     0.605191  s :     0.605191
      pz      :     0.186835  p :     0.358942
      px      :     0.099505
      py      :     0.072602
      dz2     :     0.031859  d :     0.084659
      dxz     :     0.025731
      dyz     :     0.021479
      dx2y2   :     0.002921
      dxy     :     0.002668
 28 O s       :     3.192795  s :     3.192795
      pz      :     1.581325  p :     4.444521
      px      :     1.364463
      py      :     1.498732
      dz2     :     0.027742  d :     0.121459
      dxz     :     0.022337
      dyz     :     0.014952
      dx2y2   :     0.032504
      dxy     :     0.023925
      f0      :     0.004146  f :     0.020224
      f+1     :     0.000567
      f-1     :     0.001145
      f+2     :     0.005395
      f-2     :     0.002534
      f+3     :     0.005365
      f-3     :     0.001072
 29 H s       :     0.591431  s :     0.591431
      pz      :     0.124271  p :     0.395061
      px      :     0.193246
      py      :     0.077544
      dz2     :     0.014450  d :     0.084263
      dxz     :     0.026484
      dyz     :     0.004704
      dx2y2   :     0.018424
      dxy     :     0.020202
 30 H s       :     0.625954  s :     0.625954
      pz      :     0.116444  p :     0.404896
      px      :     0.116341
      py      :     0.172111
      dz2     :     0.010702  d :     0.101821
      dxz     :     0.013957
      dyz     :     0.022515
      dx2y2   :     0.032176
      dxy     :     0.022470
 31 O s       :     3.200211  s :     3.200211
      pz      :     1.614668  p :     4.429046
      px      :     1.341887
      py      :     1.472491
      dz2     :     0.017750  d :     0.101613
      dxz     :     0.008036
      dyz     :     0.029486
      dx2y2   :     0.032585
      dxy     :     0.013756
      f0      :     0.001525  f :     0.020259
      f+1     :     0.001505
      f-1     :     0.002598
      f+2     :     0.003748
      f-2     :     0.002286
      f+3     :     0.006550
      f-3     :     0.002047
 32 H s       :     0.613734  s :     0.613734
      pz      :     0.127910  p :     0.384247
      px      :     0.088511
      py      :     0.167826
      dz2     :     0.015480  d :     0.096012
      dxz     :     0.008371
      dyz     :     0.025224
      dx2y2   :     0.027594
      dxy     :     0.019344
 33 H s       :     0.629933  s :     0.629933
      pz      :     0.116207  p :     0.380136
      px      :     0.165699
      py      :     0.098229
      dz2     :     0.009828  d :     0.102510
      dxz     :     0.035339
      dyz     :     0.000745
      dx2y2   :     0.024015
      dxy     :     0.032583
 34 O s       :     3.250074  s :     3.250074
      pz      :     1.718264  p :     4.545756
      px      :     1.386189
      py      :     1.441303
      dz2     :     0.013176  d :     0.067281
      dxz     :     0.001151
      dyz     :     0.001627
      dx2y2   :     0.038541
      dxy     :     0.012785
      f0      :     0.001275  f :     0.016803
      f+1     :     0.001986
      f-1     :     0.001774
      f+2     :     0.000241
      f-2     :     0.000257
      f+3     :     0.007099
      f-3     :     0.004172
 35 H s       :     0.604292  s :     0.604292
      pz      :     0.100805  p :     0.380384
      px      :     0.085047
      py      :     0.194532
      dz2     :     0.007928  d :     0.085385
      dxz     :     0.002210
      dyz     :     0.027162
      dx2y2   :     0.027406
      dxy     :     0.020678
 36 H s       :     0.630628  s :     0.630628
      pz      :     0.111248  p :     0.366671
      px      :     0.171027
      py      :     0.084396
      dz2     :     0.008429  d :     0.094680
      dxz     :     0.033691
      dyz     :     0.000091
      dx2y2   :     0.025751
      dxy     :     0.026720
 37 O s       :     3.232927  s :     3.232927
      pz      :     1.567902  p :     4.482845
      px      :     1.367190
      py      :     1.547753
      dz2     :     0.005885  d :     0.085836
      dxz     :     0.031180
      dyz     :     0.010940
      dx2y2   :     0.013787
      dxy     :     0.024044
      f0      :     0.002596  f :     0.018824
      f+1     :     0.002845
      f-1     :     0.000847
      f+2     :     0.004475
      f-2     :     0.004616
      f+3     :     0.002844
      f-3     :     0.000602
 38 H s       :     0.624459  s :     0.624459
      pz      :     0.142957  p :     0.378791
      px      :     0.133143
      py      :     0.102692
      dz2     :     0.022244  d :     0.099668
      dxz     :     0.027626
      dyz     :     0.011693
      dx2y2   :     0.017173
      dxy     :     0.020931
 39 H s       :     0.604953  s :     0.604953
      pz      :     0.136214  p :     0.403502
      px      :     0.134785
      py      :     0.132502
      dz2     :     0.015662  d :     0.091116
      dxz     :     0.016794
      dyz     :     0.017922
      dx2y2   :     0.023947
      dxy     :     0.016791
 40 O s       :     3.218425  s :     3.218425
      pz      :     1.653580  p :     4.513085
      px      :     1.360113
      py      :     1.499391
      dz2     :     0.006694  d :     0.061964
      dxz     :     0.008727
      dyz     :     0.004148
      dx2y2   :     0.029743
      dxy     :     0.012652
      f0      :     0.001921  f :     0.015671
      f+1     :     0.001583
      f-1     :     0.000669
      f+2     :     0.001994
      f-2     :     0.000695
      f+3     :     0.006003
      f-3     :     0.002806
 41 H s       :     0.624489  s :     0.624489
      pz      :     0.114386  p :     0.383652
      px      :     0.180492
      py      :     0.088774
      dz2     :     0.011328  d :     0.089088
      dxz     :     0.028400
      dyz     :     0.002645
      dx2y2   :     0.021267
      dxy     :     0.025449
 42 H s       :     0.636425  s :     0.636425
      pz      :     0.121525  p :     0.389846
      px      :     0.092091
      py      :     0.176230
      dz2     :     0.012716  d :     0.101869
      dxz     :     0.007506
      dyz     :     0.028506
      dx2y2   :     0.030461
      dxy     :     0.022680
 43 O s       :     3.194297  s :     3.194297
      pz      :     1.619103  p :     4.530276
      px      :     1.376014
      py      :     1.535159
      dz2     :     0.005813  d :     0.076378
      dxz     :     0.015488
      dyz     :     0.008220
      dx2y2   :     0.023073
      dxy     :     0.023783
      f0      :     0.001895  f :     0.015770
      f+1     :     0.002047
      f-1     :     0.000514
      f+2     :     0.001744
      f-2     :     0.001739
      f+3     :     0.004759
      f-3     :     0.003073
 44 H s       :     0.584856  s :     0.584856
      pz      :     0.127251  p :     0.464708
      px      :     0.236189
      py      :     0.101269
      dz2     :     0.014033  d :     0.099061
      dxz     :     0.028578
      dyz     :     0.005775
      dx2y2   :     0.022775
      dxy     :     0.027900
 45 H s       :     0.628543  s :     0.628543
      pz      :     0.121372  p :     0.383308
      px      :     0.098847
      py      :     0.163088
      dz2     :     0.015737  d :     0.100502
      dxz     :     0.010815
      dyz     :     0.023803
      dx2y2   :     0.027594
      dxy     :     0.022553
 46 O s       :     3.203208  s :     3.203208
      pz      :     1.499276  p :     4.521204
      px      :     1.595493
      py      :     1.426434
      dz2     :     0.012927  d :     0.083006
      dxz     :     0.016362
      dyz     :     0.023798
      dx2y2   :     0.017711
      dxy     :     0.012209
      f0      :     0.001191  f :     0.017262
      f+1     :     0.003479
      f-1     :     0.002757
      f+2     :     0.001534
      f-2     :     0.003243
      f+3     :     0.003573
      f-3     :     0.001485
 47 H s       :     0.610313  s :     0.610313
      pz      :     0.104772  p :     0.429634
      px      :     0.113159
      py      :     0.211703
      dz2     :     0.012559  d :     0.095352
      dxz     :     0.005737
      dyz     :     0.023856
      dx2y2   :     0.024596
      dxy     :     0.028603
 48 H s       :     0.612220  s :     0.612220
      pz      :     0.194742  p :     0.445627
      px      :     0.139905
      py      :     0.110980
      dz2     :     0.029949  d :     0.097743
      dxz     :     0.025001
      dyz     :     0.017842
      dx2y2   :     0.013403
      dxy     :     0.011548
 49 O s       :     3.167910  s :     3.167910
      pz      :     1.354866  p :     4.373211
      px      :     1.475831
      py      :     1.542515
      dz2     :     0.039681  d :     0.104922
      dxz     :     0.012809
      dyz     :     0.006205
      dx2y2   :     0.034712
      dxy     :     0.011514
      f0      :     0.007251  f :     0.022340
      f+1     :     0.002951
      f-1     :     0.002835
      f+2     :     0.001369
      f-2     :     0.001329
      f+3     :     0.001169
      f-3     :     0.005435
 50 H s       :     0.622055  s :     0.622055
      pz      :     0.172729  p :     0.390405
      px      :     0.105647
      py      :     0.112028
      dz2     :     0.032924  d :     0.107781
      dxz     :     0.035852
      dyz     :     0.038085
      dx2y2   :     0.000550
      dxy     :     0.000369
 51 H s       :     0.602370  s :     0.602370
      pz      :     0.083756  p :     0.362464
      px      :     0.165270
      py      :     0.113437
      dz2     :     0.015455  d :     0.099373
      dxz     :     0.020975
      dyz     :     0.007054
      dx2y2   :     0.027921
      dxy     :     0.027968
 52 O s       :     3.206652  s :     3.206652
      pz      :     1.501736  p :     4.512497
      px      :     1.638438
      py      :     1.372324
      dz2     :     0.036796  d :     0.089671
      dxz     :     0.009724
      dyz     :     0.008577
      dx2y2   :     0.031226
      dxy     :     0.003348
      f0      :     0.002486  f :     0.018710
      f+1     :     0.003633
      f-1     :     0.004588
      f+2     :     0.001686
      f-2     :     0.001028
      f+3     :     0.001696
      f-3     :     0.003594
 53 H s       :     0.588406  s :     0.588406
      pz      :     0.090179  p :     0.485086
      px      :     0.107749
      py      :     0.287158
      dz2     :     0.008492  d :     0.093244
      dxz     :     0.000265
      dyz     :     0.028610
      dx2y2   :     0.024579
      dxy     :     0.031299
 54 H s       :     0.628724  s :     0.628724
      pz      :     0.219150  p :     0.453168
      px      :     0.137987
      py      :     0.096030
      dz2     :     0.037427  d :     0.110154
      dxz     :     0.031873
      dyz     :     0.024836
      dx2y2   :     0.009115
      dxy     :     0.006903
 55 O s       :     3.208015  s :     3.208015
      pz      :     1.576601  p :     4.470689
      px      :     1.374327
      py      :     1.519761
      dz2     :     0.006919  d :     0.078738
      dxz     :     0.014229
      dyz     :     0.015614
      dx2y2   :     0.013569
      dxy     :     0.028406
      f0      :     0.001551  f :     0.018040
      f+1     :     0.001948
      f-1     :     0.001242
      f+2     :     0.000534
      f-2     :     0.004902
      f+3     :     0.002334
      f-3     :     0.005528
 56 H s       :     0.613277  s :     0.613277
      pz      :     0.138365  p :     0.388346
      px      :     0.115845
      py      :     0.134135
      dz2     :     0.020933  d :     0.090650
      dxz     :     0.015268
      dyz     :     0.018226
      dx2y2   :     0.017617
      dxy     :     0.018606
 57 H s       :     0.622374  s :     0.622374
      pz      :     0.106323  p :     0.375756
      px      :     0.137815
      py      :     0.131618
      dz2     :     0.011296  d :     0.097902
      dxz     :     0.021833
      dyz     :     0.010810
      dx2y2   :     0.026519
      dxy     :     0.027444
 58 O s       :     3.174074  s :     3.174074
      pz      :     1.503155  p :     4.376648
      px      :     1.418138
      py      :     1.455356
      dz2     :     0.030468  d :     0.123883
      dxz     :     0.022942
      dyz     :     0.012411
      dx2y2   :     0.023397
      dxy     :     0.034664
      f0      :     0.004128  f :     0.023729
      f+1     :     0.004249
      f-1     :     0.001197
      f+2     :     0.004739
      f-2     :     0.003501
      f+3     :     0.003420
      f-3     :     0.002495
 59 H s       :     0.607320  s :     0.607320
      pz      :     0.114953  p :     0.368267
      px      :     0.097152
      py      :     0.156163
      dz2     :     0.012369  d :     0.100324
      dxz     :     0.010033
      dyz     :     0.026455
      dx2y2   :     0.028100
      dxy     :     0.023367
 60 H s       :     0.606113  s :     0.606113
      pz      :     0.142666  p :     0.361564
      px      :     0.130907
      py      :     0.087991
      dz2     :     0.025846  d :     0.099076
      dxz     :     0.025906
      dyz     :     0.013777
      dx2y2   :     0.016872
      dxy     :     0.016675
 61 O s       :     3.234614  s :     3.234614
      pz      :     1.351769  p :     4.555799
      px      :     1.689608
      py      :     1.514421
      dz2     :     0.026072  d :     0.071728
      dxz     :     0.009286
      dyz     :     0.026440
      dx2y2   :     0.008166
      dxy     :     0.001765
      f0      :     0.004250  f :     0.016324
      f+1     :     0.003182
      f-1     :     0.002319
      f+2     :     0.002975
      f-2     :     0.001623
      f+3     :     0.000699
      f-3     :     0.001277
 62 H s       :     0.620197  s :     0.620197
      pz      :     0.203060  p :     0.434087
      px      :     0.126011
      py      :     0.105016
      dz2     :     0.030380  d :     0.101367
      dxz     :     0.032504
      dyz     :     0.031767
      dx2y2   :     0.003611
      dxy     :     0.003105
 63 H s       :     0.599168  s :     0.599168
      pz      :     0.082952  p :     0.331524
      px      :     0.097091
      py      :     0.151480
      dz2     :     0.015993  d :     0.083974
      dxz     :     0.008716
      dyz     :     0.020601
      dx2y2   :     0.018480
      dxy     :     0.020183
 64 O s       :     3.184390  s :     3.184390
      pz      :     1.386802  p :     4.465722
      px      :     1.553874
      py      :     1.525046
      dz2     :     0.009497  d :     0.070987
      dxz     :     0.015714
      dyz     :     0.031465
      dx2y2   :     0.001654
      dxy     :     0.012657
      f0      :     0.002351  f :     0.016788
      f+1     :     0.000898
      f-1     :     0.003419
      f+2     :     0.002768
      f-2     :     0.005028
      f+3     :     0.001823
      f-3     :     0.000502
 65 H s       :     0.631049  s :     0.631049
      pz      :     0.166273  p :     0.446999
      px      :     0.135300
      py      :     0.145426
      dz2     :     0.029982  d :     0.109118
      dxz     :     0.020756
      dyz     :     0.025181
      dx2y2   :     0.016376
      dxy     :     0.016822
 66 H s       :     0.628140  s :     0.628140
      pz      :     0.114993  p :     0.377169
      px      :     0.114477
      py      :     0.147699
      dz2     :     0.023922  d :     0.097559
      dxz     :     0.015535
      dyz     :     0.023219
      dx2y2   :     0.017100
      dxy     :     0.017782
 67 O s       :     3.193003  s :     3.193003
      pz      :     1.548847  p :     4.432488
      px      :     1.570263
      py      :     1.313379
      dz2     :     0.010694  d :     0.076863
      dxz     :     0.009079
      dyz     :     0.021708
      dx2y2   :     0.018975
      dxy     :     0.016406
      f0      :     0.001722  f :     0.017794
      f+1     :     0.000813
      f-1     :     0.004116
      f+2     :     0.002978
      f-2     :     0.003879
      f+3     :     0.003824
      f-3     :     0.000462
 68 H s       :     0.646815  s :     0.646815
      pz      :     0.128324  p :     0.416196
      px      :     0.140573
      py      :     0.147299
      dz2     :     0.011444  d :     0.111958
      dxz     :     0.008262
      dyz     :     0.031341
      dx2y2   :     0.029838
      dxy     :     0.031073
 69 H s       :     0.592808  s :     0.592808
      pz      :     0.142065  p :     0.341380
      px      :     0.100869
      py      :     0.098446
      dz2     :     0.025387  d :     0.090924
      dxz     :     0.016300
      dyz     :     0.021722
      dx2y2   :     0.012008
      dxy     :     0.015508
 70 O s       :     3.179795  s :     3.179795
      pz      :     1.427694  p :     4.399586
      px      :     1.497193
      py      :     1.474699
      dz2     :     0.016743  d :     0.096650
      dxz     :     0.022616
      dyz     :     0.016015
      dx2y2   :     0.023539
      dxy     :     0.017737
      f0      :     0.001815  f :     0.018021
      f+1     :     0.002469
      f-1     :     0.003034
      f+2     :     0.001759
      f-2     :     0.003403
      f+3     :     0.002844
      f-3     :     0.002698
 71 H s       :     0.626568  s :     0.626568
      pz      :     0.101697  p :     0.384240
      px      :     0.124551
      py      :     0.157993
      dz2     :     0.017510  d :     0.103045
      dxz     :     0.012211
      dyz     :     0.020707
      dx2y2   :     0.028233
      dxy     :     0.024384
 72 H s       :     0.616398  s :     0.616398
      pz      :     0.145533  p :     0.359568
      px      :     0.113294
      py      :     0.100741
      dz2     :     0.029980  d :     0.095318
      dxz     :     0.022342
      dyz     :     0.022243
      dx2y2   :     0.009357
      dxy     :     0.011398
 73 O s       :     3.154806  s :     3.154806
      pz      :     1.386147  p :     4.359551
      px      :     1.460397
      py      :     1.513007
      dz2     :     0.012532  d :     0.093732
      dxz     :     0.020838
      dyz     :     0.028116
      dx2y2   :     0.021822
      dxy     :     0.010424
      f0      :     0.002020  f :     0.019669
      f+1     :     0.001090
      f-1     :     0.004575
      f+2     :     0.005631
      f-2     :     0.001940
      f+3     :     0.003640
      f-3     :     0.000772
 74 H s       :     0.635529  s :     0.635529
      pz      :     0.115216  p :     0.420780
      px      :     0.184333
      py      :     0.121231
      dz2     :     0.021927  d :     0.115109
      dxz     :     0.027406
      dyz     :     0.009108
      dx2y2   :     0.024902
      dxy     :     0.031767
 75 H s       :     0.616339  s :     0.616339
      pz      :     0.139569  p :     0.384076
      px      :     0.102972
      py      :     0.141535
      dz2     :     0.030540  d :     0.104439
      dxz     :     0.022447
      dyz     :     0.024945
      dx2y2   :     0.013338
      dxy     :     0.013169
 76 O s       :     3.140873  s :     3.140873
      pz      :     1.573191  p :     4.380273
      px      :     1.341256
      py      :     1.465826
      dz2     :     0.022316  d :     0.122731
      dxz     :     0.015958
      dyz     :     0.019496
      dx2y2   :     0.018101
      dxy     :     0.046861
      f0      :     0.002264  f :     0.020788
      f+1     :     0.001738
      f-1     :     0.002085
      f+2     :     0.001465
      f-2     :     0.002836
      f+3     :     0.005621
      f-3     :     0.004777
 77 H s       :     0.599054  s :     0.599054
      pz      :     0.112266  p :     0.456109
      px      :     0.166245
      py      :     0.177597
      dz2     :     0.011644  d :     0.103001
      dxz     :     0.015292
      dyz     :     0.020487
      dx2y2   :     0.031355
      dxy     :     0.024224
 78 H s       :     0.628344  s :     0.628344
      pz      :     0.128879  p :     0.392879
      px      :     0.142738
      py      :     0.121263
      dz2     :     0.018053  d :     0.107674
      dxz     :     0.026347
      dyz     :     0.011063
      dx2y2   :     0.023674
      dxy     :     0.028537
 79 O s       :     3.202187  s :     3.202187
      pz      :     1.569281  p :     4.447714
      px      :     1.373989
      py      :     1.504443
      dz2     :     0.017106  d :     0.075260
      dxz     :     0.008298
      dyz     :     0.014999
      dx2y2   :     0.020406
      dxy     :     0.014450
      f0      :     0.003093  f :     0.018425
      f+1     :     0.001276
      f-1     :     0.000917
      f+2     :     0.002476
      f-2     :     0.002140
      f+3     :     0.004191
      f-3     :     0.004334
 80 H s       :     0.598153  s :     0.598153
      pz      :     0.099662  p :     0.344397
      px      :     0.148885
      py      :     0.095850
      dz2     :     0.012283  d :     0.090902
      dxz     :     0.025184
      dyz     :     0.005090
      dx2y2   :     0.021701
      dxy     :     0.026644
 81 H s       :     0.643763  s :     0.643763
      pz      :     0.129201  p :     0.403327
      px      :     0.098710
      py      :     0.175417
      dz2     :     0.018415  d :     0.107401
      dxz     :     0.009000
      dyz     :     0.028467
      dx2y2   :     0.028753
      dxy     :     0.022765
 82 O s       :     3.198558  s :     3.198558
      pz      :     1.589244  p :     4.466748
      px      :     1.382641
      py      :     1.494863
      dz2     :     0.015037  d :     0.092908
      dxz     :     0.017913
      dyz     :     0.019543
      dx2y2   :     0.025419
      dxy     :     0.014996
      f0      :     0.002134  f :     0.016691
      f+1     :     0.000638
      f-1     :     0.001069
      f+2     :     0.004196
      f-2     :     0.003405
      f+3     :     0.004823
      f-3     :     0.000427
 83 H s       :     0.624107  s :     0.624107
      pz      :     0.134079  p :     0.456599
      px      :     0.220228
      py      :     0.102292
      dz2     :     0.012413  d :     0.103980
      dxz     :     0.034162
      dyz     :     0.003383
      dx2y2   :     0.024921
      dxy     :     0.029101
 84 H s       :     0.621349  s :     0.621349
      pz      :     0.120909  p :     0.352362
      px      :     0.082936
      py      :     0.148517
      dz2     :     0.015180  d :     0.091102
      dxz     :     0.010764
      dyz     :     0.022594
      dx2y2   :     0.024613
      dxy     :     0.017951
 85 O s       :     3.174403  s :     3.174403
      pz      :     1.508851  p :     4.426883
      px      :     1.486641
      py      :     1.431390
      dz2     :     0.007512  d :     0.118347
      dxz     :     0.032114
      dyz     :     0.038252
      dx2y2   :     0.014859
      dxy     :     0.025610
      f0      :     0.002779  f :     0.019091
      f+1     :     0.001733
      f-1     :     0.003084
      f+2     :     0.001600
      f-2     :     0.005690
      f+3     :     0.002234
      f-3     :     0.001971
 86 H s       :     0.606971  s :     0.606971
      pz      :     0.159368  p :     0.437135
      px      :     0.129928
      py      :     0.147840
      dz2     :     0.024810  d :     0.099764
      dxz     :     0.018812
      dyz     :     0.023172
      dx2y2   :     0.018302
      dxy     :     0.014668
 87 H s       :     0.624697  s :     0.624697
      pz      :     0.124532  p :     0.383590
      px      :     0.132321
      py      :     0.126737
      dz2     :     0.014072  d :     0.103340
      dxz     :     0.018510
      dyz     :     0.020913
      dx2y2   :     0.030276
      dxy     :     0.019570
 88 O s       :     3.208931  s :     3.208931
      pz      :     1.529630  p :     4.503288
      px      :     1.579254
      py      :     1.394404
      dz2     :     0.010058  d :     0.070138
      dxz     :     0.020761
      dyz     :     0.008160
      dx2y2   :     0.026138
      dxy     :     0.005020
      f0      :     0.000361  f :     0.017942
      f+1     :     0.003148
      f-1     :     0.003135
      f+2     :     0.004248
      f-2     :     0.001182
      f+3     :     0.002557
      f-3     :     0.003311
 89 H s       :     0.609426  s :     0.609426
      pz      :     0.099287  p :     0.375796
      px      :     0.106619
      py      :     0.169891
      dz2     :     0.009612  d :     0.099128
      dxz     :     0.001247
      dyz     :     0.030955
      dx2y2   :     0.024826
      dxy     :     0.032488
 90 H s       :     0.621881  s :     0.621881
      pz      :     0.160471  p :     0.414027
      px      :     0.163884
      py      :     0.089673
      dz2     :     0.029607  d :     0.100101
      dxz     :     0.025058
      dyz     :     0.015196
      dx2y2   :     0.016687
      dxy     :     0.013553
 91 O s       :     3.193769  s :     3.193769
      pz      :     1.507778  p :     4.461739
      px      :     1.491329
      py      :     1.462632
      dz2     :     0.018225  d :     0.092315
      dxz     :     0.028168
      dyz     :     0.007970
      dx2y2   :     0.013538
      dxy     :     0.024415
      f0      :     0.001350  f :     0.018196
      f+1     :     0.005359
      f-1     :     0.002666
      f+2     :     0.003014
      f-2     :     0.001174
      f+3     :     0.003885
      f-3     :     0.000748
 92 H s       :     0.615627  s :     0.615627
      pz      :     0.095647  p :     0.412668
      px      :     0.117939
      py      :     0.199082
      dz2     :     0.007915  d :     0.095474
      dxz     :     0.006756
      dyz     :     0.023668
      dx2y2   :     0.031425
      dxy     :     0.025709
 93 H s       :     0.622352  s :     0.622352
      pz      :     0.176815  p :     0.420611
      px      :     0.138242
      py      :     0.105554
      dz2     :     0.035333  d :     0.106292
      dxz     :     0.026308
      dyz     :     0.021245
      dx2y2   :     0.011497
      dxy     :     0.011909
 94 O s       :     3.239118  s :     3.239118
      pz      :     1.500587  p :     4.544906
      px      :     1.645758
      py      :     1.398560
      dz2     :     0.016179  d :     0.062236
      dxz     :     0.014718
      dyz     :     0.007689
      dx2y2   :     0.020051
      dxy     :     0.003599
      f0      :     0.000969  f :     0.016418
      f+1     :     0.004509
      f-1     :     0.003024
      f+2     :     0.002109
      f-2     :     0.001263
      f+3     :     0.001403
      f-3     :     0.003140
 95 H s       :     0.622905  s :     0.622905
      pz      :     0.171347  p :     0.390128
      px      :     0.136216
      py      :     0.082565
      dz2     :     0.032432  d :     0.096204
      dxz     :     0.027221
      dyz     :     0.018840
      dx2y2   :     0.009996
      dxy     :     0.007716
 96 H s       :     0.612595  s :     0.612595
      pz      :     0.083106  p :     0.347288
      px      :     0.101070
      py      :     0.163112
      dz2     :     0.009693  d :     0.088440
      dxz     :     0.001205
      dyz     :     0.024845
      dx2y2   :     0.023788
      dxy     :     0.028910
 97 O s       :     3.222245  s :     3.222245
      pz      :     1.557349  p :     4.502514
      px      :     1.318526
      py      :     1.626639
      dz2     :     0.014522  d :     0.081114
      dxz     :     0.025796
      dyz     :     0.003739
      dx2y2   :     0.025361
      dxy     :     0.011696
      f0      :     0.001730  f :     0.017331
      f+1     :     0.004743
      f-1     :     0.001220
      f+2     :     0.002881
      f-2     :     0.002014
      f+3     :     0.001119
      f-3     :     0.003624
 98 H s       :     0.607932  s :     0.607932
      pz      :     0.093418  p :     0.337205
      px      :     0.141219
      py      :     0.102567
      dz2     :     0.008407  d :     0.086931
      dxz     :     0.026320
      dyz     :     0.003590
      dx2y2   :     0.021643
      dxy     :     0.026970
 99 H s       :     0.615158  s :     0.615158
      pz      :     0.160859  p :     0.379565
      px      :     0.103672
      py      :     0.115033
      dz2     :     0.030194  d :     0.100108
      dxz     :     0.022898
      dyz     :     0.021116
      dx2y2   :     0.011450
      dxy     :     0.014450
100 O s       :     3.182136  s :     3.182136
      pz      :     1.526485  p :     4.430582
      px      :     1.359357
      py      :     1.544741
      dz2     :     0.019455  d :     0.084562
      dxz     :     0.012727
      dyz     :     0.017499
      dx2y2   :     0.024395
      dxy     :     0.010485
      f0      :     0.001479  f :     0.017788
      f+1     :     0.002436
      f-1     :     0.002791
      f+2     :     0.003622
      f-2     :     0.002615
      f+3     :     0.004149
      f-3     :     0.000696
101 H s       :     0.614989  s :     0.614989
      pz      :     0.106534  p :     0.397446
      px      :     0.185773
      py      :     0.105139
      dz2     :     0.008726  d :     0.096504
      dxz     :     0.030518
      dyz     :     0.002258
      dx2y2   :     0.025683
      dxy     :     0.029320
102 H s       :     0.635263  s :     0.635263
      pz      :     0.155600  p :     0.398186
      px      :     0.093060
      py      :     0.149526
      dz2     :     0.030256  d :     0.107082
      dxz     :     0.016092
      dyz     :     0.025220
      dx2y2   :     0.020941
      dxy     :     0.014573
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 


                      *****************************
                      * 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      6.2418     6.0000    -0.2418     3.6436     3.6436     0.0000
  1 H      0.8472     1.0000     0.1528     0.9786     0.9786    -0.0000
  2 H      0.8001     1.0000     0.1999     0.9384     0.9384     0.0000
  3 C      6.2126     6.0000    -0.2126     3.4209     3.4209     0.0000
  4 H      0.8056     1.0000     0.1944     0.9558     0.9558    -0.0000
  5 H      0.8554     1.0000     0.1446     1.0004     1.0004     0.0000
  6 C      6.1835     6.0000    -0.1835     3.7152     3.7152    -0.0000
  7 H      0.8436     1.0000     0.1564     0.9572     0.9572    -0.0000
  8 H      0.8395     1.0000     0.1605     1.0108     1.0108    -0.0000
  9 C      6.2907     6.0000    -0.2907     3.8613     3.8613     0.0000
 10 H      0.8336     1.0000     0.1664     0.9815     0.9815    -0.0000
 11 H      0.8169     1.0000     0.1831     0.9551     0.9551     0.0000
 12 O      8.5271     8.0000    -0.5271     1.8042     1.8042    -0.0000
 13 H      0.6725     1.0000     0.3275     0.9069     0.9069    -0.0000
 14 O      8.4919     8.0000    -0.4919     1.7704     1.7704    -0.0000
 15 H      0.7738     1.0000     0.2262     0.9564     0.9564    -0.0000
 16 O      8.6050     8.0000    -0.6050     1.9869     1.9869     0.0000
 17 H      0.7132     1.0000     0.2868     0.9450     0.9450     0.0000
 18 H      0.6876     1.0000     0.3124     0.8994     0.8994     0.0000
 19 O      8.5922     8.0000    -0.5922     1.8708     1.8708    -0.0000
 20 H      0.7933     1.0000     0.2067     1.0039     1.0039    -0.0000
 21 H      0.6254     1.0000     0.3746     0.8735     0.8735    -0.0000
 22 O      8.4746     8.0000    -0.4746     2.1346     2.1346     0.0000
 23 H      0.7739     1.0000     0.2261     0.9765     0.9765    -0.0000
 24 H      0.7981     1.0000     0.2019     1.0016     1.0016     0.0000
 25 O      8.6340     8.0000    -0.6340     1.8790     1.8790     0.0000
 26 H      0.7126     1.0000     0.2874     0.9365     0.9365     0.0000
 27 H      0.7153     1.0000     0.2847     0.9486     0.9486     0.0000
 28 O      8.6289     8.0000    -0.6289     2.0732     2.0732     0.0000
 29 H      0.6614     1.0000     0.3386     0.8906     0.8906    -0.0000
 30 H      0.7329     1.0000     0.2671     0.9475     0.9475     0.0000
 31 O      8.4945     8.0000    -0.4945     1.8822     1.8822     0.0000
 32 H      0.7216     1.0000     0.2784     0.9692     0.9692     0.0000
 33 H      0.7719     1.0000     0.2281     0.9714     0.9714     0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0767 B(  0-C ,  2-H ) :   1.0091 B(  0-C ,  3-C ) :   0.7230 
B(  0-C , 14-O ) :   0.7310 B(  3-C ,  4-H ) :   1.0078 B(  3-C ,  5-H ) :   1.0291 
B(  3-C ,  6-C ) :   0.7390 B(  6-C ,  7-H ) :   0.9854 B(  6-C ,  8-H ) :   0.9596 
B(  6-C ,  9-C ) :   0.8615 B(  9-C , 10-H ) :   1.0203 B(  9-C , 11-H ) :   0.9830 
B(  9-C , 12-O ) :   0.8078 B( 12-O , 13-H ) :   0.8623 B( 14-O , 15-H ) :   0.9241 
B( 16-O , 17-H ) :   0.9044 B( 16-O , 18-H ) :   0.9334 B( 19-O , 20-H ) :   0.9348 
B( 19-O , 21-H ) :   0.8237 B( 22-O , 23-H ) :   0.9800 B( 22-O , 24-H ) :   0.9951 
B( 25-O , 26-H ) :   0.9187 B( 25-O , 27-H ) :   0.8931 B( 28-O , 29-H ) :   0.9392 
B( 28-O , 30-H ) :   0.9260 B( 28-O , 67-O ) :   0.1320 B( 31-O , 32-H ) :   0.9056 
B( 31-O , 33-H ) :   0.9525 B( 34-O , 35-H ) :   0.8737 B( 34-O , 36-H ) :   0.9569 
B( 37-O , 38-H ) :   0.9618 B( 37-O , 39-H ) :   0.8578 B( 40-O , 41-H ) :   0.8914 
B( 40-O , 42-H ) :   0.9492 B( 43-O , 44-H ) :   0.8629 B( 43-O , 45-H ) :   0.9121 
B( 46-O , 47-H ) :   0.8761 B( 46-O , 48-H ) :   0.8848 B( 49-O , 50-H ) :   0.9595 
B( 49-O , 51-H ) :   0.9067 B( 52-O , 53-H ) :   0.8680 B( 52-O , 54-H ) :   0.9799 
B( 55-O , 56-H ) :   0.9105 B( 55-O , 57-H ) :   0.9299 B( 58-O , 59-H ) :   0.9507 
B( 58-O , 60-H ) :   0.9544 B( 61-O , 62-H ) :   0.8787 B( 61-O , 63-H ) :   0.8441 
B( 64-O , 65-H ) :   0.9322 B( 64-O , 66-H ) :   0.9505 B( 67-O , 68-H ) :   0.9756 
B( 67-O , 69-H ) :   0.9078 B( 70-O , 71-H ) :   0.9209 B( 70-O , 72-H ) :   0.9270 
B( 73-O , 74-H ) :   0.9814 B( 73-O , 75-H ) :   0.9537 B( 76-O , 77-H ) :   0.9346 
B( 76-O , 78-H ) :   0.9539 B( 79-O , 80-H ) :   0.9217 B( 79-O , 81-H ) :   0.9929 
B( 82-O , 83-H ) :   0.9085 B( 82-O , 84-H ) :   0.9170 B( 85-O , 86-H ) :   0.8935 
B( 85-O , 87-H ) :   0.9496 B( 88-O , 89-H ) :   0.9461 B( 88-O , 90-H ) :   0.9656 
B( 91-O , 92-H ) :   0.9205 B( 91-O , 93-H ) :   0.8961 B( 94-O , 95-H ) :   0.9079 
B( 94-O , 96-H ) :   0.9237 B( 97-O , 98-H ) :   0.8999 B( 97-O , 99-H ) :   0.9303 
B(100-O ,101-H ) :   0.9012 B(100-O ,102-H ) :   0.9712 

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

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

Total SCF time: 0 days 0 hours 9 min 25 sec 

Total time                  ....     565.804 sec
Sum of individual times     ....     549.033 sec  ( 97.0%)

Fock matrix formation       ....     486.088 sec  ( 85.9%)
  Split-RI-J                ....      39.946 sec  (  8.2% of F)
  Chain of spheres X        ....     411.672 sec  ( 84.7% of F)
  XC integration            ....      27.894 sec  (  5.7% of F)
    Basis function eval.    ....       4.986 sec  ( 17.9% of XC)
    Density eval.           ....      11.349 sec  ( 40.7% of XC)
    XC-Functional eval.     ....       0.272 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.052 sec  ( 25.3% of XC)
Diagonalization             ....       9.829 sec  (  1.7%)
Density matrix formation    ....       1.872 sec  (  0.3%)
Population analysis         ....       3.199 sec  (  0.6%)
Initial guess               ....       5.120 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.511 sec  (  1.9%)
SOSCF solution              ....       9.847 sec  (  1.7%)
Grid generation             ....      22.568 sec  (  4.0%)

Maximum memory used throughout the entire SCF-calculation: 1029.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2693.392652438276
-------------------------   --------------------



           ************************************************************
           *        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                  ...  622
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 ( 21.9 sec)
RI-J gradient            (SHARK) ... done (  9.3 sec)
COSX-gradient                    ... done (111.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :   -0.002107465    0.028765046   -0.016943714
   2   H   :   -0.010100398   -0.011278483    0.013976042
   3   H   :    0.006315664    0.002363626    0.007493801
   4   C   :    0.036111869    0.011566254    0.024832996
   5   H   :    0.003063195   -0.010382332   -0.004448694
   6   H   :   -0.018328173   -0.004147575   -0.004227123
   7   C   :   -0.027021618   -0.025760995   -0.022253057
   8   H   :   -0.002408076   -0.014000801    0.004641548
   9   H   :   -0.023226408    0.019049768    0.001919540
  10   C   :    0.024918372    0.003325474    0.008128232
  11   H   :    0.007837015    0.004211758   -0.000978427
  12   H   :    0.017566168   -0.007124740   -0.009573620
  13   O   :    0.001825167    0.011242931    0.017537347
  14   H   :   -0.016659811    0.000340924   -0.021207174
  15   O   :   -0.013231160    0.025713458   -0.008980143
  16   H   :    0.002682367   -0.037945745    0.006110233
  17   O   :    0.003027892   -0.004184687    0.002224808
  18   H   :   -0.001043858    0.000241406   -0.001899560
  19   H   :   -0.005635408   -0.001957431   -0.003713942
  20   O   :    0.010376325    0.005687689    0.020766269
  21   H   :    0.002070617    0.003883683   -0.003743405
  22   H   :   -0.005587076   -0.005161104   -0.018317860
  23   O   :    0.013901753   -0.012698294   -0.005747658
  24   H   :   -0.019216413    0.022653818    0.006904783
  25   H   :    0.005830085   -0.004865174    0.000042885
  26   O   :   -0.011359709    0.007122967   -0.044233196
  27   H   :    0.003434329    0.001274391    0.012204727
  28   H   :    0.007119259   -0.010949152    0.040092119
  29   O   :    0.019787272   -0.010863226    0.013873609
  30   H   :   -0.028218262    0.005812675   -0.011805267
  31   H   :    0.007499910    0.003735054    0.003937832
  32   O   :   -0.007621077   -0.015414028    0.010848863
  33   H   :   -0.002481242    0.003297203   -0.001491035
  34   H   :    0.010773751   -0.000942239   -0.001819851
  35   O   :    0.002145353   -0.031335031   -0.002636039
  36   H   :    0.007057321    0.036973854   -0.001752444
  37   H   :   -0.013282798    0.002934717    0.005094628
  38   O   :    0.015215238   -0.031239638    0.009859606
  39   H   :   -0.012153883    0.003639576   -0.001689829
  40   H   :   -0.003881284    0.020515470   -0.009954740
  41   O   :    0.028805559   -0.013910405   -0.013047826
  42   H   :   -0.023524533    0.002634169    0.008647864
  43   H   :   -0.009296879    0.011030281   -0.002622947
  44   O   :    0.016259677    0.013129161   -0.003350534
  45   H   :    0.007085097    0.005642678   -0.000606996
  46   H   :    0.002399110   -0.008403970    0.011485395
  47   O   :   -0.003095417   -0.007933786    0.003563506
  48   H   :    0.004150020   -0.009590744    0.000998527
  49   H   :    0.002250490    0.011429047   -0.008559668
  50   O   :   -0.003898458    0.020008630    0.024557534
  51   H   :   -0.005929035    0.003981675   -0.041625675
  52   H   :    0.011006264    0.009238477    0.016250874
  53   O   :    0.017071825    0.023898509   -0.033585924
  54   H   :    0.005433164   -0.017230839   -0.005952059
  55   H   :   -0.005426170   -0.016717650    0.028711789
  56   O   :    0.008378198   -0.013487730   -0.007493978
  57   H   :   -0.012725967    0.017079996    0.009061716
  58   H   :   -0.005911267   -0.006162822    0.001445740
  59   O   :    0.007955685   -0.000199070    0.010956588
  60   H   :   -0.000951950   -0.012213676   -0.009697329
  61   H   :   -0.010974954    0.007082566   -0.003697677
  62   O   :    0.008144462    0.030493564    0.043228121
  63   H   :   -0.003477675   -0.003995638   -0.003213249
  64   H   :   -0.003205282   -0.017108612   -0.018354329
  65   O   :   -0.030128710    0.023476088    0.033413775
  66   H   :    0.019140573   -0.018822240   -0.030548967
  67   H   :    0.006131205    0.000974086   -0.005165925
  68   O   :   -0.018646547   -0.037366679   -0.003017344
  69   H   :    0.022205309    0.039289128   -0.009581059
  70   H   :    0.001559677   -0.000407468    0.011106301
  71   O   :   -0.009882834    0.010462970   -0.018842569
  72   H   :    0.011271184   -0.013020771    0.006684569
  73   H   :    0.003672198   -0.005757655    0.004679993
  74   O   :    0.038662611    0.008504213   -0.012533473
  75   H   :   -0.055308527    0.006576569    0.034002961
  76   H   :    0.008639731   -0.020767327   -0.026022074
  77   O   :   -0.004327603    0.025446847   -0.007428239
  78   H   :   -0.013381010   -0.008400557    0.000418718
  79   H   :    0.024342773   -0.019396610    0.012935324
  80   O   :    0.029145616   -0.014480931   -0.011367974
  81   H   :   -0.012092796   -0.005714342   -0.000507394
  82   H   :   -0.012507733    0.024441421    0.007759290
  83   O   :   -0.039070333    0.015663996    0.000614975
  84   H   :    0.014947981    0.003647489   -0.006753759
  85   H   :    0.017271330   -0.020541201    0.010570991
  86   O   :   -0.011182318    0.008080494    0.003746378
  87   H   :    0.003327130    0.002931240   -0.003606823
  88   H   :    0.015540842   -0.013907532   -0.006642270
  89   O   :    0.008807362   -0.005071498    0.004518320
  90   H   :    0.009908495   -0.016943024   -0.012679321
  91   H   :   -0.003548338    0.011649634    0.007550395
  92   O   :   -0.024442238   -0.011504479   -0.015063025
  93   H   :    0.003093322   -0.001547521   -0.002930626
  94   H   :    0.013309576    0.005996099    0.008870581
  95   O   :   -0.008540853   -0.026810888   -0.011440156
  96   H   :    0.005797106   -0.002070901   -0.003360271
  97   H   :   -0.001050274    0.018723505    0.010249362
  98   O   :   -0.037892236    0.011216649    0.003130005
  99   H   :    0.031625907   -0.014023288    0.004216196
 100   H   :    0.010972875    0.010866792   -0.015596665
 101   O   :   -0.016171255   -0.016573317    0.024312950
 102   H   :    0.012568227    0.000788816   -0.004041258
 103   H   :    0.011235548    0.016408389   -0.022733544
 104   Q   :    0.197582759    0.209344920   -0.038739587
 105   Q   :   -0.109741242   -0.054919080    0.247231343
 106   Q   :   -0.078777332   -0.154721118   -0.213774292
 107   Q   :    0.009080166   -0.128388944    0.233552788
 108   Q   :    0.158075049   -0.037875677   -0.244296826
 109   Q   :   -0.168922699    0.157828139    0.001264115
 110   Q   :   -0.083281442   -0.184359455   -0.140543457
 111   Q   :    0.016205522    0.046542982    0.272173475
 112   Q   :    0.071014021    0.146007873   -0.129140459
 113   Q   :   -0.161328914    0.253364496    0.103716473
 114   Q   :    0.215382695    0.065490985   -0.212187016
 115   Q   :   -0.054164418   -0.318433874    0.106012787
 116   Q   :    0.091063572   -0.243570183    0.116849617
 117   Q   :   -0.209434473    0.018707162   -0.199776748
 118   Q   :    0.121372060    0.215937229    0.086524611
 119   Q   :    0.196705506    0.178501192   -0.002292763
 120   Q   :   -0.086569872   -0.162014438   -0.211672299
 121   Q   :   -0.118321523   -0.009265353    0.210438308
 122   Q   :   -0.215778618    0.114397324   -0.188020643
 123   Q   :    0.187044973    0.178248529    0.139602986
 124   Q   :    0.037039067   -0.298499304    0.046312310
 125   Q   :   -0.037498847    0.266073459    0.109507757
 126   Q   :   -0.204649191   -0.156002387   -0.078476768
 127   Q   :    0.242413224   -0.106678921   -0.030767724
 128   Q   :   -0.265126401   -0.082597872   -0.022696054
 129   Q   :    0.217170345   -0.134489934   -0.004186299
 130   Q   :    0.042074156    0.207597370    0.015641009
 131   Q   :   -0.260254963    0.002218750   -0.040542520
 132   Q   :    0.164216499   -0.210081726    0.021800160
 133   Q   :    0.100940152    0.208985894    0.006569862
 134   Q   :    0.018734076    0.090989140    0.268836982
 135   Q   :   -0.188237095   -0.200811187   -0.069695230
 136   Q   :    0.180038408    0.113822391   -0.189087155
 137   Q   :   -0.190006325    0.171285507   -0.039382826
 138   Q   :    0.131531410   -0.059227406    0.261266580
 139   Q   :    0.057746229   -0.111052917   -0.222182956
 140   Q   :   -0.135322517    0.194281503    0.143089152
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 420   Q   :    0.189125678   -0.044727573   -0.200078976
 421   Q   :   -0.209783843    0.211776590   -0.026893155
 422   Q   :    0.009172569   -0.270301980   -0.012299504
 423   Q   :    0.220358895    0.200934726    0.049117278
 424   Q   :   -0.218114909    0.072527091   -0.034000190
 425   Q   :    0.081600730    0.002220200    0.255405114
 426   Q   :   -0.223088307    0.122227439   -0.118799316
 427   Q   :    0.143098399   -0.133647633   -0.130508123
 428   Q   :    0.199740898    0.087121269    0.152558390
 429   Q   :   -0.053183247    0.005058650   -0.234853470
 430   Q   :   -0.149256126   -0.093413776    0.085298652
 431   Q   :    0.117526015   -0.187410951   -0.160363076
 432   Q   :   -0.058334031    0.261636816   -0.020719324
 433   Q   :   -0.057667532   -0.089724430    0.189508777
 434   Q   :   -0.140979649   -0.182183622    0.210770417
 435   Q   :   -0.134395968    0.019606484   -0.278567455
 436   Q   :    0.271745230    0.169455639    0.070665319
 437   Q   :    0.112736900    0.045625037   -0.283292478
 438   Q   :   -0.244392948   -0.134550840    0.029125586
 439   Q   :    0.134810215    0.088881627    0.243015093
 440   Q   :    0.030501472    0.137318497   -0.265312638
 441   Q   :   -0.245051058   -0.095085421    0.104989252
 442   Q   :    0.213988369   -0.042869149    0.155716130
 443   Q   :   -0.176397839    0.214479934    0.082295026
 444   Q   :   -0.027950757   -0.184362410   -0.223314852
 445   Q   :    0.197033679   -0.023323073    0.131386730
 446   Q   :    0.000356832    0.145156598    0.224147478
 447   Q   :    0.153032622    0.057292284   -0.226940210
 448   Q   :   -0.144884419   -0.196392219    0.002980527
 449   Q   :    0.259874262   -0.090400403    0.133020993
 450   Q   :   -0.046688390   -0.067972815   -0.248707697
 451   Q   :   -0.206382254    0.157831570    0.119409101
 452   Q   :    0.010942041    0.018769801   -0.294277382
 453   Q   :   -0.047537819    0.209284382    0.176771697
 454   Q   :    0.030085249   -0.232066785    0.124963915
 455   Q   :    0.118262885    0.174873083   -0.165051485
 456   Q   :   -0.081059420   -0.246696488   -0.109840760
 457   Q   :   -0.047763970    0.081427148    0.278862296
 458   Q   :    0.047517951    0.260231438   -0.075219708
 459   Q   :    0.166712425   -0.243455633   -0.074449267
 460   Q   :   -0.208462650   -0.023739288    0.140738156
 461   Q   :   -0.122034863   -0.203999534   -0.178343604
 462   Q   :    0.227720327    0.114313692   -0.036043569
 463   Q   :   -0.108894577    0.074649825    0.232248636
 464   Q   :    0.142573256   -0.191878098   -0.142569030
 465   Q   :   -0.041941665    0.277496790   -0.060469123
 466   Q   :   -0.110039316   -0.087650207    0.193147394
 467   Q   :    0.064912468    0.098429788    0.263415627
 468   Q   :    0.027954689    0.133211847   -0.249734092
 469   Q   :   -0.080820376   -0.227705873   -0.013245357
 470   Q   :   -0.090080777    0.030140528    0.229714948
 471   Q   :    0.014606645   -0.217598048   -0.204546561
 472   Q   :    0.072762383    0.193150443   -0.030536053
 473   Q   :    0.080573017    0.230008667   -0.173086812
 474   Q   :   -0.084421594   -0.260150036   -0.092356731
 475   Q   :    0.012826088    0.024414650    0.268616361
 476   Q   :   -0.069064279    0.156946347    0.215455796
 477   Q   :    0.218087542   -0.067471842   -0.106964031
 478   Q   :   -0.149814926   -0.084061160   -0.098119665
 479   Q   :    0.096246097   -0.270572080    0.006610485
 480   Q   :   -0.091396607    0.145760974    0.222648692
 481   Q   :   -0.000957975    0.124384036   -0.220919944
 482   Q   :    0.148073489    0.289953890    0.024421148
 483   Q   :   -0.309947408   -0.040448479    0.023269694
 484   Q   :    0.161143326   -0.251370752   -0.052527994
 485   Q   :   -0.180921513   -0.164525049    0.036475893
 486   Q   :    0.237665273   -0.002318731   -0.040887957
 487   Q   :   -0.051249791    0.156657466   -0.001257086
 488   Q   :   -0.039428050    0.082808581    0.253424883
 489   Q   :   -0.050805144   -0.219609397   -0.136941300
 490   Q   :    0.078512241    0.137078898   -0.114366232
 491   Q   :    0.108920270   -0.261623415   -0.020382287
 492   Q   :    0.142962871    0.224853399    0.018227090
 493   Q   :   -0.261458209    0.037659394   -0.001310695
 494   Q   :    0.055071147   -0.256852377   -0.038261232
 495   Q   :    0.187504318    0.169596873    0.178386302
 496   Q   :   -0.232062662    0.096733527   -0.143337371
 497   Q   :   -0.085928161   -0.222878530   -0.148229677
 498   Q   :   -0.108436130    0.045359064    0.299731569
 499   Q   :    0.198952033    0.178890312   -0.147893750
 500   Q   :   -0.005114050    0.271738599    0.004821446
 501   Q   :   -0.195165880   -0.184097515   -0.034457645
 502   Q   :    0.197360208   -0.079607937    0.027320384
 503   Q   :    0.221424038   -0.131969577   -0.157922942
 504   Q   :    0.027959547    0.077783165    0.261888203
 505   Q   :   -0.246626058    0.049760926   -0.104530000
 506   Q   :   -0.095866841   -0.251709024    0.088930949
 507   Q   :    0.089160626    0.056419147   -0.212256068
 508   Q   :    0.002232551    0.182395682    0.130537958
 509   Q   :   -0.054546581    0.253344590    0.115427492
 510   Q   :    0.077309133   -0.234087685    0.102851929
 511   Q   :   -0.024028699   -0.007544789   -0.223490371
 512   Q   :    0.068253647   -0.118242695    0.245854323
 513   Q   :    0.079624210    0.214963497   -0.100034008
 514   Q   :   -0.158740702   -0.113379438   -0.132644734
 515   Q   :    0.041492164    0.291619162    0.035280767
 516   Q   :    0.144367152   -0.149401329   -0.190412386
 517   Q   :   -0.187948011   -0.142145706    0.159631735
 518   Q   :    0.048369689    0.267488698   -0.078876361
 519   Q   :    0.163736299   -0.165633248    0.148049701
 520   Q   :   -0.221678549   -0.109702800   -0.071683359
 521   Q   :    0.113802156    0.115925816    0.235103686
 522   Q   :   -0.055056216   -0.303903906   -0.009445267
 523   Q   :   -0.038909720    0.186677060   -0.225217312
 524   Q   :    0.229784002    0.032792393    0.165034769
 525   Q   :   -0.251014456   -0.154105214    0.063002626
 526   Q   :    0.020479905    0.126637584   -0.229527387
 527   Q   :   -0.130987600   -0.212572154    0.125305547
 528   Q   :    0.062660590    0.029764871   -0.286005077
 529   Q   :    0.060489286    0.185525641    0.143004511
 530   Q   :   -0.224879899    0.002108644   -0.132936524
 531   Q   :    0.246373239    0.145417032   -0.088672092
 532   Q   :   -0.018336939   -0.143396447    0.226300032
 533   Q   :   -0.070945888   -0.018510748    0.277646388
 534   Q   :    0.184526699    0.224663827   -0.091221824
 535   Q   :   -0.106957468   -0.204948027   -0.194163433
 536   Q   :   -0.267912639   -0.022861437   -0.109578159
 537   Q   :    0.214459049    0.114149446   -0.071350600
 538   Q   :    0.054460623   -0.098594526    0.188325723
 539   Q   :    0.132089712   -0.228432818    0.131863530
 540   Q   :   -0.289839856    0.011884818   -0.054708704
 541   Q   :    0.157347241    0.225280905   -0.076332508
 542   Q   :   -0.103932597    0.253530895    0.025606898
 543   Q   :    0.265154967   -0.101155823    0.040263430
 544   Q   :   -0.160265013   -0.147871915   -0.072801482
 545   Q   :   -0.276795116    0.028545991    0.065341441
 546   Q   :    0.088933707   -0.184657958   -0.209245834
 547   Q   :    0.189249291    0.150533640    0.142368390
 548   Q   :    0.203579393   -0.060099583   -0.166789197
 549   Q   :   -0.137315952   -0.168971964    0.116598946
 550   Q   :   -0.070586375    0.232122443    0.050026897
 551   Q   :   -0.146203461   -0.159399711   -0.207199226
 552   Q   :    0.251324496    0.079058500    0.027949527
 553   Q   :   -0.119434889    0.083764213    0.175646771
 554   Q   :    0.225362515    0.134660620    0.017087670
 555   Q   :   -0.063493937   -0.212458004   -0.191847135
 556   Q   :   -0.160667989    0.072409533    0.174465654
 557   Q   :   -0.255990059    0.053072132    0.190047602
 558   Q   :    0.227063128    0.199029749    0.000116454
 559   Q   :    0.020614520   -0.247741054   -0.185650389
 560   Q   :    0.226919303   -0.188848135   -0.083530202
 561   Q   :   -0.217097273   -0.063470629    0.170216694
 562   Q   :   -0.014524616    0.239385312   -0.090583694
 563   Q   :    0.235782203   -0.147253822   -0.027849148
 564   Q   :   -0.096182556    0.081567847    0.212659228
 565   Q   :   -0.138929966    0.062743275   -0.189463388
 566   Q   :   -0.129203711    0.230194226   -0.032084993
 567   Q   :    0.019695315   -0.162328752    0.216667726
 568   Q   :    0.099285742   -0.076028192   -0.181231103
 569   Q   :   -0.132083450    0.249439332   -0.040670884
 570   Q   :    0.189874275   -0.104797908   -0.218767153
 571   Q   :   -0.052974225   -0.151675158    0.269139118
 572   Q   :    0.050165103   -0.249686079   -0.037125216
 573   Q   :    0.203889539    0.236366993    0.034987424
 574   Q   :   -0.263136745    0.018358271    0.009754948
 575   Q   :   -0.190858221   -0.260480136   -0.030003976
 576   Q   :   -0.056809600    0.251187527   -0.101485359
 577   Q   :    0.249911746    0.001496418    0.134198409
 578   Q   :   -0.014945909   -0.046617324   -0.233895210
 579   Q   :   -0.234218872    0.072910091    0.129185184
 580   Q   :    0.251569203   -0.003328918    0.112330175
 581   Q   :   -0.043893657   -0.159206975   -0.230897730
 582   Q   :    0.053378415    0.302373795   -0.039005307
 583   Q   :   -0.004314033   -0.134550683    0.272990847
 584   Q   :   -0.085304361   -0.168415563    0.195190054
 585   Q   :    0.244233986   -0.008764365   -0.140529832
 586   Q   :   -0.158462936    0.182723164   -0.061711083
 587   Q   :    0.136097997   -0.075562022    0.250409964
 588   Q   :   -0.245440080   -0.037445067   -0.057628915
 589   Q   :    0.103283190    0.103397037   -0.176854872
 590   Q   :   -0.049546190    0.256027144    0.041210490
 591   Q   :   -0.039223647   -0.152095793   -0.181013724
 592   Q   :    0.083746626   -0.093902091    0.146306187
 593   Q   :    0.056447274   -0.241085194   -0.089981440
 594   Q   :   -0.100209111    0.184542856   -0.132318089
 595   Q   :    0.044502925    0.058811490    0.221622347
 596   Q   :   -0.252768188   -0.144746949   -0.068856607
 597   Q   :    0.265901340   -0.062627600   -0.120726415
 598   Q   :   -0.002119416    0.191780537    0.181094705
 599   Q   :   -0.078282691   -0.121558784    0.266620182
 600   Q   :   -0.210854855    0.089345246   -0.173569761
 601   Q   :    0.288997972    0.031511236   -0.081549951
 602   Q   :    0.170667411    0.132934351    0.132235773
 603   Q   :    0.073943064   -0.119579213   -0.254552019
 604   Q   :   -0.252307305   -0.013332460    0.121977188
 605   Q   :    0.093188510   -0.238969866   -0.149651594
 606   Q   :   -0.115685489   -0.006287210    0.253915035
 607   Q   :    0.019470876    0.254886015   -0.101561397
 608   Q   :   -0.214050588    0.135605118    0.133709008
 609   Q   :    0.079487122    0.056770431   -0.261869137
 610   Q   :    0.128154538   -0.182341385    0.140792512
 611   Q   :    0.068997666    0.234738939    0.177752369
 612   Q   :    0.188843656   -0.211028041   -0.113574703
 613   Q   :   -0.263665286   -0.015382559   -0.064156716
 614   Q   :   -0.234260602    0.176501355   -0.084261198
 615   Q   :    0.012990129   -0.190727600    0.221618401
 616   Q   :    0.213808559    0.021156619   -0.144284928
 617   Q   :    0.266167163   -0.072357042    0.086917231
 618   Q   :   -0.125839043   -0.064908182   -0.220740508
 619   Q   :   -0.130642041    0.136337534    0.134245804
 620   Q   :    0.098087151    0.241698317   -0.120326732
 621   Q   :    0.019797179   -0.252480136   -0.102207391
 622   Q   :   -0.115047184    0.008972340    0.216418561

Difference to translation invariance:
           :   -0.0003109518   -0.0006087712   -0.0007511104

Difference to rotation invariance:
           :   -0.0001336745    0.0048616113   -0.0017381160

Norm of the cartesian gradient     ...    6.2728635241
RMS gradient                       ...    0.1452145118
MAX gradient                       ...    0.3381656507

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

Total SCF gradient time            ...      177.909 sec

One electron gradient       ....      21.896 sec  ( 12.3%)
RI-J Coulomb gradient       ....       9.332 sec  (  5.2%)
COSX gradient               ....     111.065 sec  ( 62.4%)
XC gradient                 ....      13.642 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 751.2 MB

                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final010.orca.gbw
Electron density                                ... final010.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.302831, 21.674128 22.884979)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.14019       2.58996      -0.84827
Nuclear contribution   :      1.38228      -8.01766     -11.21056
                        -----------------------------------------
Total Dipole Moment    :      0.24209      -5.42770     -12.05882
                        -----------------------------------------
Magnitude (a.u.)       :     13.22625
Magnitude (Debye)      :     33.61846



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002160     0.001252     0.001195 
Rotational constants in MHz :    64.758935    37.543323    35.833525 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.032427   -12.824953     3.233155 
x,y,z [Debye]:     0.082423   -32.598439     8.218026 

 

Timings for individual modules:

Sum of individual times         ...      763.903 sec (=  12.732 min)
GTO integral calculation        ...       12.354 sec (=   0.206 min)   1.6 %
SCF iterations                  ...      569.793 sec (=   9.497 min)  74.6 %
SCF Gradient evaluation         ...      181.755 sec (=   3.029 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 52 seconds 466 msec
