
                                 *****************
                                 * 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 = final037.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  10.25  11.41  12.65  #1
| 28>   H  9.48  11.64  11.94  #2
| 29>   H  10.69  12.38  12.87  #3
| 30>   C  11.21  10.24  12.09  #4
| 31>   H  12.05  9.99  12.78  #5
| 32>   H  10.64  9.26  12.13  #6
| 33>   C  11.78  10.52  10.75  #7
| 34>   H  12.38  9.72  10.35  #8
| 35>   H  12.5  11.37  10.89  #9
| 36>   C  10.86  10.92  9.72  #10
| 37>   H  10.24  11.76  9.88  #11
| 38>   H  10.21  10.12  9.39  #12
| 39>   O  11.58  11.18  8.47  #13
| 40>   H  10.9  11.25  7.81  #14
| 41>   O  9.52  11.02  13.82  #15
| 42>   H  9.14  10.15  13.73  #16
| 43>   O  7.86  11.85  10.21  #17
| 44>   H  7.23  11.14  10.28  #18
| 45>   H  7.59  12.64  10.71  #19
| 46>   O  11.39  10.29  15.94  #20
| 47>   H  11.12  9.45  16.32  #21
| 48>   H  10.93  10.41  15.1  #22
| 49>   O  13.89  12.72  9.2  #23
| 50>   H  13.01  12.31  9.23  #24
| 51>   H  14.28  12.83  10.05  #25
| 52>   O  11.53  14.77  11.79  #26
| 53>   H  11.12  14.85  10.88  #27
| 54>   H  10.81  14.74  12.48  #28
| 55>   O  9.72  11.07  6.23  #29
| 56>   H  10.48  11.53  5.88  #30
| 57>   H  9.09  11.76  6.47  #31
| 58>   O  8.5  13.1  7.59  #32
| 59>   H  8.21  12.62  8.42  #33
| 60>   H  9.23  13.54  8.03  #34
| 61>   O  9.54  7.52  9.72  #35
| 62>   H  8.87  7.99  9.12  #36
| 63>   H  9.06  7.42  10.57  #37
| 64>   O  11.4  12.5  17.55  #38
| 65>   H  12.04  13.24  17.48  #39
| 66>   H  11.31  11.91  16.78  #40
| 67>   O  10.46  7.99  17.12  #41
| 68>   H  9.73  8.34  17.63  #42
| 69>   H  11.34  7.92  17.57  #43
| 70>   O  13.35  16.71  11.93  #44
| 71>   H  13.64  17.12  12.74  #45
| 72>   H  12.51  16.22  12.03  #46
| 73>   O  11.9  7.39  8.47  #47
| 74>   H  11.08  7.57  8.93  #48
| 75>   H  12.3  8.26  8.43  #49
| 76>   O  13.71  9.45  7.82  #50
| 77>   H  14.2  9.55  8.64  #51
| 78>   H  13.05  10.15  7.9  #52
| 79>   O  6.07  9.19  10.11  #53
| 80>   H  5.36  9.8  10.01  #54
| 81>   H  6.32  9.06  9.17  #55
| 82>   O  7.27  9.22  14.57  #56
| 83>   H  7.2  8.95  13.65  #57
| 84>   H  7.74  8.48  15.01  #58
| 85>   O  7.92  10.83  16.69  #59
| 86>   H  7.61  10.41  15.92  #60
| 87>   H  8.06  10.16  17.39  #61
| 88>   O  13.46  13.03  14.14  #62
| 89>   H  13.78  13.25  13.26  #63
| 90>   H  12.85  13.8  14.25  #64
| 91>   O  14.31  13.67  11.57  #65
| 92>   H  15.2  13.76  11.83  #66
| 93>   H  13.91  14.62  11.66  #67
| 94>   O  11.93  12.29  5.16  #68
| 95>   H  12.73  11.92  5.53  #69
| 96>   H  11.92  12.08  4.21  #70
| 97>   O  11.76  6.83  11.55  #71
| 98>   H  11.28  7.38  10.95  #72
| 99>   H  12.09  6.1  11.01  #73
|100>   O  9.53  14.68  13.56  #74
|101>   H  9.37  14.21  14.39  #75
|102>   H  8.87  15.31  13.61  #76
|103>   O  14.49  14.64  7.61  #77
|104>   H  13.76  15.26  7.58  #78
|105>   H  14.27  14.03  8.31  #79
|106>   O  7.85  9.4  7.53  #80
|107>   H  8.59  9.78  7.05  #81
|108>   H  7.89  8.49  7.29  #82
|109>   O  7.38  12.09  4.27  #83
|110>   H  8.15  11.58  4.42  #84
|111>   H  6.62  11.74  4.75  #85
|112>   O  6.94  14.58  10.74  #86
|113>   H  7.19  15.01  11.55  #87
|114>   H  6.04  14.25  10.79  #88
|115>   O  7.29  12.7  14.07  #89
|116>   H  7.52  13.37  13.4  #90
|117>   H  8.02  12.08  14.03  #91
|118>   O  13.76  10.03  14.65  #92
|119>   H  13.18  9.79  15.43  #93
|120>   H  13.44  10.91  14.45  #94
|121>   O  10.36  15.11  8.84  #95
|122>   H  10.97  15.45  8.2  #96
|123>   H  9.58  15.68  8.8  #97
|124>   Q  0.6645  5.02$  5.24$  10.69$
|125>   Q  0.6645  4.39$  5.48$  9.3$
|126>   Q  -1.3290  4.57$  5.67$  10.08$
|127>   Q  0.6645  0.97$  7.84$  16.75$
|128>   Q  0.6645  1.4$  9.18$  16.13$
|129>   Q  -1.3290  0.95$  8.7$  16.62$
|130>   Q  0.6645  5.53$  6.27$  5.31$
|131>   Q  0.6645  5.21$  6.99$  6.61$
|132>   Q  -1.3290  5.49$  6.36$  6.13$
|133>   Q  0.6645  13.27$  6.67$  1.46$
|134>   Q  0.6645  13.72$  5.51$  2.41$
|135>   Q  -1.3290  13.29$  6.19$  2.19$
|136>   Q  0.6645  19.06$  6.36$  7.06$
|137>   Q  0.6645  19.77$  6.19$  8.51$
|138>   Q  -1.3290  19.57$  6.53$  7.74$
|139>   Q  0.6645  11.88$  21.31$  14.19$
|140>   Q  0.6645  11.03$  20.19$  14.64$
|141>   Q  -1.3290  11.66$  20.51$  14.24$
|142>   Q  0.6645  4.13$  6.29$  3.84$
|143>   Q  0.6645  5.2$  6.05$  2.77$
|144>   Q  -1.3290  4.88$  6.44$  3.42$
|145>   Q  0.6645  0.27$  11.07$  10.15$
|146>   Q  0.6645  1.84$  11.35$  9.98$
|147>   Q  -1.3290  1.12$  10.93$  10.04$
|148>   Q  0.6645  15.87$  5.49$  19.09$
|149>   Q  0.6645  15.02$  5.12$  17.87$
|150>   Q  -1.3290  15.49$  4.93$  18.53$
|151>   Q  0.6645  5.4$  9.84$  3.99$
|152>   Q  0.6645  5.59$  8.43$  3.35$
|153>   Q  -1.3290  5.68$  9.28$  3.41$
|154>   Q  0.6645  7.04$  8.43$  11.48$
|155>   Q  0.6645  7.22$  7.17$  12.24$
|156>   Q  -1.3290  7.47$  7.9$  11.95$
|157>   Q  0.6645  10.82$  15.59$  15.22$
|158>   Q  0.6645  12.11$  15.28$  16.11$
|159>   Q  -1.3290  11.63$  15.39$  15.39$
|160>   Q  0.6645  5.96$  16.88$  15.71$
|161>   Q  0.6645  5.91$  15.5$  16.25$
|162>   Q  -1.3290  5.98$  16.31$  16.32$
|163>   Q  0.6645  9.94$  1.32$  10.43$
|164>   Q  0.6645  9.96$  1.8$  9.09$
|165>   Q  -1.3290  10.3$  1.67$  9.81$
|166>   Q  0.6645  4.67$  4.55$  7.18$
|167>   Q  0.6645  5.52$  3.58$  7.93$
|168>   Q  -1.3290  4.82$  3.99$  7.8$
|169>   Q  0.6645  18.22$  8.76$  13.73$
|170>   Q  0.6645  19.37$  7.79$  14.29$
|171>   Q  -1.3290  18.56$  8.05$  14.11$
|172>   Q  0.6645  6.33$  2.88$  10.97$
|173>   Q  0.6645  7.57$  2.88$  11.74$
|174>   Q  -1.3290  7.11$  2.64$  11.1$
|175>   Q  0.6645  13.95$  8.89$  6.28$
|176>   Q  0.6645  13.32$  8.85$  4.92$
|177>   Q  -1.3290  13.95$  8.74$  5.44$
|178>   Q  0.6645  13.12$  15.23$  18.13$
|179>   Q  0.6645  14$  14.27$  17.26$
|180>   Q  -1.3290  13.31$  14.71$  17.5$
|181>   Q  0.6645  15.19$  4.55$  3.95$
|182>   Q  0.6645  15.57$  4.31$  2.56$
|183>   Q  -1.3290  15.25$  4.11$  3.27$
|184>   Q  0.6645  10.62$  10.83$  20.2$
|185>   Q  0.6645  10.9$  11.98$  19.3$
|186>   Q  -1.3290  10.78$  11.61$  20.04$
|187>   Q  0.6645  9$  1.96$  15.73$
|188>   Q  0.6645  7.6$  1.37$  15.31$
|189>   Q  -1.3290  8.44$  1.5$  15.24$
|190>   Q  0.6645  14.62$  10.47$  0.91$
|191>   Q  0.6645  14.83$  10$  2.3$
|192>   Q  -1.3290  14.52$  9.95$  1.53$
|193>   Q  0.6645  10.92$  14.23$  0.91$
|194>   Q  0.6645  10.08$  13.26$  0.06$
|195>   Q  -1.3290  10.23$  13.96$  0.49$
|196>   Q  0.6645  16.69$  17.45$  14.54$
|197>   Q  0.6645  18.03$  16.66$  14.74$
|198>   Q  -1.3290  17.32$  17.05$  14.96$
|199>   Q  0.6645  4.28$  4.67$  16.03$
|200>   Q  0.6645  3.71$  3.5$  16.64$
|201>   Q  -1.3290  4.3$  4.07$  16.6$
|202>   Q  0.6645  6.28$  15.81$  13.59$
|203>   Q  0.6645  7.18$  16.98$  13.48$
|204>   Q  -1.3290  7.03$  16.16$  13.55$
|205>   Q  0.6645  20.14$  16.94$  10.88$
|206>   Q  0.6645  20.87$  15.81$  10.67$
|207>   Q  -1.3290  20.24$  16.17$  10.93$
|208>   Q  0.6645  10.37$  7.37$  4.73$
|209>   Q  0.6645  9.3$  6.55$  5.41$
|210>   Q  -1.3290  9.74$  6.81$  4.76$
|211>   Q  0.6645  17.02$  10.6$  7.46$
|212>   Q  0.6645  15.75$  11.46$  7.66$
|213>   Q  -1.3290  16.54$  11.32$  7.46$
|214>   Q  0.6645  7.83$  15.42$  5.83$
|215>   Q  0.6645  7.58$  14.64$  7.12$
|216>   Q  -1.3290  7.39$  15.21$  6.51$
|217>   Q  0.6645  17.59$  11.91$  5.84$
|218>   Q  0.6645  18.98$  11.27$  5.33$
|219>   Q  -1.3290  18.21$  11.68$  5.26$
|220>   Q  0.6645  5.59$  7.04$  0.81$
|221>   Q  0.6645  7.14$  7.46$  1.08$
|222>   Q  -1.3290  6.41$  7.31$  0.61$
|223>   Q  0.6645  12.51$  1.9$  9.19$
|224>   Q  0.6645  13.73$  2.13$  8.23$
|225>   Q  -1.3290  13.28$  1.76$  8.84$
|226>   Q  0.6645  3.86$  13.13$  15.45$
|227>   Q  0.6645  3.7$  11.74$  14.76$
|228>   Q  -1.3290  3.49$  12.55$  14.9$
|229>   Q  0.6645  8.85$  15.73$  0.78$
|230>   Q  0.6645  8.97$  17.31$  0.87$
|231>   Q  -1.3290  8.59$  16.54$  0.84$
|232>   Q  0.6645  16$  12.19$  2.12$
|233>   Q  0.6645  16.77$  12.52$  0.85$
|234>   Q  -1.3290  16.43$  12$  1.43$
|235>   Q  0.6645  11.51$  4.71$  19.25$
|236>   Q  0.6645  11.35$  5.42$  17.89$
|237>   Q  -1.3290  11.15$  5.2$  18.67$
|238>   Q  0.6645  15.8$  8.23$  1.46$
|239>   Q  0.6645  17.19$  7.37$  1.61$
|240>   Q  -1.3290  16.34$  7.55$  1.59$
|241>   Q  0.6645  15.73$  15.74$  8.81$
|242>   Q  0.6645  16.51$  15.99$  10.08$
|243>   Q  -1.3290  16.2$  16.21$  9.32$
|244>   Q  0.6645  7.59$  16.67$  7.79$
|245>   Q  0.6645  8.55$  17.75$  8.5$
|246>   Q  -1.3290  8.05$  17.03$  8.41$
|247>   Q  0.6645  15.67$  6.94$  3.4$
|248>   Q  0.6645  15.42$  7.3$  5.01$
|249>   Q  -1.3290  15.75$  6.85$  4.28$
|250>   Q  0.6645  3.75$  11.05$  8.44$
|251>   Q  0.6645  4.34$  12.15$  9.56$
|252>   Q  -1.3290  4.23$  11.37$  9.14$
|253>   Q  0.6645  4.3$  14.73$  9.66$
|254>   Q  0.6645  3.2$  13.88$  10.29$
|255>   Q  -1.3290  3.98$  14.17$  10.23$
|256>   Q  0.6645  16.25$  11.64$  12.78$
|257>   Q  0.6645  16.5$  11.33$  11.31$
|258>   Q  -1.3290  16.56$  11.78$  12$
|259>   Q  0.6645  3$  8.16$  18.43$
|260>   Q  0.6645  2.69$  6.62$  18.16$
|261>   Q  -1.3290  3.1$  7.3$  18.5$
|262>   Q  0.6645  18.81$  8.4$  7.92$
|263>   Q  0.6645  18.76$  9.44$  8.91$
|264>   Q  -1.3290  18.64$  9.14$  8.14$
|265>   Q  0.6645  12.29$  11.51$  1.89$
|266>   Q  0.6645  10.63$  11.39$  2.03$
|267>   Q  -1.3290  11.49$  11.36$  2.28$
|268>   Q  0.6645  16.04$  15.25$  17.73$
|269>   Q  0.6645  17$  14.15$  17.05$
|270>   Q  -1.3290  16.28$  14.47$  17.44$
|271>   Q  0.6645  15.53$  8.61$  11.07$
|272>   Q  0.6645  15.92$  8.24$  9.71$
|273>   Q  -1.3290  15.58$  8.75$  10.27$
|274>   Q  0.6645  11.56$  14.1$  5$
|275>   Q  0.6645  12.28$  15.4$  4.61$
|276>   Q  -1.3290  11.62$  14.95$  4.89$
|277>   Q  0.6645  15.7$  6.74$  21.5$
|278>   Q  0.6645  14.69$  6.91$  20.48$
|279>   Q  -1.3290  15.44$  6.74$  20.72$
|280>   Q  0.6645  17.22$  5.16$  6.23$
|281>   Q  0.6645  16.6$  5.17$  7.61$
|282>   Q  -1.3290  16.7$  4.85$  6.85$
|283>   Q  0.6645  7.01$  16.99$  18.32$
|284>   Q  0.6645  6.73$  17.36$  19.83$
|285>   Q  -1.3290  7.21$  17.28$  19.11$
|286>   Q  0.6645  18.28$  15.46$  11.39$
|287>   Q  0.6645  17.43$  14.22$  11.25$
|288>   Q  -1.3290  17.61$  14.99$  11.49$
|289>   Q  0.6645  13.32$  19.19$  9.86$
|290>   Q  0.6645  13.2$  17.86$  10.66$
|291>   Q  -1.3290  13.03$  18.4$  10.03$
|292>   Q  0.6645  16.78$  1.75$  10.61$
|293>   Q  0.6645  16$  1.09$  9.45$
|294>   Q  -1.3290  16.26$  1.73$  9.95$
|295>   Q  0.6645  2.03$  4.74$  11.89$
|296>   Q  0.6645  2.88$  5.68$  11.01$
|297>   Q  -1.3290  2.16$  5.4$  11.35$
|298>   Q  0.6645  21.05$  10.17$  6.36$
|299>   Q  0.6645  19.6$  10.31$  6.98$
|300>   Q  -1.3290  20.3$  10.58$  6.57$
|301>   Q  0.6645  3.7$  17.63$  15.39$
|302>   Q  0.6645  2.37$  17.01$  15.66$
|303>   Q  -1.3290  3.08$  17.16$  15.18$
|304>   Q  0.6645  12.02$  4.3$  15.88$
|305>   Q  0.6645  12.11$  5.41$  14.88$
|306>   Q  -1.3290  12.09$  5.11$  15.68$
|307>   Q  0.6645  12.66$  17.16$  6.76$
|308>   Q  0.6645  12.87$  17.29$  8.26$
|309>   Q  -1.3290  12.67$  16.9$  7.56$
|310>   Q  0.6645  19.25$  9.41$  15.74$
|311>   Q  0.6645  20.73$  9.93$  16.14$
|312>   Q  -1.3290  20.02$  9.81$  15.62$
|313>   Q  0.6645  15.73$  11.13$  15.44$
|314>   Q  0.6645  17.18$  11.02$  15.65$
|315>   Q  -1.3290  16.53$  11.25$  15.21$
|316>   Q  0.6645  4.72$  9.16$  16.79$
|317>   Q  0.6645  5.65$  9.07$  15.61$
|318>   Q  -1.3290  5.06$  8.8$  16.12$
|319>   Q  0.6645  1.59$  12.77$  15.97$
|320>   Q  0.6645  0.47$  12.95$  17.05$
|321>   Q  -1.3290  1$  13.17$  16.4$
|322>   Q  0.6645  5$  17.94$  13.41$
|323>   Q  0.6645  6.19$  18.72$  13.31$
|324>   Q  -1.3290  5.62$  18.37$  13.78$
|325>   Q  0.6645  5.2$  7.12$  18.9$
|326>   Q  0.6645  6.07$  7.04$  20.16$
|327>   Q  -1.3290  5.86$  6.85$  19.36$
|328>   Q  0.6645  5.97$  3.16$  19.28$
|329>   Q  0.6645  7.5$  3.1$  18.71$
|330>   Q  -1.3290  6.81$  2.9$  19.19$
|331>   Q  0.6645  13.12$  3.73$  6.16$
|332>   Q  0.6645  14.56$  4.01$  6.4$
|333>   Q  -1.3290  13.88$  3.63$  6.56$
|334>   Q  0.6645  8.91$  15.18$  16.28$
|335>   Q  0.6645  8.14$  16.24$  15.54$
|336>   Q  -1.3290  8.78$  15.95$  15.97$
|337>   Q  0.6645  4.21$  2.7$  10.79$
|338>   Q  0.6645  4.65$  2.08$  12$
|339>   Q  -1.3290  4.59$  2.75$  11.49$
|340>   Q  0.6645  13.37$  1.72$  11.1$
|341>   Q  0.6645  12.44$  1.23$  12.35$
|342>   Q  -1.3290  13.21$  1.43$  11.89$
|343>   Q  0.6645  6.46$  4.72$  12.94$
|344>   Q  0.6645  5.35$  5.89$  13.4$
|345>   Q  -1.3290  5.97$  5.47$  12.9$
|346>   Q  0.6645  8.95$  18.58$  13.74$
|347>   Q  0.6645  8.65$  19.24$  12.38$
|348>   Q  -1.3290  8.44$  18.84$  13.1$
|349>   Q  0.6645  18.86$  13.67$  4.76$
|350>   Q  0.6645  19.28$  14.87$  4.07$
|351>   Q  -1.3290  18.97$  14.46$  4.69$
|352>   Q  0.6645  5.32$  13.11$  16.81$
|353>   Q  0.6645  6.3$  13.45$  15.5$
|354>   Q  -1.3290  5.65$  13.52$  16.09$
|355>   Q  0.6645  13.59$  11.5$  20.06$
|356>   Q  0.6645  13.96$  11.45$  18.41$
|357>   Q  -1.3290  13.75$  11.14$  19.24$
|358>   Q  0.6645  5.48$  2.31$  16.18$
|359>   Q  0.6645  5.61$  0.88$  16.81$
|360>   Q  -1.3290  5.74$  1.5$  16.22$
|361>   Q  0.6645  8.33$  8.94$  19.42$
|362>   Q  0.6645  7.39$  7.84$  18.81$
|363>   Q  -1.3290  7.93$  8.52$  18.79$
|364>   Q  0.6645  4.53$  14.1$  13.94$
|365>   Q  0.6645  4.01$  15.57$  14.14$
|366>   Q  -1.3290  4.56$  14.95$  13.91$
|367>   Q  0.6645  11.06$  5.85$  7.52$
|368>   Q  0.6645  10.37$  4.59$  7.89$
|369>   Q  -1.3290  10.71$  5.12$  7.37$
|370>   Q  0.6645  13.46$  6.23$  12.9$
|371>   Q  0.6645  13.04$  4.74$  12.7$
|372>   Q  -1.3290  13.48$  5.4$  13.04$
|373>   Q  0.6645  12.69$  16.68$  20.44$
|374>   Q  0.6645  11.37$  16.26$  19.68$
|375>   Q  -1.3290  12.2$  16.44$  19.79$
|376>   Q  0.6645  9.53$  9.44$  21.42$
|377>   Q  0.6645  10.08$  8.29$  20.7$
|378>   Q  -1.3290  9.73$  9.04$  20.73$
|379>   Q  0.6645  3.48$  10.62$  18.55$
|380>   Q  0.6645  4.37$  9.58$  19.27$
|381>   Q  -1.3290  3.98$  9.94$  18.61$
|382>   Q  0.6645  5.63$  19.32$  10.46$
|383>   Q  0.6645  4.88$  20.62$  10.97$
|384>   Q  -1.3290  5.39$  20.16$  10.47$
|385>   Q  0.6645  3.57$  6.12$  14.41$
|386>   Q  0.6645  4.51$  6.83$  15.36$
|387>   Q  -1.3290  4.22$  6.2$  14.91$
|388>   Q  0.6645  6.75$  17.14$  10.11$
|389>   Q  0.6645  5.57$  17.13$  11.11$
|390>   Q  -1.3290  6.05$  17.45$  10.48$
|391>   Q  0.6645  16.37$  14.81$  5.34$
|392>   Q  0.6645  15.29$  14.16$  6.23$
|393>   Q  -1.3290  15.78$  14.26$  5.52$
|394>   Q  0.6645  10.03$  5.63$  14.54$
|395>   Q  0.6645  10.54$  5.94$  13.15$
|396>   Q  -1.3290  10.33$  5.44$  13.76$
|397>   Q  0.6645  7.16$  6.57$  6.82$
|398>   Q  0.6645  8.41$  6.19$  7.78$
|399>   Q  -1.3290  7.91$  6.68$  7.24$
|400>   Q  0.6645  14.37$  1.98$  14.03$
|401>   Q  0.6645  15.25$  2.3$  15.15$
|402>   Q  -1.3290  14.52$  2.06$  14.85$
|403>   Q  0.6645  19.86$  10.39$  13.61$
|404>   Q  0.6645  18.76$  11.19$  12.94$
|405>   Q  -1.3290  19.31$  10.56$  13.02$
|406>   Q  0.6645  14.15$  18.82$  16.16$
|407>   Q  0.6645  13.9$  19.56$  17.46$
|408>   Q  -1.3290  14.39$  19.2$  16.86$
|409>   Q  0.6645  17.51$  6.46$  4.8$
|410>   Q  0.6645  19.01$  5.86$  4.6$
|411>   Q  -1.3290  18.35$  6.23$  5.02$
|412>   Q  0.6645  1.36$  9.7$  12$
|413>   Q  0.6645  2.35$  8.65$  11.98$
|414>   Q  -1.3290  1.71$  9.04$  12.28$
|415>   Q  0.6645  8.77$  16.29$  19.46$
|416>   Q  0.6645  9.67$  15.39$  20.38$
|417>   Q  -1.3290  9.43$  15.75$  19.64$
|418>   Q  0.6645  5.58$  11.64$  13.17$
|419>   Q  0.6645  4.14$  11.69$  12.45$
|420>   Q  -1.3290  4.91$  11.37$  12.68$
|421>   Q  0.6645  4.77$  8.81$  11.91$
|422>   Q  0.6645  4.59$  7.33$  11.7$
|423>   Q  -1.3290  4.45$  8.05$  12.05$
|424>   Q  0.6645  4.29$  16$  12.17$
|425>   Q  0.6645  3.34$  17$  11.62$
|426>   Q  -1.3290  4.05$  16.75$  11.99$
|427>   Q  0.6645  13.78$  7.91$  18.02$
|428>   Q  0.6645  13.17$  9.34$  18.67$
|429>   Q  -1.3290  13.24$  8.46$  18.48$
|430>   Q  0.6645  13.12$  6.09$  8.91$
|431>   Q  0.6645  13.44$  4.79$  8.22$
|432>   Q  -1.3290  13.41$  5.31$  8.87$
|433>   Q  0.6645  7.94$  13.09$  18.55$
|434>   Q  0.6645  7.26$  11.74$  18.17$
|435>   Q  -1.3290  7.48$  12.39$  18.69$
|436>   Q  0.6645  15.26$  9.7$  19.64$
|437>   Q  0.6645  16.24$  8.42$  20.2$
|438>   Q  -1.3290  15.96$  9.14$  19.68$
|439>   Q  0.6645  8.62$  7.37$  2.82$
|440>   Q  0.6645  7.51$  8.47$  3.03$
|441>   Q  -1.3290  8.06$  7.99$  2.59$
|442>   Q  0.6645  8.19$  6.28$  21.13$
|443>   Q  0.6645  9.2$  5.81$  19.95$
|444>   Q  -1.3290  8.83$  5.83$  20.72$
|445>   Q  0.6645  15.31$  3.01$  11.93$
|446>   Q  0.6645  15.12$  3.98$  13.13$
|447>   Q  -1.3290  15.45$  3.29$  12.73$
|448>   Q  0.6645  19.52$  13.72$  16.6$
|449>   Q  0.6645  19$  15.24$  16.65$
|450>   Q  -1.3290  18.92$  14.36$  16.63$
|451>   Q  0.6645  8.83$  4.11$  13.61$
|452>   Q  0.6645  8.28$  2.81$  13.9$
|453>   Q  -1.3290  8.25$  3.55$  13.53$
|454>   Q  0.6645  13.55$  13.97$  2.3$
|455>   Q  0.6645  13.61$  15.23$  1.32$
|456>   Q  -1.3290  13.29$  14.51$  1.69$
|457>   Q  0.6645  15.87$  19.64$  9.53$
|458>   Q  0.6645  16.14$  18.08$  9.35$
|459>   Q  -1.3290  16.24$  18.89$  9.68$
|460>   Q  0.6645  16.66$  10.83$  4.05$
|461>   Q  0.6645  15.63$  9.77$  4.62$
|462>   Q  -1.3290  15.96$  10.35$  4.1$
|463>   Q  0.6645  14.63$  11.83$  3.36$
|464>   Q  0.6645  14.88$  13.26$  4.08$
|465>   Q  -1.3290  14.56$  12.69$  3.47$
|466>   Q  0.6645  6.96$  17.28$  4.76$
|467>   Q  0.6645  6.72$  18.47$  3.73$
|468>   Q  -1.3290  6.94$  18.09$  4.49$
|469>   Q  0.6645  2.84$  12.07$  4.8$
|470>   Q  0.6645  1.75$  11.18$  4.66$
|471>   Q  -1.3290  2.27$  11.73$  4.36$
|472>   Q  0.6645  13.97$  6.4$  16.19$
|473>   Q  0.6645  15.41$  6.11$  16.1$
|474>   Q  -1.3290  14.73$  6.34$  16.48$
|475>   Q  0.6645  9.03$  19.35$  15.73$
|476>   Q  0.6645  10.41$  18.67$  16.12$
|477>   Q  -1.3290  9.79$  18.99$  15.57$
|478>   Q  0.6645  11.53$  2.98$  4.36$
|479>   Q  0.6645  10.75$  1.83$  5$
|480>   Q  -1.3290  11.35$  2.19$  4.54$
|481>   Q  0.6645  7.21$  2.03$  4.22$
|482>   Q  0.6645  7.48$  3.52$  4.08$
|483>   Q  -1.3290  7.13$  2.84$  4.43$
|484>   Q  0.6645  14.67$  16.25$  4.49$
|485>   Q  0.6645  14.02$  16.59$  3.12$
|486>   Q  -1.3290  14.1$  16.55$  3.97$
|487>   Q  0.6645  17.52$  12.11$  18.29$
|488>   Q  0.6645  17.41$  10.64$  18.72$
|489>   Q  -1.3290  17.77$  11.31$  18.31$
|490>   Q  0.6645  3.32$  9.29$  15.08$
|491>   Q  0.6645  2.39$  9.62$  13.93$
|492>   Q  -1.3290  2.7$  9.71$  14.7$
|493>   Q  0.6645  18.84$  3.29$  13.2$
|494>   Q  0.6645  17.31$  2.81$  13.2$
|495>   Q  -1.3290  18.17$  2.77$  13.35$
|496>   Q  0.6645  4.59$  7.7$  8.73$
|497>   Q  0.6645  3.97$  8.8$  7.86$
|498>   Q  -1.3290  4.57$  8.25$  8.11$
|499>   Q  0.6645  10.38$  17.7$  3.22$
|500>   Q  0.6645  9.19$  17.82$  4.11$
|501>   Q  -1.3290  9.93$  18.03$  3.84$
|502>   Q  0.6645  3.34$  3.51$  12.96$
|503>   Q  0.6645  1.91$  3.07$  13.65$
|504>   Q  -1.3290  2.58$  3.57$  13.36$
|505>   Q  0.6645  16.31$  18.64$  6.47$
|506>   Q  0.6645  15.07$  18.74$  7.38$
|507>   Q  -1.3290  15.52$  18.84$  6.69$
|508>   Q  0.6645  17.68$  13.21$  13.23$
|509>   Q  0.6645  18.03$  13.35$  14.67$
|510>   Q  -1.3290  18.24$  13.25$  13.86$
|511>   Q  0.6645  18.3$  13.78$  8.54$
|512>   Q  0.6645  17.51$  12.42$  8.52$
|513>   Q  -1.3290  18$  13.02$  8.86$
|514>   Q  0.6645  8.51$  12.58$  16.46$
|515>   Q  0.6645  9.8$  13.19$  16.84$
|516>   Q  -1.3290  8.99$  13.24$  16.62$
|517>   Q  0.6645  11.35$  5.27$  4.89$
|518>   Q  0.6645  12.41$  5.35$  3.81$
|519>   Q  -1.3290  12.03$  5.02$  4.47$
|520>   Q  0.6645  9.55$  15.17$  4.03$
|521>   Q  0.6645  8.23$  15.25$  3.12$
|522>   Q  -1.3290  8.75$  15.41$  3.79$
|523>   Q  0.6645  4.36$  16.29$  17.4$
|524>   Q  0.6645  2.91$  16.49$  17.39$
|525>   Q  -1.3290  3.68$  16.59$  17.69$
|526>   Q  0.6645  5.99$  13.76$  5.63$
|527>   Q  0.6645  4.8$  14.47$  4.9$
|528>   Q  -1.3290  5.19$  14.01$  5.51$
|529>   Q  0.6645  3.62$  12.86$  6.81$
|530>   Q  0.6645  2.09$  12.46$  7.02$
|531>   Q  -1.3290  2.92$  12.34$  6.89$
|532>   Q  0.6645  9.53$  7.14$  16$
|533>   Q  0.6645  8.13$  6.49$  15.71$
|534>   Q  -1.3290  8.81$  6.97$  15.52$
|535>   Q  0.6645  12.42$  2.36$  15.33$
|536>   Q  0.6645  11.09$  2.7$  14.46$
|537>   Q  -1.3290  11.58$  2.47$  15.15$
|538>   Q  0.6645  12.6$  18.78$  14.64$
|539>   Q  0.6645  12.52$  17.2$  14.96$
|540>   Q  -1.3290  12.9$  17.98$  14.88$
|541>   Q  0.6645  3.17$  16.13$  7.29$
|542>   Q  0.6645  1.71$  16.41$  7.03$
|543>   Q  -1.3290  2.52$  16.41$  6.83$
|544>   Q  0.6645  6.35$  4.82$  16.77$
|545>   Q  0.6645  7.12$  5.65$  17.7$
|546>   Q  -1.3290  7.02$  5.23$  16.99$
|547>   Q  0.6645  15.28$  12.72$  16.83$
|548>   Q  0.6645  14.04$  12.69$  15.85$
|549>   Q  -1.3290  14.52$  12.41$  16.51$
|550>   Q  0.6645  12.61$  7.75$  20.23$
|551>   Q  0.6645  12.6$  8.72$  21.46$
|552>   Q  -1.3290  12.69$  7.98$  21.07$
|553>   Q  0.6645  7.47$  13.53$  1.25$
|554>   Q  0.6645  7.44$  13.34$  2.72$
|555>   Q  -1.3290  7.39$  13.8$  2.03$
|556>   Q  0.6645  8.53$  9.8$  1.7$
|557>   Q  0.6645  8.54$  11.13$  1.03$
|558>   Q  -1.3290  8.89$  10.5$  1.45$
|559>   Q  0.6645  21.74$  14.37$  12.76$
|560>   Q  0.6645  20.49$  13.43$  12.56$
|561>   Q  -1.3290  21.23$  13.78$  12.35$
|562>   Q  0.6645  10.17$  16.99$  17.1$
|563>   Q  0.6645  11.28$  17.46$  18.22$
|564>   Q  -1.3290  10.68$  17.52$  17.57$
|565>   Q  0.6645  16.59$  8.67$  17.09$
|566>   Q  0.6645  17.18$  8.31$  15.73$
|567>   Q  -1.3290  17.21$  8.59$  16.52$
|568>   Q  0.6645  6.68$  11.72$  21.98$
|569>   Q  0.6645  7.4$  11.96$  20.59$
|570>   Q  -1.3290  7.34$  11.9$  21.46$
|571>   Q  0.6645  11.58$  9.33$  3.26$
|572>   Q  0.6645  12.3$  8.05$  3.13$
|573>   Q  -1.3290  11.93$  8.65$  3.55$
|574>   Q  0.6645  4.47$  10.2$  0.51$
|575>   Q  0.6645  5.13$  10.4$  1.86$
|576>   Q  -1.3290  4.86$  10.61$  1.1$
|577>   Q  0.6645  15.26$  5.87$  9.23$
|578>   Q  0.6645  16.54$  6.31$  9.98$
|579>   Q  -1.3290  16.04$  6.26$  9.32$
|580>   Q  0.6645  10.2$  -0.07$  12.11$
|581>   Q  0.6645  10.2$  0.66$  13.49$
|582>   Q  -1.3290  10.38$  0.58$  12.67$
|583>   Q  0.6645  1.57$  12.6$  12.16$
|584>   Q  0.6645  2.77$  12.72$  13.11$
|585>   Q  -1.3290  2.39$  12.53$  12.38$
|586>   Q  0.6645  19.57$  11.48$  9.89$
|587>   Q  0.6645  19.72$  10.63$  11.12$
|588>   Q  -1.3290  19.91$  10.87$  10.35$
|589>   Q  0.6645  13.08$  18.39$  4.96$
|590>   Q  0.6645  11.57$  18.22$  5.18$
|591>   Q  -1.3290  12.34$  18.47$  5.36$
|592>   Q  0.6645  5.47$  15.61$  7.71$
|593>   Q  0.6645  5.12$  16.6$  8.87$
|594>   Q  -1.3290  5.07$  15.86$  8.43$
|595>   Q  0.6645  5.65$  10.03$  6.55$
|596>   Q  0.6645  4.46$  10.97$  6.28$
|597>   Q  -1.3290  5.13$  10.49$  6.07$
|598>   Q  0.6645  12.09$  12.08$  21.25$
|599>   Q  0.6645  13.07$  13.12$  21.78$
|600>   Q  -1.3290  12.82$  12.34$  21.6$
|601>   Q  0.6645  16.66$  6.61$  12.19$
|602>   Q  0.6645  18.15$  6.59$  12.19$
|603>   Q  -1.3290  17.4$  6.55$  11.84$
|604>   Q  0.6645  1.58$  9.35$  8.76$
|605>   Q  0.6645  1.5$  8$  7.94$
|606>   Q  -1.3290  1.76$  8.8$  8.13$
|607>   Q  0.6645  8.87$  20.78$  10.58$
|608>   Q  0.6645  9.94$  19.83$  10.19$
|609>   Q  -1.3290  9.57$  20.34$  10.72$
|610>   Q  0.6645  1.49$  7.55$  13.68$
|611>   Q  0.6645  1.84$  6.18$  13.06$
|612>   Q  -1.3290  1.71$  6.74$  13.68$
|613>   Q  0.6645  16.94$  16.9$  16.75$
|614>   Q  0.6645  15.89$  17.72$  17.39$
|615>   Q  -1.3290  16.54$  17.21$  17.42$
|616>   Q  0.6645  12.68$  4.1$  10.26$
|617>   Q  0.6645  11.51$  3.39$  10.85$
|618>   Q  -1.3290  12.16$  3.9$  10.88$
|619>   Q  0.6645  10.9$  18.36$  9.44$
|620>   Q  0.6645  10.65$  19.01$  8.12$
|621>   Q  -1.3290  10.42$  18.68$  8.86$
|622>   Q  0.6645  17.95$  15.66$  7.93$
|623>   Q  0.6645  18.75$  15.1$  6.59$
|624>   Q  -1.3290  18.6$  15.28$  7.45$
|625>   Q  0.6645  16.25$  17.77$  4.62$
|626>   Q  0.6645  17.06$  16.96$  5.59$
|627>   Q  -1.3290  16.73$  17.13$  4.86$
|628>   Q  0.6645  14.55$  8.67$  13.92$
|629>   Q  0.6645  14.95$  7.08$  13.95$
|630>   Q  -1.3290  14.75$  7.85$  13.61$
|631>   Q  0.6645  2.55$  12.8$  18.01$
|632>   Q  0.6645  3.91$  13.19$  18.65$
|633>   Q  -1.3290  3.38$  12.78$  18.14$
|634>   Q  0.6645  15.65$  19.11$  12.8$
|635>   Q  0.6645  15.86$  18.17$  11.7$
|636>   Q  -1.3290  15.87$  18.39$  12.51$
|637>   Q  0.6645  9.3$  4.41$  2.57$
|638>   Q  0.6645  8.01$  3.8$  1.94$
|639>   Q  -1.3290  8.46$  4.25$  2.5$
|640>   Q  0.6645  18.8$  7.46$  17.26$
|641>   Q  0.6645  19.12$  6.31$  18.34$
|642>   Q  -1.3290  19.26$  6.87$  17.69$
|643>   Q  0.6645  20.2$  15.85$  13.16$
|644>   Q  0.6645  19.06$  14.99$  13.81$
|645>   Q  -1.3290  19.64$  15.64$  13.77$
|646>   Q  0.6645  8.63$  4.09$  16.81$
|647>   Q  0.6645  9.78$  3.7$  17.84$
|648>   Q  -1.3290  9.18$  3.56$  17.21$
|649>   Q  0.6645  17.49$  6.42$  14.76$
|650>   Q  0.6645  17.1$  4.88$  15.13$
|651>   Q  -1.3290  17$  5.7$  14.94$
|652>   Q  0.6645  8.39$  3.84$  9.61$
|653>   Q  0.6645  8.17$  3.72$  8.14$
|654>   Q  -1.3290  8.45$  4.1$  8.81$
|655>   Q  0.6645  7.13$  3.02$  6.33$
|656>   Q  0.6645  7.11$  1.8$  7.27$
|657>   Q  -1.3290  7.04$  2.64$  7.08$
|658>   Q  0.6645  5.49$  14.47$  2.88$
|659>   Q  0.6645  3.98$  14.55$  2.61$
|660>   Q  -1.3290  4.7$  14.71$  3.02$
|661> *
|662> 
|663>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.250000   11.410000   12.650000
  H      9.480000   11.640000   11.940000
  H     10.690000   12.380000   12.870000
  C     11.210000   10.240000   12.090000
  H     12.050000    9.990000   12.780000
  H     10.640000    9.260000   12.130000
  C     11.780000   10.520000   10.750000
  H     12.380000    9.720000   10.350000
  H     12.500000   11.370000   10.890000
  C     10.860000   10.920000    9.720000
  H     10.240000   11.760000    9.880000
  H     10.210000   10.120000    9.390000
  O     11.580000   11.180000    8.470000
  H     10.900000   11.250000    7.810000
  O      9.520000   11.020000   13.820000
  H      9.140000   10.150000   13.730000
  O      7.860000   11.850000   10.210000
  H      7.230000   11.140000   10.280000
  H      7.590000   12.640000   10.710000
  O     11.390000   10.290000   15.940000
  H     11.120000    9.450000   16.320000
  H     10.930000   10.410000   15.100000
  O     13.890000   12.720000    9.200000
  H     13.010000   12.310000    9.230000
  H     14.280000   12.830000   10.050000
  O     11.530000   14.770000   11.790000
  H     11.120000   14.850000   10.880000
  H     10.810000   14.740000   12.480000
  O      9.720000   11.070000    6.230000
  H     10.480000   11.530000    5.880000
  H      9.090000   11.760000    6.470000
  O      8.500000   13.100000    7.590000
  H      8.210000   12.620000    8.420000
  H      9.230000   13.540000    8.030000
  O      9.540000    7.520000    9.720000
  H      8.870000    7.990000    9.120000
  H      9.060000    7.420000   10.570000
  O     11.400000   12.500000   17.550000
  H     12.040000   13.240000   17.480000
  H     11.310000   11.910000   16.780000
  O     10.460000    7.990000   17.120000
  H      9.730000    8.340000   17.630000
  H     11.340000    7.920000   17.570000
  O     13.350000   16.710000   11.930000
  H     13.640000   17.120000   12.740000
  H     12.510000   16.220000   12.030000
  O     11.900000    7.390000    8.470000
  H     11.080000    7.570000    8.930000
  H     12.300000    8.260000    8.430000
  O     13.710000    9.450000    7.820000
  H     14.200000    9.550000    8.640000
  H     13.050000   10.150000    7.900000
  O      6.070000    9.190000   10.110000
  H      5.360000    9.800000   10.010000
  H      6.320000    9.060000    9.170000
  O      7.270000    9.220000   14.570000
  H      7.200000    8.950000   13.650000
  H      7.740000    8.480000   15.010000
  O      7.920000   10.830000   16.690000
  H      7.610000   10.410000   15.920000
  H      8.060000   10.160000   17.390000
  O     13.460000   13.030000   14.140000
  H     13.780000   13.250000   13.260000
  H     12.850000   13.800000   14.250000
  O     14.310000   13.670000   11.570000
  H     15.200000   13.760000   11.830000
  H     13.910000   14.620000   11.660000
  O     11.930000   12.290000    5.160000
  H     12.730000   11.920000    5.530000
  H     11.920000   12.080000    4.210000
  O     11.760000    6.830000   11.550000
  H     11.280000    7.380000   10.950000
  H     12.090000    6.100000   11.010000
  O      9.530000   14.680000   13.560000
  H      9.370000   14.210000   14.390000
  H      8.870000   15.310000   13.610000
  O     14.490000   14.640000    7.610000
  H     13.760000   15.260000    7.580000
  H     14.270000   14.030000    8.310000
  O      7.850000    9.400000    7.530000
  H      8.590000    9.780000    7.050000
  H      7.890000    8.490000    7.290000
  O      7.380000   12.090000    4.270000
  H      8.150000   11.580000    4.420000
  H      6.620000   11.740000    4.750000
  O      6.940000   14.580000   10.740000
  H      7.190000   15.010000   11.550000
  H      6.040000   14.250000   10.790000
  O      7.290000   12.700000   14.070000
  H      7.520000   13.370000   13.400000
  H      8.020000   12.080000   14.030000
  O     13.760000   10.030000   14.650000
  H     13.180000    9.790000   15.430000
  H     13.440000   10.910000   14.450000
  O     10.360000   15.110000    8.840000
  H     10.970000   15.450000    8.200000
  H      9.580000   15.680000    8.800000
  Q      5.020000    5.240000   10.690000
  Q      4.390000    5.480000    9.300000
  Q      4.570000    5.670000   10.080000
  Q      0.970000    7.840000   16.750000
  Q      1.400000    9.180000   16.130000
  Q      0.950000    8.700000   16.620000
  Q      5.530000    6.270000    5.310000
  Q      5.210000    6.990000    6.610000
  Q      5.490000    6.360000    6.130000
  Q     13.270000    6.670000    1.460000
  Q     13.720000    5.510000    2.410000
  Q     13.290000    6.190000    2.190000
  Q     19.060000    6.360000    7.060000
  Q     19.770000    6.190000    8.510000
  Q     19.570000    6.530000    7.740000
  Q     11.880000   21.310000   14.190000
  Q     11.030000   20.190000   14.640000
  Q     11.660000   20.510000   14.240000
  Q      4.130000    6.290000    3.840000
  Q      5.200000    6.050000    2.770000
  Q      4.880000    6.440000    3.420000
  Q      0.270000   11.070000   10.150000
  Q      1.840000   11.350000    9.980000
  Q      1.120000   10.930000   10.040000
  Q     15.870000    5.490000   19.090000
  Q     15.020000    5.120000   17.870000
  Q     15.490000    4.930000   18.530000
  Q      5.400000    9.840000    3.990000
  Q      5.590000    8.430000    3.350000
  Q      5.680000    9.280000    3.410000
  Q      7.040000    8.430000   11.480000
  Q      7.220000    7.170000   12.240000
  Q      7.470000    7.900000   11.950000
  Q     10.820000   15.590000   15.220000
  Q     12.110000   15.280000   16.110000
  Q     11.630000   15.390000   15.390000
  Q      5.960000   16.880000   15.710000
  Q      5.910000   15.500000   16.250000
  Q      5.980000   16.310000   16.320000
  Q      9.940000    1.320000   10.430000
  Q      9.960000    1.800000    9.090000
  Q     10.300000    1.670000    9.810000
  Q      4.670000    4.550000    7.180000
  Q      5.520000    3.580000    7.930000
  Q      4.820000    3.990000    7.800000
  Q     18.220000    8.760000   13.730000
  Q     19.370000    7.790000   14.290000
  Q     18.560000    8.050000   14.110000
  Q      6.330000    2.880000   10.970000
  Q      7.570000    2.880000   11.740000
  Q      7.110000    2.640000   11.100000
  Q     13.950000    8.890000    6.280000
  Q     13.320000    8.850000    4.920000
  Q     13.950000    8.740000    5.440000
  Q     13.120000   15.230000   18.130000
  Q     14.000000   14.270000   17.260000
  Q     13.310000   14.710000   17.500000
  Q     15.190000    4.550000    3.950000
  Q     15.570000    4.310000    2.560000
  Q     15.250000    4.110000    3.270000
  Q     10.620000   10.830000   20.200000
  Q     10.900000   11.980000   19.300000
  Q     10.780000   11.610000   20.040000
  Q      9.000000    1.960000   15.730000
  Q      7.600000    1.370000   15.310000
  Q      8.440000    1.500000   15.240000
  Q     14.620000   10.470000    0.910000
  Q     14.830000   10.000000    2.300000
  Q     14.520000    9.950000    1.530000
  Q     10.920000   14.230000    0.910000
  Q     10.080000   13.260000    0.060000
  Q     10.230000   13.960000    0.490000
  Q     16.690000   17.450000   14.540000
  Q     18.030000   16.660000   14.740000
  Q     17.320000   17.050000   14.960000
  Q      4.280000    4.670000   16.030000
  Q      3.710000    3.500000   16.640000
  Q      4.300000    4.070000   16.600000
  Q      6.280000   15.810000   13.590000
  Q      7.180000   16.980000   13.480000
  Q      7.030000   16.160000   13.550000
  Q     20.140000   16.940000   10.880000
  Q     20.870000   15.810000   10.670000
  Q     20.240000   16.170000   10.930000
  Q     10.370000    7.370000    4.730000
  Q      9.300000    6.550000    5.410000
  Q      9.740000    6.810000    4.760000
  Q     17.020000   10.600000    7.460000
  Q     15.750000   11.460000    7.660000
  Q     16.540000   11.320000    7.460000
  Q      7.830000   15.420000    5.830000
  Q      7.580000   14.640000    7.120000
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  Q      3.700000   11.740000   14.760000
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  Q      8.850000   15.730000    0.780000
  Q      8.970000   17.310000    0.870000
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  Q     11.350000    5.420000   17.890000
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  Q     15.730000   15.740000    8.810000
  Q     16.510000   15.990000   10.080000
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  Q      7.590000   16.670000    7.790000
  Q      8.550000   17.750000    8.500000
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  Q      3.100000    7.300000   18.500000
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  Q     16.700000    4.850000    6.850000
  Q      7.010000   16.990000   18.320000
  Q      6.730000   17.360000   19.830000
  Q      7.210000   17.280000   19.110000
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  Q     17.430000   14.220000   11.250000
  Q     17.610000   14.990000   11.490000
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  Q      0.470000   12.950000   17.050000
  Q      1.000000   13.170000   16.400000
  Q      5.000000   17.940000   13.410000
  Q      6.190000   18.720000   13.310000
  Q      5.620000   18.370000   13.780000
  Q      5.200000    7.120000   18.900000
  Q      6.070000    7.040000   20.160000
  Q      5.860000    6.850000   19.360000
  Q      5.970000    3.160000   19.280000
  Q      7.500000    3.100000   18.710000
  Q      6.810000    2.900000   19.190000
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  Q      8.910000   15.180000   16.280000
  Q      8.140000   16.240000   15.540000
  Q      8.780000   15.950000   15.970000
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  Q      4.650000    2.080000   12.000000
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  Q      5.350000    5.890000   13.400000
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  Q      8.440000   18.840000   13.100000
  Q     18.860000   13.670000    4.760000
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  Q     13.960000   11.450000   18.410000
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  Q      5.610000    0.880000   16.810000
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  Q      8.330000    8.940000   19.420000
  Q      7.390000    7.840000   18.810000
  Q      7.930000    8.520000   18.790000
  Q      4.530000   14.100000   13.940000
  Q      4.010000   15.570000   14.140000
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  Q     11.060000    5.850000    7.520000
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  Q      8.770000   16.290000   19.460000
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  Q      9.430000   15.750000   19.640000
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  Q     20.200000   15.850000   13.160000
  Q     19.060000   14.990000   13.810000
  Q     19.640000   15.640000   13.770000
  Q      8.630000    4.090000   16.810000
  Q      9.780000    3.700000   17.840000
  Q      9.180000    3.560000   17.210000
  Q     17.490000    6.420000   14.760000
  Q     17.100000    4.880000   15.130000
  Q     17.000000    5.700000   14.940000
  Q      8.390000    3.840000    9.610000
  Q      8.170000    3.720000    8.140000
  Q      8.450000    4.100000    8.810000
  Q      7.130000    3.020000    6.330000
  Q      7.110000    1.800000    7.270000
  Q      7.040000    2.640000    7.080000
  Q      5.490000   14.470000    2.880000
  Q      3.980000   14.550000    2.610000
  Q      4.700000   14.710000    3.020000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.369693   21.561775   23.905036
   1 H     1.0000    0     1.008   17.914604   21.996412   22.563330
   2 H     1.0000    0     1.008   20.201172   23.394810   24.320775
   3 C     6.0000    0    12.011   21.183830   19.350796   22.846789
   4 H     1.0000    0     1.008   22.771200   18.878364   24.150700
   5 H     1.0000    0     1.008   20.106686   17.498864   22.922378
   6 C     6.0000    0    12.011   22.260974   19.879919   20.314556
   7 H     1.0000    0     1.008   23.394810   18.368138   19.558665
   8 H     1.0000    0     1.008   23.621577   21.486186   20.579118
   9 C     6.0000    0    12.011   20.522426   20.635809   18.368138
  10 H     1.0000    0     1.008   19.350796   22.223179   18.670494
  11 H     1.0000    0     1.008   19.294104   19.124028   17.744528
  12 O     8.0000    0    15.999   21.883029   21.127138   16.005980
  13 H     1.0000    0     1.008   20.598015   21.259419   14.758761
  14 O     8.0000    0    15.999   17.990193   20.824782   26.116015
  15 H     1.0000    0     1.008   17.272097   19.180720   25.945940
  16 O     8.0000    0    15.999   14.853247   22.393255   19.294104
  17 H     1.0000    0     1.008   13.662720   21.051549   19.426385
  18 H     1.0000    0     1.008   14.343021   23.886138   20.238967
  19 O     8.0000    0    15.999   21.523981   19.445282   30.122235
  20 H     1.0000    0     1.008   21.013755   17.857912   30.840331
  21 H     1.0000    0     1.008   20.654707   19.672049   28.534865
  22 O     8.0000    0    15.999   26.248296   24.037316   17.385480
  23 H     1.0000    0     1.008   24.585337   23.262529   17.442172
  24 H     1.0000    0     1.008   26.985289   24.245186   18.991748
  25 O     8.0000    0    15.999   21.788542   27.911255   22.279871
  26 H     1.0000    0     1.008   21.013755   28.062433   20.560220
  27 H     1.0000    0     1.008   20.427940   27.854563   23.583782
  28 O     8.0000    0    15.999   18.368138   20.919268   11.772994
  29 H     1.0000    0     1.008   19.804330   21.788542   11.111590
  30 H     1.0000    0     1.008   17.177611   22.223179   12.226528
  31 O     8.0000    0    15.999   16.062672   24.755412   14.343021
  32 H     1.0000    0     1.008   15.514652   23.848344   15.911494
  33 H     1.0000    0     1.008   17.442172   25.586892   15.174501
  34 O     8.0000    0    15.999   18.027987   14.210741   18.368138
  35 H     1.0000    0     1.008   16.761871   15.098912   17.234302
  36 H     1.0000    0     1.008   17.120919   14.021768   19.974405
  37 O     8.0000    0    15.999   21.542878   23.621577   33.164694
  38 H     1.0000    0     1.008   22.752303   25.019974   33.032413
  39 H     1.0000    0     1.008   21.372803   22.506638   31.709605
  40 O     8.0000    0    15.999   19.766535   15.098912   32.352111
  41 H     1.0000    0     1.008   18.387035   15.760316   33.315872
  42 H     1.0000    0     1.008   21.429494   14.966631   33.202488
  43 O     8.0000    0    15.999   25.227844   31.577324   22.544433
  44 H     1.0000    0     1.008   25.775864   32.352111   24.075111
  45 H     1.0000    0     1.008   23.640474   30.651358   22.733405
  46 O     8.0000    0    15.999   22.487741   13.965076   16.005980
  47 H     1.0000    0     1.008   20.938166   14.305227   16.875254
  48 H     1.0000    0     1.008   23.243631   15.609138   15.930391
  49 O     8.0000    0    15.999   25.908145   17.857912   14.777658
  50 H     1.0000    0     1.008   26.834111   18.046885   16.327234
  51 H     1.0000    0     1.008   24.660926   19.180720   14.928836
  52 O     8.0000    0    15.999   11.470638   17.366583   19.105131
  53 H     1.0000    0     1.008   10.128932   18.519316   18.916159
  54 H     1.0000    0     1.008   11.943069   17.120919   17.328789
  55 O     8.0000    0    15.999   13.738309   17.423275   27.533310
  56 H     1.0000    0     1.008   13.606028   16.913049   25.794762
  57 H     1.0000    0     1.008   14.626480   16.024878   28.364789
  58 O     8.0000    0    15.999   14.966631   20.465734   31.539529
  59 H     1.0000    0     1.008   14.380816   19.672049   30.084440
  60 H     1.0000    0     1.008   15.231193   19.199618   32.862337
  61 O     8.0000    0    15.999   25.435714   24.623132   26.720728
  62 H     1.0000    0     1.008   26.040426   25.038871   25.057769
  63 H     1.0000    0     1.008   24.282981   26.078221   26.928597
  64 O     8.0000    0    15.999   27.041981   25.832556   21.864131
  65 H     1.0000    0     1.008   28.723837   26.002632   22.355460
  66 H     1.0000    0     1.008   26.286091   27.627796   22.034207
  67 O     8.0000    0    15.999   22.544433   23.224734    9.750987
  68 H     1.0000    0     1.008   24.056214   22.525536   10.450186
  69 H     1.0000    0     1.008   22.525536   22.827892    7.955747
  70 O     8.0000    0    15.999   22.223179   12.906829   21.826337
  71 H     1.0000    0     1.008   21.316111   13.946179   20.692501
  72 H     1.0000    0     1.008   22.846789   11.527329   20.805885
  73 O     8.0000    0    15.999   18.009090   27.741180   25.624686
  74 H     1.0000    0     1.008   17.706734   26.853008   27.193159
  75 H     1.0000    0     1.008   16.761871   28.931707   25.719173
  76 O     8.0000    0    15.999   27.382132   27.665591   14.380816
  77 H     1.0000    0     1.008   26.002632   28.837221   14.324124
  78 H     1.0000    0     1.008   26.966392   26.512858   15.703624
  79 O     8.0000    0    15.999   14.834350   17.763426   14.229638
  80 H     1.0000    0     1.008   16.232747   18.481522   13.322569
  81 H     1.0000    0     1.008   14.909939   16.043775   13.776104
  82 O     8.0000    0    15.999   13.946179   22.846789    8.069131
  83 H     1.0000    0     1.008   15.401268   21.883029    8.352590
  84 H     1.0000    0     1.008   12.509987   22.185385    8.976199
  85 O     8.0000    0    15.999   13.114699   27.552207   20.295659
  86 H     1.0000    0     1.008   13.587131   28.364789   21.826337
  87 H     1.0000    0     1.008   11.413946   26.928597   20.390145
  88 O     8.0000    0    15.999   13.776104   23.999522   26.588447
  89 H     1.0000    0     1.008   14.210741   25.265638   25.322330
  90 H     1.0000    0     1.008   15.155604   22.827892   26.512858
  91 O     8.0000    0    15.999   26.002632   18.953953   27.684488
  92 H     1.0000    0     1.008   24.906590   18.500419   29.158474
  93 H     1.0000    0     1.008   25.397919   20.616912   27.306543
  94 O     8.0000    0    15.999   19.577563   28.553762   16.705179
  95 H     1.0000    0     1.008   20.730296   29.196269   15.495754
  96 H     1.0000    0     1.008   18.103576   29.630906   16.629590
  97 Q     0.6645    0     0.000    9.486425    9.902165   20.201172
  98 Q     0.6645    0     0.000    8.295898   10.355699   17.574453
  99 Q    -1.3290    0     0.000    8.636048   10.714747   19.048439
 100 Q     0.6645    0     0.000    1.833034   14.815453   31.652913
 101 Q     0.6645    0     0.000    2.645617   17.347686   30.481283
 102 Q    -1.3290    0     0.000    1.795240   16.440617   31.407248
 103 Q     0.6645    0     0.000   10.450186   11.848583   10.034446
 104 Q     0.6645    0     0.000    9.845473   13.209186   12.491090
 105 Q    -1.3290    0     0.000   10.374596   12.018658   11.584021
 106 Q     0.6645    0     0.000   25.076666   12.604473    2.759000
 107 Q     0.6645    0     0.000   25.927043   10.412391    4.554240
 108 Q    -1.3290    0     0.000   25.114460   11.697405    4.138500
 109 Q     0.6645    0     0.000   36.018180   12.018658   13.341467
 110 Q     0.6645    0     0.000   37.359886   11.697405   16.081569
 111 Q    -1.3290    0     0.000   36.981940   12.339912   14.626480
 112 Q     0.6645    0     0.000   22.449946   40.270064   26.815214
 113 Q     0.6645    0     0.000   20.843679   38.153571   27.665591
 114 Q    -1.3290    0     0.000   22.034207   38.758283   26.909700
 115 Q     0.6645    0     0.000    7.804569   11.886377    7.256548
 116 Q     0.6645    0     0.000    9.826576   11.432843    5.234541
 117 Q    -1.3290    0     0.000    9.221864   12.169836    6.462863
 118 Q     0.6645    0     0.000    0.510226   20.919268   19.180720
 119 Q     0.6645    0     0.000    3.477096   21.448392   18.859467
 120 Q    -1.3290    0     0.000    2.116493   20.654707   18.972850
 121 Q     0.6645    0     0.000   29.989954   10.374596   36.074872
 122 Q     0.6645    0     0.000   28.383687    9.675398   33.769406
 123 Q    -1.3290    0     0.000   29.271858    9.316350   35.016625
 124 Q     0.6645    0     0.000   10.204521   18.594905    7.540007
 125 Q     0.6645    0     0.000   10.563569   15.930391    6.330583
 126 Q    -1.3290    0     0.000   10.733644   17.536659    6.443966
 127 Q     0.6645    0     0.000   13.303672   15.930391   21.694056
 128 Q     0.6645    0     0.000   13.643823   13.549336   23.130248
 129 Q    -1.3290    0     0.000   14.116254   14.928836   22.582227
 130 Q     0.6645    0     0.000   20.446837   29.460830   28.761632
 131 Q     0.6645    0     0.000   22.884583   28.875015   30.443488
 132 Q    -1.3290    0     0.000   21.977515   29.082885   29.082885
 133 Q     0.6645    0     0.000   11.262768   31.898577   29.687598
 134 Q     0.6645    0     0.000   11.168281   29.290755   30.708050
 135 Q    -1.3290    0     0.000   11.300562   30.821433   30.840331
 136 Q     0.6645    0     0.000   18.783878    2.494438   19.709844
 137 Q     0.6645    0     0.000   18.821672    3.401507   17.177611
 138 Q    -1.3290    0     0.000   19.464179    3.155843   18.538213
 139 Q     0.6645    0     0.000    8.825021    8.598254   13.568234
 140 Q     0.6645    0     0.000   10.431288    6.765220   14.985528
 141 Q    -1.3290    0     0.000    9.108480    7.540007   14.739864
 142 Q     0.6645    0     0.000   34.430810   16.554001   25.945940
 143 Q     0.6645    0     0.000   36.603995   14.720967   27.004186
 144 Q    -1.3290    0     0.000   35.073317   15.212295   26.664036
 145 Q     0.6645    0     0.000   11.961966    5.442411   20.730296
 146 Q     0.6645    0     0.000   14.305227    5.442411   22.185385
 147 Q    -1.3290    0     0.000   13.435953    4.988877   20.975960
 148 Q     0.6645    0     0.000   26.361680   16.799665   11.867480
 149 Q     0.6645    0     0.000   25.171152   16.724076    9.297453
 150 Q    -1.3290    0     0.000   26.361680   16.516206   10.280110
 151 Q     0.6645    0     0.000   24.793207   28.780529   34.260735
 152 Q     0.6645    0     0.000   26.456166   26.966392   32.616673
 153 Q    -1.3290    0     0.000   25.152255   27.797871   33.070207
 154 Q     0.6645    0     0.000   28.704940    8.598254    7.464418
 155 Q     0.6645    0     0.000   29.423036    8.144720    4.837699
 156 Q    -1.3290    0     0.000   28.818324    7.766774    6.179404
 157 Q     0.6645    0     0.000   20.068892   20.465734   38.172468
 158 Q     0.6645    0     0.000   20.598015   22.638919   36.471714
 159 Q    -1.3290    0     0.000   20.371248   21.939720   37.870112
 160 Q     0.6645    0     0.000   17.007535    3.703863   29.725392
 161 Q     0.6645    0     0.000   14.361919    2.588925   28.931707
 162 Q    -1.3290    0     0.000   15.949289    2.834589   28.799426
 163 Q     0.6645    0     0.000   27.627796   19.785433    1.719651
 164 Q     0.6645    0     0.000   28.024639   18.897261    4.346370
 165 Q    -1.3290    0     0.000   27.438823   18.802775    2.891281
 166 Q     0.6645    0     0.000   20.635809   26.890803    1.719651
 167 Q     0.6645    0     0.000   19.048439   25.057769    0.113384
 168 Q    -1.3290    0     0.000   19.331898   26.380577    0.925966
 169 Q     0.6645    0     0.000   31.539529   32.975721   27.476618
 170 Q     0.6645    0     0.000   34.071762   31.482837   27.854563
 171 Q    -1.3290    0     0.000   32.730057   32.219831   28.270303
 172 Q     0.6645    0     0.000    8.088028    8.825021   30.292310
 173 Q     0.6645    0     0.000    7.010884    6.614041   31.445043
 174 Q    -1.3290    0     0.000    8.125822    7.691185   31.369454
 175 Q     0.6645    0     0.000   11.867480   29.876570   25.681378
 176 Q     0.6645    0     0.000   13.568234   32.087550   25.473508
 177 Q    -1.3290    0     0.000   13.284775   30.537974   25.605789
 178 Q     0.6645    0     0.000   38.059084   32.011961   20.560220
 179 Q     0.6645    0     0.000   39.438584   29.876570   20.163378
 180 Q    -1.3290    0     0.000   38.248057   30.556872   20.654707
 181 Q     0.6645    0     0.000   19.596460   13.927282    8.938405
 182 Q     0.6645    0     0.000   17.574453   12.377706   10.223418
 183 Q    -1.3290    0     0.000   18.405933   12.869035    8.995096
 184 Q     0.6645    0     0.000   32.163139   20.031097   14.097357
 185 Q     0.6645    0     0.000   29.763187   21.656261   14.475302
 186 Q    -1.3290    0     0.000   31.256070   21.391700   14.097357
 187 Q     0.6645    0     0.000   14.796556   29.139577   11.017103
 188 Q     0.6645    0     0.000   14.324124   27.665591   13.454850
 189 Q    -1.3290    0     0.000   13.965076   28.742734   12.302117
 190 Q     0.6645    0     0.000   33.240283   22.506638   11.036001
 191 Q     0.6645    0     0.000   35.867002   21.297214   10.072240
 192 Q    -1.3290    0     0.000   34.411913   22.072001    9.939959
 193 Q     0.6645    0     0.000   10.563569   13.303672    1.530678
 194 Q     0.6645    0     0.000   13.492645   14.097357    2.040904
 195 Q    -1.3290    0     0.000   12.113145   13.813898    1.152733
 196 Q     0.6645    0     0.000   23.640474    3.590480   17.366583
 197 Q     0.6645    0     0.000   25.945940    4.025117   15.552446
 198 Q    -1.3290    0     0.000   25.095563    3.325918   16.705179
 199 Q     0.6645    0     0.000    7.294343   24.812104   29.196269
 200 Q     0.6645    0     0.000    6.991987   22.185385   27.892358
 201 Q    -1.3290    0     0.000    6.595144   23.716063   28.156919
 202 Q     0.6645    0     0.000   16.724076   29.725392    1.473986
 203 Q     0.6645    0     0.000   16.950843   32.711159    1.644062
 204 Q    -1.3290    0     0.000   16.232747   31.256070    1.587370
 205 Q     0.6645    0     0.000   30.235618   23.035762    4.006219
 206 Q     0.6645    0     0.000   31.690707   23.659371    1.606267
 207 Q    -1.3290    0     0.000   31.048200   22.676714    2.702308
 208 Q     0.6645    0     0.000   21.750748    8.900610   36.377228
 209 Q     0.6645    0     0.000   21.448392   10.242316   33.807201
 210 Q    -1.3290    0     0.000   21.070446    9.826576   35.281187
 211 Q     0.6645    0     0.000   29.857673   15.552446    2.759000
 212 Q     0.6645    0     0.000   32.484392   13.927282    3.042459
 213 Q    -1.3290    0     0.000   30.878125   14.267432    3.004665
 214 Q     0.6645    0     0.000   29.725392   29.744289   16.648487
 215 Q     0.6645    0     0.000   31.199378   30.216721   19.048439
 216 Q    -1.3290    0     0.000   30.613563   30.632461   17.612248
 217 Q     0.6645    0     0.000   14.343021   31.501735   14.720967
 218 Q     0.6645    0     0.000   16.157158   33.542639   16.062672
 219 Q    -1.3290    0     0.000   15.212295   32.182036   15.892597
 220 Q     0.6645    0     0.000   29.612009   13.114699    6.425069
 221 Q     0.6645    0     0.000   29.139577   13.795001    9.467528
 222 Q    -1.3290    0     0.000   29.763187   12.944624    8.088028
 223 Q     0.6645    0     0.000    7.086473   20.881474   15.949289
 224 Q     0.6645    0     0.000    8.201411   22.960173   18.065782
 225 Q    -1.3290    0     0.000    7.993542   21.486186   17.272097
 226 Q     0.6645    0     0.000    8.125822   27.835666   18.254754
 227 Q     0.6645    0     0.000    6.047124   26.229399   19.445282
 228 Q    -1.3290    0     0.000    7.521110   26.777419   19.331898
 229 Q     0.6645    0     0.000   30.708050   21.996412   24.150700
 230 Q     0.6645    0     0.000   31.180481   21.410597   21.372803
 231 Q    -1.3290    0     0.000   31.293865   22.260974   22.676714
 232 Q     0.6645    0     0.000    5.669178   15.420165   34.827653
 233 Q     0.6645    0     0.000    5.083363   12.509987   34.317427
 234 Q    -1.3290    0     0.000    5.858151   13.795001   34.959933
 235 Q     0.6645    0     0.000   35.545749   15.873700   14.966631
 236 Q     0.6645    0     0.000   35.451262   17.839015   16.837460
 237 Q    -1.3290    0     0.000   35.224495   17.272097   15.382371
 238 Q     0.6645    0     0.000   23.224734   21.750748    3.571582
 239 Q     0.6645    0     0.000   20.087789   21.523981    3.836144
 240 Q    -1.3290    0     0.000   21.712953   21.467289    4.308576
 241 Q     0.6645    0     0.000   30.311207   28.818324   33.504844
 242 Q     0.6645    0     0.000   32.125344   26.739625   32.219831
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 296 Q     0.6645    0     0.000   11.697405   35.375673   25.152255
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 299 Q     0.6645    0     0.000   11.470638   13.303672   38.096879
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 323 Q     0.6645    0     0.000   36.433920   28.100228    7.691185
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 326 Q     0.6645    0     0.000   11.905275   25.416817   29.290755
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 365 Q     0.6645    0     0.000   28.893913   26.758522   11.772994
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 368 Q     0.6645    0     0.000   19.917713   11.224973   24.849899
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 398 Q     0.6645    0     0.000    6.311685   32.125344   21.958618
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 401 Q     0.6645    0     0.000   24.887693   17.650042   35.281187
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 478 Q     0.6645    0     0.000   30.821433   35.224495   12.226528
 479 Q     0.6645    0     0.000   28.478173   35.413468   13.946179
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 481 Q     0.6645    0     0.000   33.410358   24.963282   25.001077
 482 Q     0.6645    0     0.000   34.071762   25.227844   27.722282
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 484 Q     0.6645    0     0.000   34.581988   26.040426   16.138261
 485 Q     0.6645    0     0.000   33.089105   23.470399   16.100467
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 487 Q     0.6645    0     0.000   16.081569   23.772755   31.104892
 488 Q     0.6645    0     0.000   18.519316   24.925488   31.822988
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 490 Q     0.6645    0     0.000   21.448392    9.958857    9.240761
 491 Q     0.6645    0     0.000   23.451501   10.110035    7.199857
 492 Q    -1.3290    0     0.000   22.733405    9.486425    8.447076
 493 Q     0.6645    0     0.000   18.046885   28.667145    7.615596
 494 Q     0.6645    0     0.000   15.552446   28.818324    5.895946
 495 Q    -1.3290    0     0.000   16.535104   29.120680    7.162062
 496 Q     0.6645    0     0.000    8.239206   30.783639   32.881235
 497 Q     0.6645    0     0.000    5.499103   31.161584   32.862337
 498 Q    -1.3290    0     0.000    6.954192   31.350557   33.429255
 499 Q     0.6645    0     0.000   11.319460   26.002632   10.639158
 500 Q     0.6645    0     0.000    9.070685   27.344337    9.259658
 501 Q    -1.3290    0     0.000    9.807679   26.475063   10.412391
 502 Q     0.6645    0     0.000    6.840809   24.301878   12.869035
 503 Q     0.6645    0     0.000    3.949528   23.545988   13.265877
 504 Q    -1.3290    0     0.000    5.518000   23.319220   13.020213
 505 Q     0.6645    0     0.000   18.009090   13.492645   30.235618
 506 Q     0.6645    0     0.000   15.363473   12.264323   29.687598
 507 Q    -1.3290    0     0.000   16.648487   13.171391   29.328550
 508 Q     0.6645    0     0.000   23.470399    4.459754   28.969502
 509 Q     0.6645    0     0.000   20.957063    5.102261   27.325440
 510 Q    -1.3290    0     0.000   21.883029    4.667624   28.629351
 511 Q     0.6645    0     0.000   23.810549   35.489057   27.665591
 512 Q     0.6645    0     0.000   23.659371   32.503290   28.270303
 513 Q    -1.3290    0     0.000   24.377467   33.977276   28.119125
 514 Q     0.6645    0     0.000    5.990432   30.481283   13.776104
 515 Q     0.6645    0     0.000    3.231432   31.010406   13.284775
 516 Q    -1.3290    0     0.000    4.762110   31.010406   12.906829
 517 Q     0.6645    0     0.000   11.999761    9.108480   31.690707
 518 Q     0.6645    0     0.000   13.454850   10.676953   33.448153
 519 Q    -1.3290    0     0.000   13.265877    9.883268   32.106447
 520 Q     0.6645    0     0.000   28.875015   24.037316   31.804091
 521 Q     0.6645    0     0.000   26.531755   23.980625   29.952159
 522 Q    -1.3290    0     0.000   27.438823   23.451501   31.199378
 523 Q     0.6645    0     0.000   23.829447   14.645378   38.229160
 524 Q     0.6645    0     0.000   23.810549   16.478412   40.553523
 525 Q    -1.3290    0     0.000   23.980625   15.080015   39.816530
 526 Q     0.6645    0     0.000   14.116254   25.567995    2.362158
 527 Q     0.6645    0     0.000   14.059562   25.208947    5.140055
 528 Q    -1.3290    0     0.000   13.965076   26.078221    3.836144
 529 Q     0.6645    0     0.000   16.119364   18.519316    3.212534
 530 Q     0.6645    0     0.000   16.138261   21.032652    1.946418
 531 Q    -1.3290    0     0.000   16.799665   19.842124    2.740103
 532 Q     0.6645    0     0.000   41.082646   27.155365   24.112905
 533 Q     0.6645    0     0.000   38.720488   25.379022   23.734960
 534 Q    -1.3290    0     0.000   40.118886   26.040426   23.338118
 535 Q     0.6645    0     0.000   19.218515   32.106447   32.314317
 536 Q     0.6645    0     0.000   21.316111   32.994618   34.430810
 537 Q    -1.3290    0     0.000   20.182275   33.108002   33.202488
 538 Q     0.6645    0     0.000   31.350557   16.383926   32.295420
 539 Q     0.6645    0     0.000   32.465495   15.703624   29.725392
 540 Q    -1.3290    0     0.000   32.522187   16.232747   31.218276
 541 Q     0.6645    0     0.000   12.623371   22.147590   41.536180
 542 Q     0.6645    0     0.000   13.983973   22.601125   38.909461
 543 Q    -1.3290    0     0.000   13.870590   22.487741   40.553523
 544 Q     0.6645    0     0.000   21.883029   17.631145    6.160507
 545 Q     0.6645    0     0.000   23.243631   15.212295    5.914843
 546 Q    -1.3290    0     0.000   22.544433   16.346131    6.708528
 547 Q     0.6645    0     0.000    8.447076   19.275207    0.963760
 548 Q     0.6645    0     0.000    9.694295   19.653152    3.514891
 549 Q    -1.3290    0     0.000    9.184069   20.049994    2.078699
 550 Q     0.6645    0     0.000   28.837221   11.092692   17.442172
 551 Q     0.6645    0     0.000   31.256070   11.924172   18.859467
 552 Q    -1.3290    0     0.000   30.311207   11.829686   17.612248
 553 Q     0.6645    0     0.000   19.275207   -0.132281   22.884583
 554 Q     0.6645    0     0.000   19.275207    1.247219   25.492406
 555 Q    -1.3290    0     0.000   19.615357    1.096041   23.942830
 556 Q     0.6645    0     0.000    2.966870   23.810549   22.979070
 557 Q     0.6645    0     0.000    5.234541   24.037316   24.774310
 558 Q    -1.3290    0     0.000    4.516445   23.678268   23.394810
 559 Q     0.6645    0     0.000   36.981940   21.694056   18.689391
 560 Q     0.6645    0     0.000   37.265399   20.087789   21.013755
 561 Q    -1.3290    0     0.000   37.624447   20.541323   19.558665
 562 Q     0.6645    0     0.000   24.717618   34.752064    9.373042
 563 Q     0.6645    0     0.000   21.864131   34.430810    9.788781
 564 Q    -1.3290    0     0.000   23.319220   34.903242   10.128932
 565 Q     0.6645    0     0.000   10.336802   29.498625   14.569788
 566 Q     0.6645    0     0.000    9.675398   31.369454   16.761871
 567 Q    -1.3290    0     0.000    9.580911   29.971056   15.930391
 568 Q     0.6645    0     0.000   10.676953   18.953953   12.377706
 569 Q     0.6645    0     0.000    8.428179   20.730296   11.867480
 570 Q    -1.3290    0     0.000    9.694295   19.823227   11.470638
 571 Q     0.6645    0     0.000   22.846789   22.827892   40.156680
 572 Q     0.6645    0     0.000   24.698721   24.793207   41.158235
 573 Q    -1.3290    0     0.000   24.226289   23.319220   40.818084
 574 Q     0.6645    0     0.000   31.482837   12.491090   23.035762
 575 Q     0.6645    0     0.000   34.298529   12.453295   23.035762
 576 Q    -1.3290    0     0.000   32.881235   12.377706   22.374357
 577 Q     0.6645    0     0.000    2.985767   17.668939   16.554001
 578 Q     0.6645    0     0.000    2.834589   15.117809   15.004426
 579 Q    -1.3290    0     0.000    3.325918   16.629590   15.363473
 580 Q     0.6645    0     0.000   16.761871   39.268509   19.993302
 581 Q     0.6645    0     0.000   18.783878   37.473269   19.256309
 582 Q    -1.3290    0     0.000   18.084679   38.437030   20.257864
 583 Q     0.6645    0     0.000    2.815692   14.267432   25.851454
 584 Q     0.6645    0     0.000    3.477096   11.678508   24.679823
 585 Q    -1.3290    0     0.000    3.231432   12.736754   25.851454
 586 Q     0.6645    0     0.000   32.011961   31.936372   31.652913
 587 Q     0.6645    0     0.000   30.027748   33.485947   32.862337
 588 Q    -1.3290    0     0.000   31.256070   32.522187   32.919029
 589 Q     0.6645    0     0.000   23.961727    7.747877   19.388590
 590 Q     0.6645    0     0.000   21.750748    6.406172   20.503529
 591 Q    -1.3290    0     0.000   22.979070    7.369932   20.560220
 592 Q     0.6645    0     0.000   20.598015   34.695372   17.839015
 593 Q     0.6645    0     0.000   20.125583   35.923694   15.344576
 594 Q    -1.3290    0     0.000   19.690946   35.300084   16.742974
 595 Q     0.6645    0     0.000   33.920584   29.593111   14.985528
 596 Q     0.6645    0     0.000   35.432365   28.534865   12.453295
 597 Q    -1.3290    0     0.000   35.148906   28.875015   14.078460
 598 Q     0.6645    0     0.000   30.708050   33.580433    8.730535
 599 Q     0.6645    0     0.000   32.238728   32.049755   10.563569
 600 Q    -1.3290    0     0.000   31.615118   32.371009    9.184069
 601 Q     0.6645    0     0.000   27.495515   16.383926   26.304988
 602 Q     0.6645    0     0.000   28.251406   13.379261   26.361680
 603 Q    -1.3290    0     0.000   27.873460   14.834350   25.719173
 604 Q     0.6645    0     0.000    4.818802   24.188495   34.033968
 605 Q     0.6645    0     0.000    7.388829   24.925488   35.243392
 606 Q    -1.3290    0     0.000    6.387274   24.150700   34.279632
 607 Q     0.6645    0     0.000   29.574214   36.112666   24.188495
 608 Q     0.6645    0     0.000   29.971056   34.336324   22.109796
 609 Q    -1.3290    0     0.000   29.989954   34.752064   23.640474
 610 Q     0.6645    0     0.000   17.574453    8.333692    4.856596
 611 Q     0.6645    0     0.000   15.136706    7.180959    3.666069
 612 Q    -1.3290    0     0.000   15.987083    8.031336    4.724315
 613 Q     0.6645    0     0.000   35.526851   14.097357   32.616673
 614 Q     0.6645    0     0.000   36.131564   11.924172   34.657577
 615 Q    -1.3290    0     0.000   36.396125   12.982419   33.429255
 616 Q     0.6645    0     0.000   38.172468   29.952159   24.868796
 617 Q     0.6645    0     0.000   36.018180   28.326995   26.097118
 618 Q    -1.3290    0     0.000   37.114221   29.555317   26.021529
 619 Q     0.6645    0     0.000   16.308337    7.728980   31.766296
 620 Q     0.6645    0     0.000   18.481522    6.991987   33.712714
 621 Q    -1.3290    0     0.000   17.347686    6.727425   32.522187
 622 Q     0.6645    0     0.000   33.051310   12.132042   27.892358
 623 Q     0.6645    0     0.000   32.314317    9.221864   28.591556
 624 Q    -1.3290    0     0.000   32.125344   10.771439   28.232508
 625 Q     0.6645    0     0.000   15.854802    7.256548   18.160268
 626 Q     0.6645    0     0.000   15.439063    7.029781   15.382371
 627 Q    -1.3290    0     0.000   15.968186    7.747877   16.648487
 628 Q     0.6645    0     0.000   13.473747    5.706973   11.961966
 629 Q     0.6645    0     0.000   13.435953    3.401507   13.738309
 630 Q    -1.3290    0     0.000   13.303672    4.988877   13.379261
 631 Q     0.6645    0     0.000   10.374596   27.344337    5.442411
 632 Q     0.6645    0     0.000    7.521110   27.495515    4.932185
 633 Q    -1.3290    0     0.000    8.881713   27.797871    5.706973

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.072333903222     0.00000000     0.00000000
 H      1   2   0     1.087612063192   103.48163938     0.00000000
 C      1   2   3     1.613722404876   110.66566063   232.13920837
 H      4   1   2     1.115437134042   113.31787619   177.97821570
 H      4   1   2     1.134416149391   108.37237867   287.25531551
 C      4   1   2     1.482868841132   113.91364612    53.74263700
 H      7   4   1     1.077032961427   114.17296211   183.02100525
 H      7   4   1     1.122719911643   106.06825550    68.43514826
 C      7   4   1     1.437810835959   116.99558811   309.46745717
 H     10   7   4     1.056219674121   119.23089923    56.07057444
 H     10   7   4     1.082312339392   113.39495226   289.65982127
 O     10   7   4     1.465776244861   110.24000881   179.02526442
 H     13  10   7     0.950210502994   104.70710056   168.14225030
 O      1   2   3     1.433143398268   103.48233425   110.94147025
 H     15   1   2     0.953624664111   111.97433456    74.55342992
 O      2   1   3     2.379369664428   171.58351498   142.67023083
 H     17   2   1     0.951787791475   109.35091156    63.70103560
 H     17   2   1     0.973139250056    83.51039245   175.40546843
 O     15   1   2     2.919623263368   109.54754316   179.19151701
 H     20  15   1     0.960676844730   109.01602566   228.09884088
 H     20  15   1     0.965194280961    14.47103111   318.95158044
 O      9   7   4     2.571128157055   131.47200310   184.66413756
 H     23   9   7     0.971287804927    42.96680515    36.19092559
 H     23   9   7     0.941647492430    72.05622500   199.81306512
 O      3   1   2     2.753924472457   144.89257389   318.28918169
 H     26   3   1     1.001299156097   107.50878194    17.05402103
 H     26   3   1     0.997697348899    58.83954173   119.77953060
 O     14  13  10     1.980202009897   166.89439878   235.46245816
 H     29  14  13     0.954829827770    76.96042317   285.69756446
 H     29  14  13     0.964676111449    97.21758770   181.43732987
 O     31  29  14     1.843393609623   151.65698900     1.95854776
 H     32  31  29     1.001698557451   104.34516130   291.10193646
 H     32  31  29     0.959218431850   111.62704163    30.77759079
 O     12  10   7     2.705143249442   145.28345221     0.46506584
 H     35  12  10     1.014790618798    69.28310618   170.39526114
 H     35  12  10     0.981274681218   108.95168089    72.50054629
 O     20  15   1     2.734282355573   103.16799332   101.48300859
 H     38  20  15     0.980866963456   124.76007224   266.59032140
 H     38  20  15     0.974217634823    17.21143161   336.41506040
 O     21  20  15     1.790865712442   173.27330338   286.48816165
 H     41  21  20     0.956817641978   102.77152705   357.46235812
 H     41  21  20     0.990858213873    86.16772512   240.14374099
 O     26   3   1     2.663756745651   145.06919114   216.15468941
 H     44  26   3     0.953047742771   124.46363046   314.53176847
 H     44  26   3     0.977599099836    18.78335265   257.79183942
 O     35  12  10     2.673761395488    76.76696954   287.14681384
 H     47  35  12     0.957287835502     8.16711968     9.12693160
 H     47  35  12     0.958384056629   110.10655654     9.23723607
 O     49  47  35     1.943270439234   150.67227039   185.66601585
 H     50  49  47     0.960468635615    99.55126121   254.73789586
 H     50  49  47     0.965401470892    85.52426580   153.61923483
 O     18  17   2     2.275302177734   166.23408231   268.98863353
 H     53  18  17     0.941381962861    80.62528320   224.91896800
 H     53  18  17     0.981325634028    93.16558848   324.69259364
 O     16  15   1     2.251088625532   132.27648799   210.94639931
 H     56  16  15     0.961353212924    79.59622901   133.07740468
 H     56  16  15     0.980866963456    94.64736293   237.10734601
 O     56  16  15     2.740255462544    81.30997073   325.38050084
 H     59  56  16     0.930268778365    10.04473980    91.89701348
 H     59  56  16     0.979030132325   100.66077070   241.82496698
 O      3   1   2     3.115814500255   128.91434870   198.61795054
 H     62   3   1     0.961873172513    88.31358475   102.77681985
 H     62   3   1     0.988483687271    70.07716337   201.28110802
 O     25  23   9     1.736922565919   148.60396485   275.67037509
 H     65  25  23     0.931557835027   107.90682933   216.89081693
 H     65  25  23     1.034698023580   120.89511878   337.37535777
 O     30  29  14     1.788435070110   176.05258208   111.47287923
 H     68  30  29     0.955928867647   110.99024193   287.74436498
 H     68  30  29     0.972985097522   107.03918472    44.93776852
 O      6   4   1     2.737827605968   123.62340699   186.04281988
 H     71   6   4     0.944933860119    53.85036859   265.16538197
 H     71   6   4     0.966126285741   158.24519110   279.86658338
 O     28  26   3     1.675828153481   176.36196676   270.40895473
 H     74  28  26     0.967160793250   134.17229896   134.84953238
 H     74  28  26     0.913783344125   124.21163027   295.71861284
 O     23   9   7     2.564078781941   158.01324550    95.22894590
 H     77  23   9     0.958227530391   109.00464974   357.02801958
 H     77  23   9     0.954201236637     9.04850134    62.96103591
 O     55  53  18     2.268501708177   147.61483487    29.61688938
 H     80  55  53     0.960416576283   160.09907370   340.09436962
 H     80  55  53     0.941966029111    93.90165072   127.51220474
 O     31  29  14     2.805886669130   106.68189319   172.41571465
 H     83  31  29     0.935681569766    46.26539811   354.50441378
 H     83  31  29     0.964624279189    92.71272466   112.43879900
 O     19  17   2     2.046216019877   149.92092128   141.01712363
 H     86  19  17     0.950526170076   110.96784460   205.48799239
 H     86  19  17     0.959895827681    88.43333748    93.60167796
 O     75  74  28     2.590154435550   108.06693597   240.23526615
 H     89  75  74     0.975038460780    59.66017300   349.21486772
 H     89  75  74     0.958592718520    76.74246999   103.98552476
 O      5   4   1     2.534284909003   163.95383574   346.20231446
 H     92   5   4     1.001199280863   100.38081657    74.25549578
 H     92   5   4     0.957496736287    68.58475480   336.49561096
 O     34  32  31     2.097117068740   158.53719502   140.75318668
 H     95  34  32     0.947259204231   110.77764062   267.54349747
 H     95  34  32     0.966902270139    89.46594563    14.75441222
 Q     53  18  17     4.128123060181   159.92208747    75.98833527
 Q     98  53  18     1.544862453424    80.13426764   206.41188259
 Q     99  98  53     0.822739326883    24.99301288   315.85775699
 Q     56  16  15     6.807848411943   166.40364959    41.43979921
 Q    101  56  57     1.537823136775    55.63309274   271.26571654
 Q    102 101  56     0.820365772080    25.30745616   209.47948476
 Q     82  80  55     3.797156831104   132.16529677    76.27024389
 Q    104  82  80     1.520131573253    53.70006699   298.71424697
 Q    104  82  80     0.825893455598    56.54162503   269.09257013
 Q     70  68  30     6.217161731852   128.13037407   285.15266965
 Q    107  70  68     1.565439235486   116.02694829   358.18002782
 Q    108 107  70     0.834086326467    24.16418830    34.16760858
 Q     51  50  49     6.024292489579    97.61543964   109.19863459
 Q    110  51  50     1.623422311045   100.02157060   192.82562994
 Q    111 110  51     0.865158944934    20.41517805   269.67952741
 Q     45  44  26     4.770345899408   121.59656083   261.22763380
 Q    113  45  44     1.476279106402    68.82086455    86.15794957
 Q    114 113  45     0.811972905952    26.37725090   356.53785101
 Q    104  82  80     2.030098519777   143.17122528    28.18563992
 Q    116 104  82     1.532122710490    91.29141777    90.34922415
 Q    117 116 104     0.822800097229    26.15997400   309.25865331
 Q     54  53  18     5.247913871244   152.31241330   200.53102908
 Q    119  54  53     1.603807968555    24.48886733   175.14053441
 Q    120 119  54     0.835703296631    20.15902380    14.38533896
 Q     43  41  21     5.360615636287   155.68640470   233.26754573
 Q    122  43  41     1.532253242777    54.19086108    24.42298639
 Q    123 122  43     0.832225930863    27.17706369   219.67015502
 Q     85  83  31     2.382435728409   122.28157593   238.35005569
 Q    125  85  83     1.560064101247   142.11932219    40.67539680
 Q    125  85  83     0.853463531734   124.89461298    16.72360849
 Q     53  18  17     1.842661119143    91.69345093    86.43479646
 Q    128  53  18     1.482430436817   142.71631177   182.91205208
 Q    129 128  53     0.824317899842    26.33183368   156.23927846
 Q     75  74  28     2.166979464600    84.75194097    71.78089684
 Q    131  75  74     1.597591937887   129.05805455   230.05841805
 Q    131  75  74     0.851469318296   124.29356392   257.38712034
 Q     76  74  28     3.917014168981   147.37945133   197.55463095
 Q    134  76  74     1.482733961303    81.21422403   331.62501652
 Q    135 134  76     0.816026960339    26.42844684   123.58832093
 Q     73  71   6     5.273262747104   127.38216634   250.73603111
 Q    137  73  71     1.423516771942    78.00394309   121.17499165
 Q    137  73  71     0.797809501072    60.25332811   144.01542110
 Q    106 104  82     2.247442991491   113.18943265   208.94300690
 Q    140 106 104     1.491945039202   123.40827490   103.86344554
 Q    141 140 106     0.821583836258    27.20093788   148.32588517
 Q     92   5   4     4.727673846618   119.25600601   221.50897307
 Q    143  92   5     1.605303709583   140.37635983   230.38003517
 Q    144 143  92     0.869540108333    23.04309525    32.71326138
 Q     98  53  18     2.713687528070   136.37338875   322.67444576
 Q    146  98  53     1.459623239059   117.68004735    38.49282434
 Q    147 146  98     0.823893196962    27.85855826   220.56618276
 Q     50  49  47     1.656140090693   100.95129119    39.08187186
 Q    149  50  49     1.499366532906   142.33263303    71.85258977
 Q    150 149  50     0.824257241400    27.14898287   168.89479466
 Q    132 131  75     2.258982071642   149.70832605   257.69074972
 Q    152 132 131     1.566173681301    76.58858617   160.83457510
 Q    152 132 131     0.838689453850    56.17266525   150.71144252
 Q    108 107  70     2.335401464417   152.33925922   296.47113863
 Q    155 108 107     1.460855913497    66.66116887   274.03873227
 Q    156 155 108     0.804052237109    25.46379854   258.84990209
 Q     38  20  15     3.227971499255    93.68976018   124.90634528
 Q    158  38  20     1.486909546677    19.51779808   188.12458714
 Q    158  38  20     0.812157620170    45.07309498   178.93763977
 Q    147 146  98     4.337211085479   139.94240446    98.37425035
 Q    161 147 146     1.576229678695    62.70500368    17.92943191
 Q    162 161 147     0.852877482409    24.49886567    57.05658179
 Q    107  70  68     4.070012284994    47.10590220   232.94091509
 Q    164 107  70     1.482261785246    67.92761861    57.59003344
 Q    164 107  70     0.815352684426    42.36313311    50.95953422
 Q     70  68  30     4.063557554656   132.94113720   102.59597428
 Q    167  70  68     1.539155612666   104.43861235   223.88274051
 Q    168 167  70     0.835104783845    24.40570790   121.35357447
 Q     45  44  26     3.556880655856   136.96533597   118.26143050
 Q    170  45  44     1.568343074713   138.62910693   331.62719114
 Q    171 170  45     0.839404550857    22.58669344   235.62462426
 Q    101  56  57     4.639331848445    55.14992863    76.79008483
 Q    173 101  56     1.437323902257   101.97012244   168.40040243
 Q    174 173 101     0.821340367935    29.48845393   241.95473723
 Q     87  86  19     2.372698885236   141.65837863   252.57799052
 Q    176  87  86     1.480202688823    88.24760982   219.54367221
 Q    176  87  86     0.828613299435    75.74547913   194.86420629
 Q    171 170  45     4.407958711240   105.38589957    69.23725144
 Q    179 171 170     1.361579964600   109.81488252   212.32331348
 Q    180 179 171     0.770778826902    28.61401879    37.09213848
 Q    150 149  50     3.305903809853   116.04114551   299.69765475
 Q    182 150 149     1.509867543859   148.17126415   352.01979770
 Q    183 182 150     0.826861536172    25.58874723   210.69951239
 Q     51  50  49     3.232228333519    99.62759365   160.91712134
 Q    185  51  50     1.546770829826    54.34266261    78.98126424
 Q    186 185  51     0.826861536172    24.51176095   176.50267536
 Q     32  31  29     2.988126503346   106.15814118   132.88267907
 Q    188  32  31     1.528070678994    31.03371745   150.90221304
 Q    188  32  31     0.836719785830    56.24587526   142.58330243
 Q    187 186 185     2.018662923819   129.90990333   132.60415551
 Q    191 187 186     1.613009609395   125.87392967   198.03455712
 Q    192 191 187     0.875157128749    23.24995244   151.79515320
 Q    117 116 104     2.230201784593   131.78643067   227.34152396
 Q    194 117 116     1.628434831364    97.77160197   124.49855513
 Q    195 194 117     0.881078884096    22.93056025   165.00237267
 Q    139 137  73     2.306815987460   133.22818063    79.83973902
 Q    197 139 137     1.569362928070   157.48520803   157.49163087
 Q    198 197 139     0.843504593941    22.87026656   226.75502568
 Q    135 134  76     3.234099565567   127.83056876   259.79823028
 Q    200 135 134     1.560064101247   145.82719314   111.72301424
 Q    201 200 135     0.848410278108    26.07108848   229.71832747
 Q    169 168 167     2.263051037869   127.73772756   177.59883644
 Q    203 169 168     1.587104281388   137.71347636   217.08767744
 Q    203 169 168     0.852818855326   159.68289786   222.13332114
 Q    165 164 107     2.489457772287    73.73021792   172.37461308
 Q    206 165 164     1.521413816159   119.27686529   320.15162699
 Q    206 165 164     0.834925146345    95.83195848   309.03094288
 Q     43  41  21     3.627037358506   108.33104868   190.19818839
 Q    209  43  41     1.542497974067    34.85346799    60.51934358
 Q    210 209  43     0.834745470188    23.02683773   296.68823645
 Q    166 164 107     2.145157336887   114.41639122    66.88692962
 Q    212 166 164     1.641401839892   157.28243306    76.59610477
 Q    213 212 166     0.869079973305    20.13816464   151.74710361
 Q     77  23   9     2.046362626711   100.40898976    98.88173946
 Q    215  77  23     1.511224668936   153.44206182     4.98544881
 Q    215  77  23     0.837794724261   176.82487685   276.88167039
 Q    190 188  32     1.951922129594   106.93746547   114.78190820
 Q    218 190 188     1.610000000000   148.43368049   317.93056686
 Q    218 190 188     0.851821577562   148.07547525   275.19297504
 Q    214 213 212     2.024129442501   103.93045331   236.31517832
 Q    221 214 213     1.668592221005   147.92845248    86.10753311
 Q    221 214 213     0.888200427831   152.45882243    39.69084916
 Q    120 119  54     2.471780734612   143.25290479    74.50333743
 Q    224 120 119     1.677050983125    77.06510438   166.70607468
 Q    225 224 120     0.892692556259    21.46025281   105.55757664
 Q     88  86  19     2.129530464680   131.37363506   229.86336134
 Q    227  88  86     1.526237203059   104.14199324   182.00168730
 Q    228 227  88     0.834326075345    26.22550845     2.20115744
 Q     66  65  25     2.549392084400   114.65499485   283.18149903
 Q    230  66  65     1.522990479287    82.94620751    84.84751302
 Q    231 230  66     0.825953993876    25.13574961    58.05999967
 Q    101  56  57     2.654373749117    58.02895356   161.64152508
 Q    233 101  56     1.593925970677    68.13451113   260.90938002
 Q    234 233 101     0.863770802933    23.13159066   179.36732937
 Q    112 111 110     2.026548790432   111.73263893   120.75742689
 Q    236 112 111     1.436732403755   137.91928706    16.92574130
 Q    236 112 111     0.790506166959   165.73442460    34.36296182
 Q     70  68  30     2.417478024719   170.51307118   219.71125511
 Q    239  70  68     1.670209567689    77.54820919   166.57715080
 Q    240 239  70     0.896102672689    21.86644190   329.40765660
 Q    153 152 132     2.311471392858    97.06877549   128.09458007
 Q    242 153 152     1.610589954023    98.66390049   171.20687581
 Q    242 153 152     0.866083136887    78.14988242   161.12274823
 Q    231 230  66     2.897740499079   102.47742034   228.79212828
 Q    245 231 230     1.462395295397   103.01717876   186.98280517
 Q    245 231 230     0.813695274658    84.22389655   166.80328944
 Q     68  30  29     1.854346245985   106.72352102   148.11200364
 Q    248  68  30     1.536391877094   138.96416342   173.44997330
 Q    249 248  68     0.846463230152    25.94778777   184.48617139
 Q    122  43  41     2.720202198367    89.43261080   218.22835478
 Q    251 122  43     1.445475700245    58.16540969     1.85491748
 Q    252 251 122     0.805605362445    27.68155596   335.21046439
 Q    110  51  50     2.348297255460    74.40573070   318.86824759
 Q    254 110  51     1.512911101156    89.73228924   306.62369442
 Q    255 254 110     0.830662386292    27.57128050   204.32128753
 Q    136 135 134     2.350170206602   113.44066121   200.66252645
 Q    257 136 135     1.579683512606   143.47046347   272.13706379
 Q    257 136 135     0.864985549012   167.30919030   257.71460949
 Q    181 180 179     2.134783361374   131.89615068   160.85617409
 Q    260 181 180     1.509867543859   140.35681743   350.90388224
 Q    260 181 180     0.824499848393   164.11327243   356.67394753
 Q     44  26   3     3.230510795524   121.27027569   178.06516939
 Q    263  44  26     1.556695217440    10.11223437   335.80062142
 Q    264 263  44     0.846994687114    24.28908784   167.76021938
 Q    198 197 139     3.887325558787   102.77318625   182.34852143
 Q    266 198 197     1.545833108715    35.55164885   108.94342746
 Q    266 198 197     0.840476055578    15.44592241   143.58192710
 Q    100  99  98     3.254627474843   106.88845706   264.77854756
 Q    269 100  99     1.542886904475    22.89275281   271.82835632
 Q    270 269 100     0.844037913840    25.60162473   156.17200372
 Q    192 191 187     2.560429651445   137.72732671   327.85265566
 Q    272 192 191     1.583192976235    51.61836388    22.05200058
 Q    273 272 192     0.854985379992    24.53364222   315.33780536
 Q    134  76  74     2.402602755347   138.81018151   224.43222306
 Q    275 134  76     1.492045575711   133.20965798    99.28625672
 Q    275 134  76     0.805853584716   125.19430912    64.03477123
 Q    210 209  43     2.396539171389   119.69392158   153.61869935
 Q    278 210 209     1.496729768529   103.33148557   196.61690316
 Q    278 210 209     0.837257427557    76.79679244   205.95932088
 Q     78  77  23     2.343586994332   153.26397578   185.52561864
 Q    281  78  77     1.520197355609    70.07734065   238.09756139
 Q    282 281  78     0.825893455598    24.47528618   316.54517235
 Q    144 143  92     2.177452640128    75.12375675   287.33847136
 Q    284 144 143     1.618888507588   110.67884536   225.15194724
 Q    284 144 143     0.875956619930   101.54091985   247.82760833
 Q     92   5   4     2.390606617576   143.81679225   289.25856806
 Q    287  92   5     1.469251510123   145.69451150   251.88404702
 Q    288 287  92     0.817924201867    28.08824941    95.51438450
 Q    233 101  56     2.578371579117    98.87939259    12.62252677
 Q    290 233 101     1.505124579561   152.58051024   291.65236663
 Q    291 290 233     0.825287828579    24.95414053     8.67463832
 Q    202 201 200     2.191643219139   113.01572090   250.54279424
 Q    293 202 201     1.566269453191   165.48906395    95.47125818
 Q    293 202 201     0.832466215531   156.18323586   166.71491687
 Q    177 176  87     2.383044271515    76.37221676   117.87828226
 Q    296 177 176     1.426359001093    57.25829092   181.07377621
 Q    297 296 177     0.817496177361    31.11372111   271.92051757
 Q    235 234 233     2.145320488878   118.16255889   212.17996628
 Q    299 235 234     1.533264491208   135.48196344   249.62651276
 Q    299 235 234     0.848587060943   152.76045736   282.53309415
 Q    175 174 173     3.286244056670    97.65190365   174.84652024
 Q    302 175 174     1.633829856503   101.62701496   131.03768451
 Q    303 302 175     0.864002314812    21.06477143   211.73870825
 Q    198 197 139     2.686447468312   112.46473659    30.77044251
 Q    305 198 197     1.486472334085    76.57412546   149.02128161
 Q    306 305 198     0.795235814083    27.63949268     1.03390277
 Q     75  74  28     2.173614501240   124.35729286   121.88718902
 Q    308  75  74     1.504692659648    89.71620215    34.91440312
 Q    309 308  75     0.823771813065    25.54029646   252.74437851
 Q    146  98  53     2.135228325028    65.50081141   188.13181633
 Q    311 146  98     1.429020643658    70.09191466   236.50923278
 Q    311 146  98     0.798060148109    56.49689721   267.20667189
 Q    197 139 137     2.102403386603    98.00036098   335.07055585
 Q    314 197 139     1.633248297106   119.21363923    10.77862448
 Q    314 197 139     0.856621269874   142.22386769    19.85100550
 Q    147 146  98     2.461239525117    82.76555579    30.22730359
 Q    317 147 146     1.677080797100   162.51130758   356.20844502
 Q    317 147 146     0.896771988858   148.20205825   316.74178834
 Q    177 176  87     2.400104164406   165.30287768   255.23072487
 Q    320 177 178     1.541168387945    92.65588218   132.20328648
 Q    321 320 177     0.850000000000    25.72063840    33.28415494
 Q    193 192 191     2.152347555577   100.72075682   110.80528095
 Q    323 193 192     1.446547614149   164.90189458    88.14857882
 Q    323 193 192     0.800687204843   166.91343658   221.28957515
 Q    200 135 134     1.995394697798    51.31457900   181.77755812
 Q    326 200 135     1.670957809162    83.84310164   300.50713935
 Q    327 326 200     0.880624778211    19.61452198    56.28523791
 Q    160 158  38     2.812223319724    99.08404399   278.54447454
 Q    329 160 158     1.691715106039   102.28412495   100.34479256
 Q    329 160 158     0.909725233244   100.64985559    78.28711257
 Q    175 174 173     2.160185177248    80.58627320   242.83683521
 Q    332 175 174     1.568024234507   135.25105643   313.34930862
 Q    332 175 174     0.851645466142   158.83385430   324.64196928
 Q     42  41  21     2.350340400878   162.51155566   241.29410134
 Q    335  42  41     1.570254756401    83.21697290   249.18073920
 Q    335  42  41     0.856329375883    65.96649124   230.85169606
 Q    200 135 134     1.915698306101    66.56123164    43.44149338
 Q    338 200 135     1.572036895241   104.92229003   297.15513826
 Q    338 200 135     0.851058164875   123.08118180   313.42169276
 Q     47  35  12     1.994918544703    83.59857505   217.96855645
 Q    341  47  35     1.483441943589   137.11855350   306.70241665
 Q    342 341  47     0.816639455329    25.34856842   187.04796067
 Q     71   6   4     2.252221125911   114.72404657    61.61387984
 Q    344  71   6     1.560929210438    88.53303972   148.59496953
 Q    344  71   6     0.841961994392   112.34713660   145.26727435
 Q    152 132 131     2.761068633700   131.82589049   333.85080015
 Q    347 152 132     1.580000000000    65.67444239    39.61560887
 Q    347 152 132     0.848645980371    45.62155754    27.97113815
 Q    158  38  20     2.146765008099   157.54964695   311.00498119
 Q    350 158  38     1.464035518695    92.19907708    71.10187378
 Q    350 158  38     0.822253002427    73.41668140    50.61707094
 Q    233 101  56     2.509262839959   107.14264874    75.39763507
 Q    353 233 101     1.546641522784    58.20483955   185.10440702
 Q    353 233 101     0.846167832052    47.82315484   212.41628810
 Q    297 296 177     2.965821977125    91.17299709   110.42893163
 Q    356 297 296     1.585118292116    86.90896070    91.85322819
 Q    357 356 297     0.849529281426    23.43772777   137.58104665
 Q    318 317 147     2.059465950192   141.67238941    78.91746628
 Q    359 318 317     1.513340675459    79.82830342   111.82302918
 Q    359 318 317     0.823953882205    68.07542742    90.49425358
 Q    220 218 190     2.142918570548   105.75381151   238.48643469
 Q    362 220 218     1.546770829826   167.25207621   349.70101423
 Q    362 220 218     0.850294066779   149.69361331   295.38012762
 Q    325 323 324     2.702776350348    88.54367237   127.26020029
 Q    365 325 323     1.543048929879   139.24080342    33.70647942
 Q    365 325 323     0.826438140456   130.76507783   359.93462875
 Q    279 278 210     2.119056393775    97.19064546   283.00373324
 Q    368 279 278     1.512712794948    80.66422453   214.53435638
 Q    369 368 279     0.816210757096    25.97185186    79.76222471
 Q    106 104  82     1.819093180681   110.16472672   325.55046567
 Q    371 106 104     1.621264938250   154.87104975   237.71360175
 Q    371 106 104     0.866602561732   173.21800523   178.23671098
 Q    316 314 197     2.495536014567   129.00632555   197.95529708
 Q    374 316 314     1.459863007272   170.54037006   321.61966699
 Q    375 374 316     0.824924238946    28.81139821   193.63044044
 Q    286 284 144     2.098118204487   100.97839463    61.00921964
 Q    377 286 284     1.516212386178   128.64653800    53.58085590
 Q    377 286 284     0.824317899842   142.52081440    24.06658785
 Q    170  45  44     3.309516581013    68.16160670   183.20160248
 Q    380 170  45     1.516608057476   138.42445982   180.18266629
 Q    380 170  45     0.831865373723   112.30741819   183.86463352
 Q    223 221 214     1.876192953830   112.34314489   322.01953647
 Q    383 223 221     1.627882059610   155.08606929   332.67682091
 Q    384 383 223     0.865390085453    23.07939211   184.78120854
 Q    121 120 119     2.326392056383   103.72868362   244.87126363
 Q    386 121 120     1.443260198301   116.34281779   292.39368659
 Q    386 121 120     0.797809501072   141.10820801   281.51211480
 Q    259 257 258     1.880478662469   100.67838888   130.01110482
 Q    389 259 257     1.570477634352   152.39244496   226.89226630
 Q    390 389 259     0.857204759669    24.92845158   166.03368418
 Q     89  75  74     2.204019056179   162.52901442     5.32788204
 Q    392  89  75     1.610745169169   149.45294109   295.81236578
 Q    393 392  89     0.864985549012    22.15521495   156.90829401
 Q     54  53  18     2.222206111053    79.67339625   244.09348665
 Q    395  54  53     1.505622794726   110.51233533   300.60829447
 Q    396 395  54     0.812711510931    24.45052648   209.24472973
 Q    363 362 364     2.009701470368   146.15182894   150.63676841
 Q    398 363 362     1.484924240492    80.41324796   225.84801319
 Q    398 363 362     0.807774721070    63.23353821   205.02622935
 Q     43  41  21     2.481169079285   162.94726407   317.06581357
 Q    401  43  41     1.685081600398    73.17471755   104.53790030
 Q    401  43  41     0.897607932229    59.92447330   121.94480816
 Q     47  35  12     1.836300628982   120.58499725   142.13525025
 Q    404  47  35     1.506154042587   129.97320912   100.19678162
 Q    405 404  47     0.832946576918    25.31207484   202.89191190
 Q     59  56  16     2.927046292767   161.24135987   100.05908259
 Q    407  59  56     1.558621185535    34.24178020    84.21344342
 Q    407  59  56     0.849234949822    57.63088301    94.58214060
 Q    331 329 160     2.124547010541   102.91558491   223.33662696
 Q    410 331 329     1.706575518399   168.04037528    54.72777860
 Q    410 331 329     0.897329370967   170.34231928   220.87911646
 Q    195 194 117     2.286066490722   137.07637825   355.00083983
 Q    413 195 194     1.576768847993    67.55195053   287.42085319
 Q    414 413 195     0.852349693494    23.66948544   324.67167779
 Q    300 299 235     2.452121530430   146.28516489   155.08364360
 Q    416 300 299     1.622775400356   109.89000440    11.04435149
 Q    417 416 300     0.854517407664    21.33032100   211.46225992
 Q    266 198 197     2.343266950221    78.47015583   317.92290602
 Q    419 266 198     1.554670383072   147.88308343   201.40662363
 Q    419 266 198     0.859069263797   126.69870353   179.71503113
 Q    243 242 153     2.595727258400   139.90701398   177.52060028
 Q    422 243 242     1.607264757282    61.56586852   329.42992456
 Q    422 243 242     0.877781293945    37.78576297   323.02313366
 Q    370 369 368     2.010323357075   122.78502184   117.18914333
 Q    425 370 369     1.441041290179   150.06572571   142.30954739
 Q    425 370 369     0.810185164021   177.20744601    80.11191253
 Q    239  70  68     2.794154612759    73.77642505   293.20491058
 Q    428 239  70     1.597372843140   128.41682365   219.30360643
 Q    428 239  70     0.855160803592   108.31086681   230.73711815
 Q    263  44  26     2.610344804810   101.78706565   215.60023167
 Q    431 263  44     1.593392606987    90.63230040    45.74998954
 Q    431 263  44     0.849646985518   104.53173713    26.76535603
 Q    193 192 191     2.142218476253   119.72903406   240.62654105
 Q    434 193 192     1.584108582137   122.18964111    87.31989247
 Q    435 434 193     0.845990543682    21.00349463   163.10756349
 Q    206 165 164     1.882578019632    56.09156535   121.72320737
 Q    437 206 165     1.620432041154    90.66677143   172.72892823
 Q    437 206 165     0.869827569119    87.29431396   196.10514636
 Q    188  32  31     2.315469714766   168.55340814   142.22550969
 Q    440 188 190     1.592042712995   162.94947724   181.13001729
 Q    440 188 190     0.854049178912   156.45577192   111.37034494
 Q    125  85  83     3.490358147812    77.99648414   226.17774335
 Q    443 125  85     1.414142849927    98.06283969   188.68176596
 Q    443 125  85     0.796303962065    97.12209939   159.49846790
 Q    280 278 210     2.336364697559   123.31875842    83.59930976
 Q    446 280 278     1.471665722914   131.69791652    42.55330865
 Q    447 446 280     0.812219182241    25.36313576   234.46575982
 Q    320 177 178     2.135275157913   111.65297453   270.42575830
 Q    449 320 177     1.587104281388    96.14729170   111.76932178
 Q    449 320 177     0.856037382361    72.98751236   121.32739552
 Q    305 198 197     2.516068361551   121.14459548   291.89626157
 Q    452 305 198     1.529869275461   104.29904221    19.45205046
 Q    452 305 198     0.830000000000   105.40368257   355.11014055
 Q    453 452 305     3.630426972134   111.46034938   137.33245200
 Q    455 453 452     1.520723512017    84.29720474   333.55888311
 Q    455 453 452     0.840595027347    95.29077851   310.76025594
 Q    365 325 323     2.384554465723   132.70988301   221.95323997
 Q    458 365 325     1.554027026792   138.12160360    54.28411146
 Q    458 365 325     0.827828484651   159.00893274    73.43515564
 Q    243 242 153     2.443276488652   118.87052497   279.01806235
 Q    461 243 242     1.535545505675   157.84667760    97.95633812
 Q    461 243 242     0.838391316749   150.72483191   158.41798457
 Q    292 291 290     2.085497542554   102.20617629    97.39562684
 Q    464 292 291     1.515354743946   160.33230631    23.97839313
 Q    465 464 292     0.834925146345    25.27373688   221.77260936
 Q    421 419 266     3.422426040107   106.81663851    20.91750345
 Q    467 421 419     1.603527361787    19.07241298   266.26624026
 Q    467 421 419     0.861278120005    41.70105193   265.07837888
 Q     55  53  18     2.244125664931    94.11166066   202.04467822
 Q    470  55  53     1.533394926299    89.32398311   110.31620393
 Q    470  55  53     0.829035584279    76.30088454   131.27918723
 Q    204 203 169     2.768158232472   103.11526723   293.32834462
 Q    473 204 203     1.490838690134    96.40532820   268.32335547
 Q    474 473 204     0.815230028888    25.63990656   222.29753200
 Q    313 311 146     2.073885242727   110.95812384   154.91174728
 Q    476 313 311     1.647604321432   136.22876318    60.20998846
 Q    476 313 311     0.860929730001   152.49091432    40.96836073
 Q    432 431 263     2.938860323323    86.21280996   102.38360085
 Q    479 432 431     1.541330594000    52.21150868   292.91300415
 Q    480 479 432     0.829819257429    23.16561414   169.66223876
 Q    230  66  65     2.170783268777    75.35288516   191.19272500
 Q    482 230  66     1.488522757636   115.05303964   123.69145869
 Q    483 482 230     0.842733647127    28.06748048   126.36668723
 Q    261 260 181     2.880034722013    92.44490382   316.47005124
 Q    485 261 260     1.572927207470    89.56111574   174.42968122
 Q    486 485 261     0.845990543682    24.60038362   319.92200956
 Q     59  56  16     1.861048091802   122.14512491    42.45167069
 Q    488  59  56     1.476685477683   129.31491787   241.56718515
 Q    488  59  56     0.831624915452   154.88749161   221.22495693
 Q    184 183 182     2.231725789608    96.95655288    89.86463325
 Q    491 184 183     1.515387739161   115.25701371   178.39378248
 Q    492 491 184     0.830000000000    24.77576351   184.57993599
 Q    250 249 248     2.252309925388   122.57270804   230.81487242
 Q    494 250 249     1.605272562526   167.70163943    56.57563794
 Q    495 494 250     0.863075894693    22.14168013   204.64710557
 Q    136 135 134     1.947100408299    88.05236676   118.05215538
 Q    497 136 135     1.463762275781   144.98392319   262.19305245
 Q    497 136 135     0.797809501072   155.08108779   210.68281237
 Q    190 188  32     2.199295341695   100.08074726   272.53630420
 Q    500 190 188     1.566237529879   111.79425552   279.95271997
 Q    500 190 188     0.846699474430   117.61308655   254.95610911
 Q    443 125  85     2.296214275716   100.00927407   315.87298772
 Q    503 443 125     1.595305613354    72.73329855   228.31754961
 Q    504 503 443     0.848645980371    22.67563221    70.25174747
 Q     41  21  20     1.685763921787   108.51730391    99.18437321
 Q    506  41  21     1.570541307957   145.39982976   233.26946866
 Q    507 506  41     0.853756405540    25.63270376   132.86118850
 Q    278 210 209     2.055748039036   136.03923090    17.45540302
 Q    509 278 210     1.625238444044    77.67633426   114.01953965
 Q    509 278 210     0.866083136887    75.34667232    92.20983732
 Q    115 114 113     2.009104278030    85.73225001   148.53519761
 Q    512 115 114     1.614063195789   149.22577095    26.16072954
 Q    513 512 115     0.871320836432    23.63479930   189.92563482
 Q    227  88  86     2.975533565598   147.03442986    10.31792270
 Q    515 227  88     1.509171958393   126.29225027   193.14254606
 Q    516 515 227     0.834326075345    26.11487003   184.43745821
 Q    175 174 173     2.189497659282   155.02760889   214.19638287
 Q    518 175 174     1.465162107072   137.33996143   255.19546351
 Q    518 175 174     0.815720540381   164.18364746   242.29203449
 Q    153 152 132     2.055675071601   158.16164019   206.67431346
 Q    521 153 152     1.580790941270    69.85219060   132.28906927
 Q    522 521 153     0.862786184405    25.24728475   252.62778602
 Q    403 401  43     1.990854088074   114.98155061    94.48290951
 Q    524 403 401     1.566492898165   118.12446719   137.20157899
 Q    525 524 403     0.841308504652    24.58806239   214.89116078
 Q    203 169 168     2.639185480409    71.92270261    47.17486031
 Q    527 203 169     1.482531618550   107.09717330    98.25060855
 Q    527 203 169     0.829276793357    86.93559515   116.08616532
 Q    415 414 413     2.071014244277    82.88314915   225.49591266
 Q    530 415 414     1.489261561983   167.25583671   311.66255508
 Q    530 415 414     0.825893455598   165.87182745   109.37920704
 Q    180 179 171     2.683020685720   119.94254179   333.60092606
 Q    533 180 179     1.576737137255    87.94226022    97.11204846
 Q    534 533 180     0.845103543952    24.55479145    66.65453098
 Q    450 449 320     1.959693853641   112.56308799   263.04136461
 Q    536 450 449     1.645417880054    90.73920274   227.27464410
 Q    536 450 449     0.872868833216    71.16650362   234.77980206
 Q    462 461 243     2.685181558107   123.65750557    29.26089683
 Q    539 462 461     1.525549081479   126.59718769    55.15030616
 Q    540 539 462     0.838689453850    25.22016108    32.56854489
 Q    409 407  59     3.451521403671   116.27581564   155.88638507
 Q    542 409 407     1.583698203573    13.73319580   293.77719767
 Q    542 409 407     0.859302042358    37.29663069   308.23873375
 Q    241 240 239     2.255969857955   100.92968159   229.52468300
 Q    545 241 240     1.474347313220   139.67608268   121.14201459
 Q    545 241 240     0.817924201867   156.80789325   159.90790146
 Q    127 125  85     3.274217463761   107.23576104   264.27150416
 Q    548 127 125     1.515948547940    24.13654648    44.50763682
 Q    548 127 125     0.817496177361    47.57617978    48.93489760
 Q    406 405 404     1.966138347116   106.66687587   251.57375275
 Q    551 406 405     1.547417202955   161.45173076   213.52753485
 Q    552 551 406     0.829517932296    25.66207130   205.30689486
 Q    137  73  71     2.195928049823   116.19058276   284.36075440
 Q    554 137  73     1.561185447024   112.35111327    33.89021531
 Q    555 554 137     0.843326745692    25.33109563   322.71965975
 Q    120 119  54     2.527409741217    83.70434903   249.16897042
 Q    557 120 119     1.535219853962   119.26838578   152.17676198
 Q    558 557 120     0.844630096551    25.30180077    10.42227761
 Q    237 236 112     2.403767875649   152.06996611    96.80577799
 Q    560 237 236     1.502631025901    83.52853427   237.41043151
 Q    561 560 237     0.828613299435    25.62892347    68.51695264
 Q    281  78  77     2.220202693449   130.09239018    12.92184293
 Q    563 281  78     1.535382688453    68.68146925   141.25646303
 Q    564 563 281     0.829337084665    23.74013195    63.70971919
 Q    190 188  32     2.299217258112   145.04753008   189.11050883
 Q    566 190 188     1.564672489692   133.14162254   269.88023636
 Q    566 190 188     0.860755482120   151.06406519   241.09692446
 Q    471 470  55     2.459959349258   112.62474346    38.67771621
 Q    569 471 470     1.540324641107    82.58054352   190.74085059
 Q    569 471 470     0.844037913840    98.89371509   172.08115786
 Q    160 158  38     1.844207146716   104.79986917   232.62372506
 Q    572 160 158     1.524106295506   149.18261731   176.06493157
 Q    573 572 160     0.838629834909    25.71255814   214.05200599
 Q    552 551 406     2.233495019023   124.20914677   358.98051926
 Q    575 552 551     1.490134222142    92.97612594   164.05581456
 Q    575 552 551     0.820792300159    67.46105257   163.88354331
 Q    121 120 119     2.084802148886    98.43600435   147.17849871
 Q    578 121 120     1.581549872751   162.56871024   175.43036047
 Q    578 121 120     0.855453096318   170.34715273   289.60931453
 Q    321 320 177     2.379075450674   157.95118642   178.19859255
 Q    581 321 320     1.483071137876    81.43303021    83.09412774
 Q    582 581 321     0.823346828499    27.09204290   305.30262042
 Q    388 386 121     2.056331685308   142.31996824   210.79549396
 Q    584 388 386     1.543955957921   110.20034103   136.96245823
 Q    584 388 386     0.839344982710   132.16099432   147.49219702
 Q    172 171 170     1.836028322222   113.11784945   173.77055062
 Q    587 172 171     1.478005412710   121.59208041   168.06806069
 Q    588 587 172     0.826740588093    27.73895524   192.73198031
 Q    406 405 404     1.982195752190   100.33478764   133.50532581
 Q    590 406 405     1.490335532691   149.04184668   283.02416973
 Q    591 590 406     0.826740588093    26.26635770   235.68619607
 Q    582 581 321     1.909188309204   163.59561867    87.58143408
 Q    593 582 581     1.492447654023    85.86415931    69.62549540
 Q    593 582 581     0.818046453449    71.47554610    46.98263254
 Q    485 261 260     2.007236906795    95.17473228   310.53773078
 Q    596 485 261     1.658071168557    81.09125375   170.99052292
 Q    597 596 485     0.891347294830    21.69801360   306.76493922
 Q    479 432 431     2.045238372415   143.48208341   197.34999499
 Q    599 479 432     1.501032977652    68.23393024   317.41094235
 Q    600 599 479     0.818962758616    25.11172843   181.25875126
 Q     92   5   4     1.733955016718    89.10551899   188.32347352
 Q    602  92   5     1.639817062968   149.76187729   249.50828736
 Q    603 602  92     0.865158944934    22.09660681   149.09851330
 Q    293 202 201     2.254794890894    94.24043899    91.72952459
 Q    605 293 202     1.552836114984   138.51386024    27.07417832
 Q    605 293 202     0.840357066966   124.06651482     3.55841646
 Q    170  45  44     2.620076334766    51.85421666    94.14901914
 Q    608 170  45     1.462087548678    92.02256367   292.07859063
 Q    608 170  45     0.806783738061    64.21826466   295.02181309
 Q    456 455 453     2.526776602709   121.87121066    53.54786027
 Q    611 456 455     1.559839735357    60.52374381    71.62960582
 Q    612 611 456     0.847702778101    24.01739348    39.11937864
 Q    541 540 539     2.086288570644   100.40123003   130.05286162
 Q    614 541 540     1.609751533623   140.93303868   245.16043621
 Q    614 541 540     0.862902080192   162.43227388   252.74333312
 Q    533 180 179     2.173016336800    63.13092209    14.60292119
 Q    617 533 180     1.568980560746   102.58377915   123.43976053
 Q    617 533 180     0.854283325367   115.37734898   146.14282054
 Q    520 518 175     1.980934123084   110.71986378   148.07942615
 Q    620 520 518     1.592325343641   132.00163629   234.07567669
 Q    620 520 518     0.862206471792   146.10363381   264.89314867
 Q    145 144 143     2.055310195567   100.50695443   177.16697684
 Q    623 145 144     1.631134574460   160.90368588   330.09894022
 Q    624 623 145     0.847643793111    20.61361849   200.62989872
 Q    148 147 146     2.301847084409    92.32089365   110.92214189
 Q    626 148 147     1.491207564358   120.93800579   173.06185565
 Q    627 626 148     0.819573059587    26.67254711   160.05092760
 Q    457 455 453     1.908507270094   109.85197145   284.84868436
 Q    629 457 455     1.540259718359   122.19904564   353.31343380
 Q    629 457 455     0.845576726264   147.20672406   342.85922551
 Q    501 500 190     2.134595980508   101.27197497    96.32418543
 Q    632 501 500     1.536033853794    81.29037857   155.48907622
 Q    632 501 500     0.837436564762    62.41022663   171.33497671

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.026417401209     0.00000000     0.00000000
 H      1   2   0     2.055288939381   103.48163938     0.00000000
 C      1   2   3     3.049493401389   110.66566063   232.13920837
 H      4   1   2     2.107870702946   113.31787619   177.97821570
 H      4   1   2     2.143735844247   108.37237867   287.25531551
 C      4   1   2     2.802216002265   113.91364612    53.74263700
 H      7   4   1     2.035297334303   114.17296211   183.02100525
 H      7   4   1     2.121633158106   106.06825550    68.43514826
 C      7   4   1     2.717068712346   116.99558811   309.46745717
 H     10   7   4     1.995965921348   119.23089923    56.07057444
 H     10   7   4     2.045273912814   113.39495226   289.65982127
 O     10   7   4     2.769915676396   110.24000881   179.02526442
 H     13  10   7     1.795637620234   104.70710056   168.14225030
 O      1   2   3     2.708248533364   103.48233425   110.94147025
 H     15   1   2     1.802089449722   111.97433456    74.55342992
 O      2   1   3     4.496357037129   171.58351498   142.67023083
 H     17   2   1     1.798618263497   109.35091156    63.70103560
 H     17   2   1     1.838966672776    83.51039245   175.40546843
 O     15   1   2     5.517288381991   109.54754316   179.19151701
 H     20  15   1     1.815416139739   109.01602566   228.09884088
 H     20  15   1     1.823952857044    14.47103111   318.95158044
 O      9   7   4     4.858728072047   131.47200310   184.66413756
 H     23   9   7     1.835467948530    42.96680515    36.19092559
 H     23   9   7     1.779455875387    72.05622500   199.81306512
 O      3   1   2     5.204163046448   144.89257389   318.28918169
 H     26   3   1     1.892181183149   107.50878194    17.05402103
 H     26   3   1     1.885374753958    58.83954173   119.77953060
 O     14  13  10     3.742039488546   166.89439878   235.46245816
 H     29  14  13     1.804366878985    76.96042317   285.69756446
 H     29  14  13     1.822973658574    97.21758770   181.43732987
 O     31  29  14     3.483509079209   151.65698900     1.95854776
 H     32  31  29     1.892935942327   104.34516130   291.10193646
 H     32  31  29     1.812660138805   111.62704163    30.77759079
 O     12  10   7     5.111979894471   145.28345221     0.46506584
 H     35  12  10     1.917676352800    69.28310618   170.39526114
 H     35  12  10     1.854340409653   108.95168089    72.50054629
 O     20  15   1     5.167044824847   103.16799332   101.48300859
 H     38  20  15     1.853569934743   124.76007224   266.59032140
 H     38  20  15     1.841004524652    17.21143161   336.41506040
 O     21  20  15     3.384245739145   173.27330338   286.48816165
 H     41  21  20     1.808123303442   102.77152705   357.46235812
 H     41  21  20     1.872450661767    86.16772512   240.14374099
 O     26   3   1     5.033770736665   145.06919114   216.15468941
 H     44  26   3     1.800999226388   124.46363046   314.53176847
 H     44  26   3     1.847394567458    18.78335265   257.79183942
 O     35  12  10     5.052676784923    76.76696954   287.14681384
 H     47  35  12     1.809011840433     8.16711968     9.12693160
 H     47  35  12     1.811083398145   110.10655654     9.23723607
 O     49  47  35     3.672248934297   150.67227039   185.66601585
 H     50  49  47     1.815022681533    99.55126121   254.73789586
 H     50  49  47     1.824344389270    85.52426580   153.61923483
 O     18  17   2     4.299697987831   166.23408231   268.98863353
 H     53  18  17     1.778954097220    80.62528320   224.91896800
 H     53  18  17     1.854436696509    93.16558848   324.69259364
 O     16  15   1     4.253941005441   132.27648799   210.94639931
 H     56  16  15     1.816694290392    79.59622901   133.07740468
 H     56  16  15     1.853569934743    94.64736293   237.10734601
 O     56  16  15     5.178332361189    81.30997073   325.38050084
 H     59  56  16     1.757953222047    10.04473980    91.89701348
 H     59  56  16     1.850098826951   100.66077070   241.82496698
 O      3   1   2     5.888036089583   128.91434870   198.61795054
 H     62   3   1     1.817676871615    88.31358475   102.77681985
 H     62   3   1     1.867963456790    70.07716337   201.28110802
 O     25  23   9     3.282307965415   148.60396485   275.67037509
 H     65  25  23     1.760389186109   107.90682933   216.89081693
 H     65  25  23     1.955295895875   120.89511878   337.37535777
 O     30  29  14     3.379652490808   176.05258208   111.47287923
 H     68  30  29     1.806443763361   110.99024193   287.74436498
 H     68  30  29     1.838675366703   107.03918472    44.93776852
 O      6   4   1     5.173744377169   123.62340699   186.04281988
 H     71   6   4     1.785666210295    53.85036859   265.16538197
 H     71   6   4     1.825714090833   158.24519110   279.86658338
 O     28  26   3     3.166856257594   176.36196676   270.40895473
 H     74  28  26     1.827669026709   134.17229896   134.84953238
 H     74  28  26     1.726800266135   124.21163027   295.71861284
 O     23   9   7     4.845406683667   158.01324550    95.22894590
 H     77  23   9     1.810787606423   109.00464974   357.02801958
 H     77  23   9     1.803179013893     9.04850134    62.96103591
 O     55  53  18     4.286846962786   147.61483487    29.61688938
 H     80  55  53     1.814924303654   160.09907370   340.09436962
 H     80  55  53     1.780057822478    93.90165072   127.51220474
 O     31  29  14     5.302357367476   106.68189319   172.41571465
 H     83  31  29     1.768181915416    46.26539811   354.50441378
 H     83  31  29     1.822875709798    92.71272466   112.43879900
 O     19  17   2     3.866787888409   149.92092128   141.01712363
 H     86  19  17     1.796234144569   110.96784460   205.48799239
 H     86  19  17     1.813940231411    88.43333748    93.60167796
 O     75  74  28     4.894682527751   108.06693597   240.23526615
 H     89  75  74     1.842555660914    59.66017300   349.21486772
 H     89  75  74     1.811477711974    76.74246999   103.98552476
 O      5   4   1     4.789104423345   163.95383574   346.20231446
 H     92   5   4     1.891992446309   100.38081657    74.25549578
 H     92   5   4     1.809406605706    68.58475480   336.49561096
 O     34  32  31     3.962976930690   158.53719502   140.75318668
 H     95  34  32     1.790060473832   110.77764062   267.54349747
 H     95  34  32     1.827180488830    89.46594563    14.75441222
 Q     53  18  17     7.801022030867   159.92208747    75.98833527
 Q     98  53  18     2.919366951550    80.13426764   206.41188259
 Q     99  98  53     1.554752007416    24.99301288   315.85775699
 Q     56  16  15    12.864969059824   166.40364959    41.43979921
 Q    101  56  57     2.906064570912    55.63309274   271.26571654
 Q    102 101  56     1.550266638874    25.30745616   209.47948476
 Q     82  80  55     7.175586498335   132.16529677    76.27024389
 Q    104  82  80     2.872632360975    53.70006699   298.71424697
 Q    104  82  80     1.560712446879    56.54162503   269.09257013
 Q     70  68  30    11.748733003495   128.13037407   285.15266965
 Q    107  70  68     2.958251434364   116.02694829   358.18002782
 Q    108 107  70     1.576194729072    24.16418830    34.16760858
 Q     51  50  49    11.384262955943    97.61543964   109.19863459
 Q    110  51  50     3.067823567573   100.02157060   192.82562994
 Q    111 110  51     1.634913468238    20.41517805   269.67952741
 Q     45  44  26     9.014647313956   121.59656083   261.22763380
 Q    113  45  44     2.789763208330    68.82086455    86.15794957
 Q    114 113  45     1.534406420413    26.37725090   356.53785101
 Q    104  82  80     3.836330227257   143.17122528    28.18563992
 Q    116 104  82     2.895292326388    91.29141777    90.34922415
 Q    117 116 104     1.554866846727    26.15997400   309.25865331
 Q     54  53  18     9.917119991058   152.31241330   200.53102908
 Q    119  54  53     3.030757831969    24.48886733   175.14053441
 Q    120 119  54     1.579250359848    20.15902380    14.38533896
 Q     43  41  21    10.130095461798   155.68640470   233.26754573
 Q    122  43  41     2.895538996661    54.19086108    24.42298639
 Q    123 122  43     1.572679090878    27.17706369   219.67015502
 Q     85  83  31     4.502151058362   122.28157593   238.35005569
 Q    125  85  83     2.948093902719   142.11932219    40.67539680
 Q    125  85  83     1.612812340267   124.89461298    16.72360849
 Q     53  18  17     3.482124872804    91.69345093    86.43479646
 Q    128  53  18     2.801387538172   142.71631177   182.91205208
 Q    129 128  53     1.557735077991    26.33183368   156.23927846
 Q     75  74  28     4.094997725926    84.75194097    71.78089684
 Q    131  75  74     3.019011236366   129.05805455   230.05841805
 Q    131  75  74     1.609043823017   124.29356392   257.38712034
 Q     76  74  28     7.402084042064   147.37945133   197.55463095
 Q    134  76  74     2.801961116326    81.21422403   331.62501652
 Q    135 134  76     1.542067472937    26.42844684   123.58832093
 Q     73  71   6     9.965022424237   127.38216634   250.73603111
 Q    137  73  71     2.690056846014    78.00394309   121.17499165
 Q    137  73  71     1.507641464066    60.25332811   144.01542110
 Q    106 104  82     4.247051755518   113.18943265   208.94300690
 Q    140 106 104     2.819367530955   123.40827490   103.86344554
 Q    141 140 106     1.552568446584    27.20093788   148.32588517
 Q     92   5   4     8.934008820611   119.25600601   221.50897307
 Q    143  92   5     3.033584372879   140.37635983   230.38003517
 Q    144 143  92     1.643192667210    23.04309525    32.71326138
 Q     98  53  18     5.128126241089   136.37338875   322.67444576
 Q    146  98  53     2.758288180528   117.68004735    38.49282434
 Q    147 146  98     1.556932505859    27.85855826   220.56618276
 Q     50  49  47     3.129651210817   100.95129119    39.08187186
 Q    149  50  49     2.833392121560   142.33263303    71.85258977
 Q    150 149  50     1.557620450147    27.14898287   168.89479466
 Q    132 131  75     4.268857456841   149.70832605   257.69074972
 Q    152 132 131     2.959639335814    76.58858617   160.83457510
 Q    152 132 131     1.584893379185    56.17266525   150.71144252
 Q    108 107  70     4.413269180506   152.33925922   296.47113863
 Q    155 108 107     2.760617597629    66.66116887   274.03873227
 Q    156 155 108     1.519438525503    25.46379854   258.84990209
 Q     38  20  15     6.099982101694    93.68976018   124.90634528
 Q    158  38  20     2.809851829133    19.51779808   188.12458714
 Q    158  38  20     1.534755479698    45.07309498   178.93763977
 Q    147 146  98     8.196141136562   139.94240446    98.37425035
 Q    161 147 146     2.978642416893    62.70500368    17.92943191
 Q    162 161 147     1.611704867541    24.49886567    57.05658179
 Q    107  70  68     7.691208580333    47.10590220   232.94091509
 Q    164 107  70     2.801068832892    67.92761861    57.59003344
 Q    164 107  70     1.540793276122    42.36313311    50.95953422
 Q     70  68  30     7.679010907726   132.94113720   102.59597428
 Q    167  70  68     2.908582585426   104.43861235   223.88274051
 Q    168 167  70     1.578119334594    24.40570790   121.35357447
 Q     45  44  26     6.721530330609   136.96533597   118.26143050
 Q    170  45  44     2.963738895239   138.62910693   331.62719114
 Q    171 170  45     1.586244716688    22.58669344   235.62462426
 Q    101  56  57     8.767066637941    55.14992863    76.79008483
 Q    173 101  56     2.716148541005   101.97012244   168.40040243
 Q    174 173 101     1.552108358132    29.48845393   241.95473723
 Q     87  86  19     4.483751091356   141.65837863   252.57799052
 Q    176  87  86     2.797177704570    88.24760982   219.54367221
 Q    176  87  86     1.565852206856    75.74547913   194.86420629
 Q    171 170  45     8.329834773877   105.38589957    69.23725144
 Q    179 171 170     2.573013242528   109.81488252   212.32331348
 Q    180 179 171     1.456560892669    28.61401879    37.09213848
 Q    150 149  50     6.247252825709   116.04114551   299.69765475
 Q    182 150 149     2.853236156391   148.17126415   352.01979770
 Q    183 182 150     1.562541854038    25.58874723   210.69951239
 Q     51  50  49     6.108026352651    99.62759365   160.91712134
 Q    185  51  50     2.922973260309    54.34266261    78.98126424
 Q    186 185  51     1.562541854038    24.51176095   176.50267536
 Q     32  31  29     5.646740744836   106.15814118   132.88267907
 Q    188  32  31     2.887635096573    31.03371745   150.90221304
 Q    188  32  31     1.581171246053    56.24587526   142.58330243
 Q    187 186 185     3.814720082718   129.90990333   132.60415551
 Q    191 187 186     3.048146413139   125.87392967   198.03455712
 Q    192 191 187     1.653807297484    23.24995244   151.79515320
 Q    117 116 104     4.214470596262   131.78643067   227.34152396
 Q    194 117 116     3.077295858216    97.77160197   124.49855513
 Q    195 194 117     1.664997793323    22.93056025   165.00237267
 Q    139 137  73     4.359250457650   133.22818063    79.83973902
 Q    197 139 137     2.965666138781   157.48520803   157.49163087
 Q    198 197 139     1.593992675253    22.87026656   226.75502568
 Q    135 134  76     6.111562468755   127.83056876   259.79823028
 Q    200 135 134     2.948093902719   145.82719314   111.72301424
 Q    201 200 135     1.603263074829    26.07108848   229.71832747
 Q    169 168 167     4.276546688659   127.73772756   177.59883644
 Q    203 169 168     2.999192437797   137.71347636   217.08767744
 Q    203 169 168     1.611594078411   159.68289786   222.13332114
 Q    165 164 107     4.704393411584    73.73021792   172.37461308
 Q    206 165 164     2.875055448905   119.27686529   320.15162699
 Q    206 165 164     1.577779868917    95.83195848   309.03094288
 Q     43  41  21     6.854107285078   108.33104868   190.19818839
 Q    209  43  41     2.914898733115    34.85346799    60.51934358
 Q    210 209  43     1.577440330187    23.02683773   296.68823645
 Q    166 164 107     4.053759880888   114.41639122    66.88692962
 Q    212 166 164     3.101799953110   157.28243306    76.59610477
 Q    213 212 166     1.642323138022    20.13816464   151.74710361
 Q     77  23   9     3.867064935176   100.40898976    98.88173946
 Q    215  77  23     2.855800751114   153.44206182     4.98544881
 Q    215  77  23     1.583202585298   176.82487685   276.88167039
 Q    190 188  32     3.688598259674   106.93746547   114.78190820
 Q    218 190 188     3.042459075613   148.43368049   317.93056686
 Q    218 190 188     1.609709496557   148.07547525   275.19297504
 Q    214 213 212     3.825050305934   103.93045331   236.31517832
 Q    221 214 213     3.153182326892   147.92845248    86.10753311
 Q    221 214 213     1.678455560633   152.45882243    39.69084916
 Q    120 119  54     4.670988651520   143.25290479    74.50333743
 Q    224 120 119     3.169167070729    77.06510438   166.70607468
 Q    225 224 120     1.686944453119    21.46025281   105.55757664
 Q     88  86  19     4.024229372087   131.37363506   229.86336134
 Q    227  88  86     2.884170329183   104.14199324   182.00168730
 Q    228 227  88     1.576647788791    26.22550845     2.20115744
 Q     66  65  25     4.817652847502   114.65499485   283.18149903
 Q    230  66  65     2.878034910423    82.94620751    84.84751302
 Q    231 230  66     1.560826847644    25.13574961    58.05999967
 Q    101  56  57     5.016039442900    58.02895356   161.64152508
 Q    233 101  56     3.012083562325    68.13451113   260.90938002
 Q    234 233 101     1.632290260021    23.13159066   179.36732937
 Q    112 111 110     3.829622210945   111.73263893   120.75742689
 Q    236 112 111     2.715030770828   137.91928706    16.92574130
 Q    236 112 111     1.493840162728   165.73442460    34.36296182
 Q     70  68  30     4.568371401492   170.51307118   219.71125511
 Q    239  70  68     3.156238669187    77.54820919   166.57715080
 Q    240 239  70     1.693388639257    21.86644190   329.40765660
 Q    153 152 132     4.368047898895    97.06877549   128.09458007
 Q    242 153 152     3.043573927148    98.66390049   171.20687581
 Q    242 153 152     1.636659937924    78.14988242   161.12274823
 Q    231 230  66     5.475935950431   102.47742034   228.79212828
 Q    245 231 230     2.763526607836   103.01717876   186.98280517
 Q    245 231 230     1.537661225569    84.22389655   166.80328944
 Q     68  30  29     3.504206562377   106.72352102   148.11200364
 Q    248  68  30     2.903359882089   138.96416342   173.44997330
 Q    249 248  68     1.599583687422    25.94778777   184.48617139
 Q    122  43  41     5.140437183804    89.43261080   218.22835478
 Q    251 122  43     2.731553206702    58.16540969     1.85491748
 Q    252 251 122     1.522373507039    27.68155596   335.21046439
 Q    110  51  50     4.437638693858    74.40573070   318.86824759
 Q    254 110  51     2.858987646153    89.73228924   306.62369442
 Q    255 254 110     1.569724419841    27.57128050   204.32128753
 Q    136 135 134     4.441178058579   113.44066121   200.66252645
 Q    257 136 135     2.985169217097   143.47046347   272.13706379
 Q    257 136 135     1.634585797433   167.30919030   257.71460949
 Q    181 180 179     4.034155908249   131.89615068   160.85617409
 Q    260 181 180     2.853236156391   140.35681743   350.90388224
 Q    260 181 180     1.558078910922   164.11327243   356.67394753
 Q     44  26   3     6.104780676217   121.27027569   178.06516939
 Q    263  44  26     2.941727634946    10.11223437   335.80062142
 Q    264 263  44     1.600587995533    24.28908784   167.76021938
 Q    198 197 139     7.345980699500   102.77318625   182.34852143
 Q    266 198 197     2.921201224220    35.55164885   108.94342746
 Q    266 198 197     1.588269567161    15.44592241   143.58192710
 Q    100  99  98     6.150354595388   106.88845706   264.77854756
 Q    269 100  99     2.915633705071    22.89275281   271.82835632
 Q    270 269 100     1.595000503805    25.60162473   156.17200372
 Q    192 191 187     4.838510826403   137.72732671   327.85265566
 Q    272 192 191     2.991801142232    51.61836388    22.05200058
 Q    273 272 192     1.615688216691    24.53364222   315.33780536
 Q    134  76  74     4.540261216210   138.81018151   224.43222306
 Q    275 134  76     2.819557517423   133.20965798    99.28625672
 Q    275 134  76     1.522842579152   125.19430912    64.03477123
 Q    210 209  43     4.528802703139   119.69392158   153.61869935
 Q    278 210 209     2.828409359007   103.33148557   196.61690316
 Q    278 210 209     1.582187241675    76.79679244   205.95932088
 Q     78  77  23     4.428737590306   153.26397578   185.52561864
 Q    281  78  77     2.872756671612    70.07734065   238.09756139
 Q    282 281  78     1.560712446879    24.47528618   316.54517235
 Q    144 143  92     4.114789159426    75.12375675   287.33847136
 Q    284 144 143     3.059255920694   110.67884536   225.15194724
 Q    284 144 143     1.655318116864   101.54091985   247.82760833
 Q     92   5   4     4.517591801159   143.81679225   289.25856806
 Q    287  92   5     2.776482975984   145.69451150   251.88404702
 Q    288 287  92     1.545652739835    28.08824941    95.51438450
 Q    233 101  56     4.872416156018    98.87939259    12.62252677
 Q    290 233 101     2.844273252804   152.58051024   291.65236663
 Q    291 290 233     1.559567977672    24.95414053     8.67463832
 Q    202 201 200     4.141605467439   113.01572090   250.54279424
 Q    293 202 201     2.959820318458   165.48906395    95.47125818
 Q    293 202 201     1.573133163095   156.18323586   166.71491687
 Q    177 176  87     4.503301038173    76.37221676   117.87828226
 Q    296 177 176     2.695427880720    57.25829092   181.07377621
 Q    297 296 177     1.544843890740    31.11372111   271.92051757
 Q    235 234 233     4.054068193470   118.16255889   212.17996628
 Q    299 235 234     2.897449979250   135.48196344   249.62651276
 Q    299 235 234     1.603597145972   152.76045736   282.53309415
 Q    175 174 173     6.210101276333    97.65190365   174.84652024
 Q    302 175 174     3.087490978214   101.62701496   131.03768451
 Q    303 302 175     1.632727754068    21.06477143   211.73870825
 Q    198 197 139     5.076649988276   112.46473659    30.77044251
 Q    305 198 197     2.809025617071    76.57412546   149.02128161
 Q    306 305 198     1.502777900502    27.63949268     1.03390277
 Q     75  74  28     4.107536128063   124.35729286   121.88718902
 Q    308  75  74     2.843457042457    89.71620215    34.91440312
 Q    309 308  75     1.556703123536    25.54029646   252.74437851
 Q    146  98  53     4.034996767693    65.50081141   188.13181633
 Q    311 146  98     2.700457656233    70.09191466   236.50923278
 Q    311 146  98     1.508115118323    56.49689721   267.20667189
 Q    197 139 137     3.972966623708    98.00036098   335.07055585
 Q    314 197 139     3.086391990224   119.21363923    10.77862448
 Q    314 197 139     1.618779600553   142.22386769    19.85100550
 Q    147 146  98     4.651068652454    82.76555579    30.22730359
 Q    317 147 146     3.169223410976   162.51130758   356.20844502
 Q    317 147 146     1.694653463513   148.20205825   316.74178834
 Q    177 176  87     4.535539563612   165.30287768   255.23072487
 Q    320 177 178     2.912386179472    92.65588218   132.20328648
 Q    321 320 177     1.606267213833    25.72063840    33.28415494
 Q    193 192 191     4.067347425056   100.72075682   110.80528095
 Q    323 193 192     2.733578830419   164.90189458    88.14857882
 Q    323 193 192     1.513079536089   166.91343658   221.28957515
 Q    200 135 134     3.770749507917    51.31457900   181.77755812
 Q    326 200 135     3.157652640654    83.84310164   300.50713935
 Q    327 326 200     1.664139657565    19.61452198    56.28523791
 Q    160 158  38     5.314331901705    99.08404399   278.54447454
 Q    329 160 158     3.196878247031   102.28412495   100.34479256
 Q    329 160 158     1.719131547948   100.64985559    78.28711257
 Q    175 174 173     4.082158383554    80.58627320   242.83683521
 Q    332 175 174     2.963136374569   135.25105643   313.34930862
 Q    332 175 174     1.609376694204   158.83385430   324.64196928
 Q     42  41  21     4.441499679150   162.51155566   241.29410134
 Q    335  42  41     2.967351450085    83.21697290   249.18073920
 Q    335  42  41     1.618228000850    65.96649124   230.85169606
 Q    200 135 134     3.620145153749    66.56123164    43.44149338
 Q    338 200 135     2.970719204426   104.92229003   297.15513826
 Q    338 200 135     1.608266855651   123.08118180   313.42169276
 Q     47  35  12     3.769849708969    83.59857505   217.96855645
 Q    341  47  35     2.803299008956   137.11855350   306.70241665
 Q    342 341  47     1.543224920726    25.34856842   187.04796067
 Q     71   6   4     4.256081121004   114.72404657    61.61387984
 Q    344  71   6     2.949728722167    88.53303972   148.59496953
 Q    344  71   6     1.591077584570   112.34713660   145.26727435
 Q    152 132 131     5.217663554652   131.82589049   333.85080015
 Q    347 152 132     2.985767291596    65.67444239    39.61560887
 Q    347 152 132     1.603708487554    45.62155754    27.97113815
 Q    158  38  20     4.056797939193   157.54964695   311.00498119
 Q    350 158  38     2.766626180667    92.19907708    71.10187378
 Q    350 158  38     1.553832987381    73.41668140    50.61707094
 Q    233 101  56     4.741819565548   107.14264874    75.39763507
 Q    353 233 101     2.922728905413    58.20483955   185.10440702
 Q    353 233 101     1.599025465913    47.82315484   212.41628810
 Q    297 296 177     5.604591298732    91.17299709   110.42893163
 Q    356 297 296     2.995439461968    86.90896070    91.85322819
 Q    357 356 297     1.605377684642    23.43772777   137.58104665
 Q    318 317 147     3.891826627999   141.67238941    78.91746628
 Q    359 318 317     2.859799423942    79.82830342   111.82302918
 Q    359 318 317     1.557047184348    68.07542742    90.49425358
 Q    220 218 190     4.049529225630   105.75381151   238.48643469
 Q    362 220 218     2.922973260309   167.25207621   349.70101423
 Q    362 220 218     1.606822919511   149.69361331   295.38012762
 Q    325 323 324     5.107507103397    88.54367237   127.26020029
 Q    365 325 323     2.915939888711   139.24080342    33.70647942
 Q    365 325 323     1.561741752089   130.76507783   359.93462875
 Q    279 278 210     4.004436246570    97.19064546   283.00373324
 Q    368 279 278     2.858612901731    80.66422453   214.53435638
 Q    369 368 279     1.542414798473    25.97185186    79.76222471
 Q    106 104  82     3.437587923571   110.16472672   325.55046567
 Q    371 106 104     3.063746723822   154.87104975   237.71360175
 Q    371 106 104     1.637641508628   173.21800523   178.23671098
 Q    316 314 197     4.715879624869   129.00632555   197.95529708
 Q    374 316 314     2.758741276786   170.54037006   321.61966699
 Q    375 374 316     1.558880892841    28.81139821   193.63044044
 Q    286 284 144     3.964868803075   100.97839463    61.00921964
 Q    377 286 284     2.865226170736   128.64653800    53.58085590
 Q    377 286 284     1.557735077991   142.52081440    24.06658785
 Q    170  45  44     6.254079973786    68.16160670   183.20160248
 Q    380 170  45     2.865973881127   138.42445982   180.18266629
 Q    380 170  45     1.571997736629   112.30741819   183.86463352
 Q    223 221 214     3.545490857131   112.34314489   322.01953647
 Q    383 223 221     3.076251270987   155.08606929   332.67682091
 Q    384 383 223     1.635350260516    23.07939211   184.78120854
 Q    121 120 119     4.396243866693   103.72868362   244.87126363
 Q    386 121 120     2.727366514778   116.34281779   292.39368659
 Q    386 121 120     1.507641464066   141.10820801   281.51211480
 Q    259 257 258     3.553589672748   100.67838888   130.01110482
 Q    389 259 257     2.967772628374   152.39244496   226.89226630
 Q    390 389 259     1.619882236469    24.92845158   166.03368418
 Q     89  75  74     4.164992410122   162.52901442     5.32788204
 Q    392  89  75     3.043867241265   149.45294109   295.81236578
 Q    393 392  89     1.634585797433    22.15521495   156.90829401
 Q     54  53  18     4.199360963016    79.67339625   244.09348665
 Q    395  54  53     2.845214743022   110.51233533   300.60829447
 Q    396 395  54     1.535802181545    24.45052648   209.24472973
 Q    363 362 364     3.797785389935   146.15182894   150.63676841
 Q    398 363 362     2.806100144150    80.41324796   225.84801319
 Q    398 363 362     1.526473000727    63.23353821   205.02622935
 Q     43  41  21     4.688730051802   162.94726407   317.06581357
 Q    401  43  41     3.184342738062    73.17471755   104.53790030
 Q    401  43  41     1.696233167548    59.92447330   121.94480816
 Q     47  35  12     3.470105288323   120.58499725   142.13525025
 Q    404  47  35     2.846218655987   129.97320912   100.19678162
 Q    405 404  47     1.574040914563    25.31207484   202.89191190
 Q     59  56  16     5.531315874639   161.24135987   100.05908259
 Q    407  59  56     2.945367187190    34.24178020    84.21344342
 Q    407  59  56     1.604821478519    57.63088301    94.58214060
 Q    331 329 160     4.014812008564   102.91558491   223.33662696
 Q    410 331 329     3.224960356629   168.04037528    54.72777860
 Q    410 331 329     1.695706763051   170.34231928   220.87911646
 Q    195 194 117     4.320039591398   137.07637825   355.00083983
 Q    413 195 194     2.979661299205    67.55195053   287.42085319
 Q    414 413 195     1.610707491036    23.66948544   324.67167779
 Q    300 299 235     4.633838139605   146.28516489   155.08364360
 Q    416 300 299     3.066601083537   109.89000440    11.04435149
 Q    417 416 300     1.614803877152    21.33032100   211.46225992
 Q    266 198 197     4.428132794587    78.47015583   317.92290602
 Q    419 266 198     2.937901252524   147.88308343   201.40662363
 Q    419 266 198     1.623405638645   126.69870353   179.71503113
 Q    243 242 153     4.905213636730   139.90701398   177.52060028
 Q    422 243 242     3.037290215966    61.56586852   329.42992456
 Q    422 243 242     1.658766251035    37.78576297   323.02313366
 Q    370 369 368     3.798960585496   122.78502184   117.18914333
 Q    425 370 369     2.723173386110   150.06572571   142.30954739
 Q    425 370 369     1.531028077766   177.20744601    80.11191253
 Q    239  70  68     5.280186993946    73.77642505   293.20491058
 Q    428 239  70     3.018597207297   128.41682365   219.30360643
 Q    428 239  70     1.616019719253   108.31086681   230.73711815
 Q    263  44  26     4.932836796196   101.78706565   215.60023167
 Q    431 263  44     3.011075651020    90.63230040    45.74998954
 Q    431 263  44     1.605600113141   104.53173713    26.76535603
 Q    193 192 191     4.048206239144   119.72903406   240.62654105
 Q    434 193 192     2.993531386633   122.18964111    87.31989247
 Q    435 434 193     1.598690439447    21.00349463   163.10756349
 Q    206 165 164     3.557556882844    56.09156535   121.72320737
 Q    437 206 165     3.062172776413    90.66677143   172.72892823
 Q    437 206 165     1.643735889370    87.29431396   196.10514636
 Q    188  32  31     4.375603632297   168.55340814   142.22550969
 Q    440 188 190     3.008524721065   162.94947724   181.13001729
 Q    440 188 190     1.613919053044   156.45577192   111.37034494
 Q    125  85  83     6.595821008666    77.99648414   226.17774335
 Q    443 125  85     2.672342700605    98.06283969   188.68176596
 Q    443 125  85     1.504796407659    97.12209939   159.49846790
 Q    280 278 210     4.415089427348   123.31875842    83.59930976
 Q    446 280 278     2.781045176987   131.69791652    42.55330865
 Q    447 446 280     1.534871815153    25.36313576   234.46575982
 Q    320 177 178     4.035085269021   111.65297453   270.42575830
 Q    449 320 177     2.999192437797    96.14729170   111.76932178
 Q    449 320 177     1.617676213062    72.98751236   121.32739552
 Q    305 198 197     4.754680137556   121.14459548   291.89626157
 Q    452 305 198     2.891033951322   104.29904221    19.45205046
 Q    452 305 198     1.568472691155   105.40368257   355.11014055
 Q    453 452 305     6.860512726535   111.46034938   137.33245200
 Q    455 453 452     2.873750963126    84.29720474   333.55888311
 Q    455 453 452     1.588494391221    95.29077851   310.76025594
 Q    365 325 323     4.506154891636   132.70988301   221.95323997
 Q    458 365 325     2.936685485349   138.12160360    54.28411146
 Q    458 365 325     1.564369121850   159.00893274    73.43515564
 Q    243 242 153     4.617123433001   118.87052497   279.01806235
 Q    461 243 242     2.901760471900   157.84667760    97.95633812
 Q    461 243 242     1.584329981713   150.72483191   158.41798457
 Q    292 291 290     3.941019208393   102.20617629    97.39562684
 Q    464 292 291     2.863605461797   160.33230631    23.97839313
 Q    465 464 292     1.577779868917    25.27373688   221.77260936
 Q    421 419 266     6.467447929402   106.81663851    20.91750345
 Q    467 421 419     3.030227562027    19.07241298   266.26624026
 Q    467 421 419     1.627579771949    41.70105193   265.07837888
 Q     55  53  18     4.240782916823    94.11166066   202.04467822
 Q    470  55  53     2.897696465850    89.32398311   110.31620393
 Q    470  55  53     1.566650209562    76.30088454   131.27918723
 Q    204 203 169     5.231060954731   103.11526723   293.32834462
 Q    473 204 203     2.817276834207    96.40532820   268.32335547
 Q    474 473 204     1.540561490746    25.63990656   222.29753200
 Q    313 311 146     3.919075141934   110.95812384   154.91174728
 Q    476 313 311     3.113520944571   136.22876318    60.20998846
 Q    476 313 311     1.626921410253   152.49091432    40.96836073
 Q    432 431 263     5.553641156927    86.21280996   102.38360085
 Q    479 432 431     2.912692704494    52.21150868   292.91300415
 Q    480 479 432     1.568131137195    23.16561414   169.66223876
 Q    230  66  65     4.102185874086    75.35288516   191.19272500
 Q    482 230  66     2.812900356041   115.05303964   123.69145869
 Q    483 482 230     1.592535796911    28.06748048   126.36668723
 Q    261 260 181     5.442476880788    92.44490382   316.47005124
 Q    485 261 260     2.972401650712    89.56111574   174.42968122
 Q    486 485 261     1.598690439447    24.60038362   319.92200956
 Q     59  56  16     3.516871215563   122.14512491    42.45167069
 Q    488  59  56     2.790531138760   129.31491787   241.56718515
 Q    488  59  56     1.571543336349   154.88749161   221.22495693
 Q    184 183 182     4.217350548368    96.95655288    89.86463325
 Q    491 184 183     2.863667813717   115.25701371   178.39378248
 Q    492 491 184     1.568472691155    24.77576351   184.57993599
 Q    250 249 248     4.256248927695   122.57270804   230.81487242
 Q    494 250 249     3.033525513473   167.70163943    56.57563794
 Q    495 494 250     1.630977073759    22.14168013   204.64710557
 Q    136 135 134     3.679486526932    88.05236676   118.05215538
 Q    497 136 135     2.766109826392   144.98392319   262.19305245
 Q    497 136 135     1.507641464066   155.08108779   210.68281237
 Q    190 188  32     4.156065883412   100.08074726   272.53630420
 Q    500 190 188     2.959759992140   111.79425552   279.95271997
 Q    500 190 188     1.600030124408   117.61308655   254.95610911
 Q    443 125  85     4.339216125903   100.00927407   315.87298772
 Q    503 443 125     3.014690709147    72.73329855   228.31754961
 Q    504 503 443     1.603708487554    22.67563221    70.25174747
 Q     41  21  20     3.185632138623   108.51730391    99.18437321
 Q    506  41  21     2.967892954050   145.39982976   233.26946866
 Q    507 506  41     1.613365791551    25.63270376   132.86118850
 Q    278 210 209     3.884800794124   136.03923090    17.45540302
 Q    509 278 210     3.071255561564    77.67633426   114.01953965
 Q    509 278 210     1.636659937924    75.34667232    92.20983732
 Q    115 114 113     3.796656859967    85.73225001   148.53519761
 Q    512 115 114     3.050137402883   149.22577095    26.16072954
 Q    513 512 115     1.646557755635    23.63479930   189.92563482
 Q    227  88  86     5.622943541270   147.03442986    10.31792270
 Q    515 227  88     2.851921690357   126.29225027   193.14254606
 Q    516 515 227     1.576647788791    26.11487003   184.43745821
 Q    175 174 173     4.137550946904   155.02760889   214.19638287
 Q    518 175 174     2.768755124165   137.33996143   255.19546351
 Q    518 175 174     1.541488423135   164.18364746   242.29203449
 Q    153 152 132     3.884662905654   158.16164019   206.67431346
 Q    521 153 152     2.987261953983    69.85219060   132.28906927
 Q    522 521 153     1.630429600656    25.24728475   252.62778602
 Q    403 401  43     3.762168999057   114.98155061    94.48290951
 Q    524 403 401     2.960242568264   118.12446719   137.20157899
 Q    525 524 403     1.589842667931    24.58806239   214.89116078
 Q    203 169 168     4.987337774594    71.92270261    47.17486031
 Q    527 203 169     2.801578743938   107.09717330    98.25060855
 Q    527 203 169     1.567106028661    86.93559515   116.08616532
 Q    415 414 413     3.913649741134    82.88314915   225.49591266
 Q    530 415 414     2.814296493924   167.25583671   311.66255508
 Q    530 415 414     1.560712446879   165.87182745   109.37920704
 Q    180 179 171     5.070174307656   119.94254179   333.60092606
 Q    533 180 179     2.979601374595    87.94226022    97.11204846
 Q    534 533 180     1.597014252875    24.55479145    66.65453098
 Q    450 449 320     3.703284689711   112.56308799   263.04136461
 Q    536 450 449     3.109389169159    90.73920274   227.27464410
 Q    536 450 449     1.649483045614    71.16650362   234.77980206
 Q    462 461 243     5.074257764679   123.65750557    29.26089683
 Q    539 462 461     2.882869967850   126.59718769    55.15030616
 Q    540 539 462     1.584893379185    25.22016108    32.56854489
 Q    409 407  59     6.522430198306   116.27581564   155.88638507
 Q    542 409 407     2.992755883536    13.73319580   293.77719767
 Q    542 409 407     1.623845526375    37.29663069   308.23873375
 Q    241 240 239     4.263165197916   100.92968159   229.52468300
 Q    545 241 240     2.786112648269   139.67608268   121.14201459
 Q    545 241 240     1.545652739835   156.80789325   159.90790146
 Q    127 125  85     6.187374309411   107.23576104   264.27150416
 Q    548 127 125     2.864727588721    24.13654648    44.50763682
 Q    548 127 125     1.544843890740    47.57617978    48.93489760
 Q    406 405 404     3.715463017450   106.66687587   251.57375275
 Q    551 406 405     2.924194728503   161.45173076   213.52753485
 Q    552 551 406     1.567561715215    25.66207130   205.30689486
 Q    137  73  71     4.149702623961   116.19058276   284.36075440
 Q    554 137  73     2.950212939139   112.35111327    33.89021531
 Q    555 554 137     1.593656590770    25.33109563   322.71965975
 Q    120 119  54     4.776112239105    83.70434903   249.16897042
 Q    557 120 119     2.901145079347   119.26838578   152.17676198
 Q    558 557 120     1.596119566949    25.30180077    10.42227761
 Q    237 236 112     4.542462974493   152.06996611    96.80577799
 Q    560 237 236     2.839561119286    83.52853427   237.41043151
 Q    561 560 237     1.565852206856    25.62892347    68.51695264
 Q    281  78  77     4.195575052414   130.09239018    12.92184293
 Q    563 281  78     2.901452791939    68.68146925   141.25646303
 Q    564 563 281     1.567219962721    23.74013195    63.70971919
 Q    190 188  32     4.344890940217   145.04753008   189.11050883
 Q    566 190 188     2.956802494799   133.14162254   269.88023636
 Q    566 190 188     1.626592129479   151.06406519   241.09692446
 Q    471 470  55     4.648649470676   112.62474346    38.67771621
 Q    569 471 470     2.910791729022    82.58054352   190.74085059
 Q    569 471 470     1.595000503805    98.89371509   172.08115786
 Q    160 158  38     3.485046441514   104.79986917   232.62372506
 Q    572 160 158     2.880143497491   149.18261731   176.06493157
 Q    573 572 160     1.584780715714    25.71255814   214.05200599
 Q    552 551 406     4.220693907430   124.20914677   358.98051926
 Q    575 552 551     2.815945582633    92.97612594   164.05581456
 Q    575 552 551     1.551072660131    67.46105257   163.88354331
 Q    121 120 119     3.939705104805    98.43600435   147.17849871
 Q    578 121 120     2.988696126638   162.56871024   175.43036047
 Q    578 121 120     1.616572072456   170.34715273   289.60931453
 Q    321 320 177     4.495801053709   157.95118642   178.19859255
 Q    581 321 320     2.802598287708    81.43303021    83.09412774
 Q    582 581 321     1.555900019096    27.09204290   305.30262042
 Q    388 386 121     3.885903725736   142.31996824   210.79549396
 Q    584 388 386     2.917653923307   110.20034103   136.96245823
 Q    584 388 386     1.586132149202   132.16099432   147.49219702
 Q    172 171 170     3.469590703122   113.11784945   173.77055062
 Q    587 172 171     2.793025454475   121.59208041   168.06806069
 Q    588 587 172     1.562313295292    27.73895524   192.73198031
 Q    406 405 404     3.745807115461   100.33478764   133.50532581
 Q    590 406 405     2.816326004437   149.04184668   283.02416973
 Q    591 590 406     1.562313295292    26.26635770   235.68619607
 Q    582 581 321     3.607843042479   163.59561867    87.58143408
 Q    593 582 581     2.820317335318    85.86415931    69.62549540
 Q    593 582 581     1.545883761844    71.47554610    46.98263254
 Q    485 261 260     3.793128039742    95.17473228   310.53773078
 Q    596 485 261     3.133300419124    81.09125375   170.99052292
 Q    597 596 485     1.684402277439    21.69801360   306.76493922
 Q    479 432 431     3.864940402452   143.48208341   197.34999499
 Q    599 479 432     2.836541245747    68.23393024   317.41094235
 Q    600 599 479     1.547615327665    25.11172843   181.25875126
 Q     92   5   4     3.276700110135    89.10551899   188.32347352
 Q    602  92   5     3.098805158740   149.76187729   249.50828736
 Q    603 602  92     1.634913468238    22.09660681   149.09851330
 Q    293 202 201     4.260944831954    94.24043899    91.72952459
 Q    605 293 202     2.934434988183   138.51386024    27.07417832
 Q    605 293 202     1.588044711271   124.06651482     3.55841646
 Q    170  45  44     4.951226722676    51.85421666    94.14901914
 Q    608 170  45     2.762945050818    92.02256367   292.07859063
 Q    608 170  45     1.524600314237    64.21826466   295.02181309
 Q    456 455 453     4.774915780721   121.87121066    53.54786027
 Q    611 456 455     2.947669912634    60.52374381    71.62960582
 Q    612 611 456     1.601926093575    24.01739348    39.11937864
 Q    541 540 539     3.942514034847   100.40123003   130.05286162
 Q    614 541 540     3.041989542206   140.93303868   245.16043621
 Q    614 541 540     1.630648611954   162.43227388   252.74333312
 Q    533 180 179     4.106405761089    63.13092209    14.60292119
 Q    617 533 180     2.964943569257   102.58377915   123.43976053
 Q    617 533 180     1.614361525719   115.37734898   146.14282054
 Q    520 518 175     3.743422981969   110.71986378   148.07942615
 Q    620 520 518     3.009058815583   132.00163629   234.07567669
 Q    620 520 518     1.629334102581   146.10363381   264.89314867
 Q    145 144 143     3.883973389877   100.50695443   177.16697684
 Q    623 145 144     3.082397633300   160.90368588   330.09894022
 Q    624 623 145     1.601814628098    20.61361849   200.62989872
 Q    148 147 146     4.349860591697    92.32089365   110.92214189
 Q    626 148 147     2.817973905469   120.93800579   173.06185565
 Q    627 626 148     1.548768629358    26.67254711   160.05092760
 Q    457 455 453     3.606556065075   109.85197145   284.84868436
 Q    629 457 455     2.910669042810   122.19904564   353.31343380
 Q    629 457 455     1.597908437857   147.20672406   342.85922551
 Q    501 500 190     4.033801809729   101.27197497    96.32418543
 Q    632 501 500     2.902683316102    81.29037857   155.48907622
 Q    632 501 500     1.582525761932    62.41022663   171.33497671

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
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Atom 137Q    basis set group =>   4
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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
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Atom 185Q    basis set group =>   4
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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
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Atom 245Q    basis set group =>   4
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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
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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
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Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
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Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
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Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
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Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
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Atom 288Q    basis set group =>   4
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Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
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Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
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Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
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Atom 305Q    basis set group =>   4
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Atom 307Q    basis set group =>   4
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Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
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Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
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Atom 322Q    basis set group =>   4
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Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
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Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
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Atom 331Q    basis set group =>   4
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Atom 333Q    basis set group =>   4
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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
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Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
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Atom 349Q    basis set group =>   4
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Atom 351Q    basis set group =>   4
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Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
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Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
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Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
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Atom 367Q    basis set group =>   4
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Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
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Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
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Atom 377Q    basis set group =>   4
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Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
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Atom 385Q    basis set group =>   4
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Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
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Atom 394Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
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Atom 404Q    basis set group =>   4
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Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
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Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
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Atom 418Q    basis set group =>   4
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Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
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Atom 425Q    basis set group =>   4
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Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
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Atom 431Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
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Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4

-------------------------------------
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 final037.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    634
Number of basis functions                   ...   2612
Number of shells                            ...   1044
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2321
   # of shells in Aux-J                     ...    815
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    235801
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    280796
          la=0 lb=0:  62318 shell pairs
          la=1 lb=0:  67167 shell pairs
          la=1 lb=1:  18233 shell pairs
          la=2 lb=0:  35356 shell pairs
          la=2 lb=1:  20013 shell pairs
          la=2 lb=2:   5409 shell pairs
          la=3 lb=0:  13988 shell pairs
          la=3 lb=1:   8116 shell pairs
          la=3 lb=2:   4302 shell pairs
          la=3 lb=3:    899 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=   4825.119354751343 Eh

SHARK setup successfully completed in   7.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 325.0 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2321
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final037.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4825.1193547513 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.216e-06
Time for diagonalization                   ...    0.922 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.082 sec
Total time needed                          ...    2.071 sec

Time for model grid setup =    1.862 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    319.969251517
     EX              =   -277.252517978
     EC              =    -10.937935745
     EX+EC           =   -288.190453723
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.7 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                  ...   412221
Total number of batches                      ...     6604
Average number of points per batch           ...       62
Average number of grid points per atom       ...      650
Time for grid setup =    6.455 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                  ...    52358
Total number of batches                      ...     1033
Average number of points per batch           ...       50
Average number of grid points per atom       ...       83
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                  ...   114044
Total number of batches                      ...     1948
Average number of points per batch           ...       58
Average number of grid points per atom       ...      180
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                  ...   243606
Total number of batches                      ...     3962
Average number of points per batch           ...       61
Average number of grid points per atom       ...      384
UseSFitting                                  ... on

Time for X-Grid setup             =   11.749 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.188 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2543.1775620922   0.000000000000 1.06152991  0.00130348  0.4144820 0.7000
  1  -2544.6356621340  -1.458100041880 0.81613902  0.00098619  0.1618547 0.7000
                               ***Turning on DIIS***
  2  -2545.1032074107  -0.467545276691 0.39276691  0.00074709  0.0365033 0.0000
  3  -2545.9448083168  -0.841600906082 0.79797854  0.00089159  0.0925167 0.0000
  4  -2546.1029807192  -0.158172402421 0.17855084  0.00021234  0.0167957 0.0000
  5  -2546.1078943507  -0.004913631431 0.04516303  0.00005056  0.0042075 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  -2546.10821355  -0.0003192028  0.000201  0.000201  0.006165  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2546.10828389  -0.0000703398  0.000089  0.000280  0.014903  0.000045
  8  -2546.10828531  -0.0000014153  0.000126  0.000090  0.002995  0.000010
  9  -2546.10829140  -0.0000060947  0.000016  0.000050  0.007033  0.000012
 10  -2546.10829158  -0.0000001815  0.000017  0.000014  0.002258  0.000003
 11  -2546.10829170  -0.0000001110  0.000003  0.000013  0.005934  0.000005
 12  -2546.10829171  -0.0000000158  0.000003  0.000003  0.007576  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.378229165 Eh
New exchange energy                            =    -56.378236470 Eh
Exchange energy change after final integration =     -0.000007305 Eh
Total energy after final integration           =  -2546.108298984 Eh
Final COS-X integration done in                =    75.992 sec

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

Total Energy       :        -2546.10829898 Eh          -69283.12910 eV

Components:
Nuclear Repulsion  :         4825.11935475 Eh          131298.17271 eV
Electronic Energy  :        -7371.22765374 Eh         -200581.30181 eV
One Electron Energy:       -13232.83766811 Eh         -360083.81926 eV
Two Electron Energy:         5861.61001437 Eh          159502.51744 eV
Max COSX asymmetry :            0.00001371 Eh               0.00037 eV

Virial components:
Potential Energy   :        -4906.21408069 Eh         -133504.87239 eV
Kinetic Energy     :         2360.10578171 Eh           64221.74329 eV
Virial Ratio       :            2.07881109


DFT components:
N(Alpha)           :      159.999994786443 electrons
N(Beta)            :      159.999994786443 electrons
N(Total)           :      319.999989572885 electrons
E(X)               :     -224.529117532518 Eh       
E(C)               :      -12.973515084225 Eh       
E(XC)              :     -237.502632616743 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    3.2241e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.8850e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5472e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.0152e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4958e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final037.orca.gbw) ****
             **** DENSITY final037.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final037.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final037.orca.gbw) ****
             **** DENSITY final037.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.183874      -522.0198 
   1   2.0000     -19.177226      -521.8389 
   2   2.0000     -19.174690      -521.7699 
   3   2.0000     -19.170498      -521.6558 
   4   2.0000     -19.169516      -521.6291 
   5   2.0000     -19.168750      -521.6082 
   6   2.0000     -19.163670      -521.4700 
   7   2.0000     -19.161508      -521.4112 
   8   2.0000     -19.159872      -521.3666 
   9   2.0000     -19.159654      -521.3607 
  10   2.0000     -19.155734      -521.2540 
  11   2.0000     -19.150903      -521.1226 
  12   2.0000     -19.149918      -521.0958 
  13   2.0000     -19.149216      -521.0766 
  14   2.0000     -19.145881      -520.9859 
  15   2.0000     -19.141013      -520.8535 
  16   2.0000     -19.139346      -520.8081 
  17   2.0000     -19.138073      -520.7735 
  18   2.0000     -19.135514      -520.7038 
  19   2.0000     -19.135330      -520.6988 
  20   2.0000     -19.135244      -520.6965 
  21   2.0000     -19.130532      -520.5682 
  22   2.0000     -19.130517      -520.5678 
  23   2.0000     -19.129749      -520.5469 
  24   2.0000     -19.129116      -520.5297 
  25   2.0000     -19.124717      -520.4100 
  26   2.0000     -19.124302      -520.3987 
  27   2.0000     -19.123869      -520.3869 
  28   2.0000     -19.122326      -520.3449 
  29   2.0000     -10.237883      -278.5870 
  30   2.0000     -10.219258      -278.0801 
  31   2.0000     -10.195811      -277.4421 
  32   2.0000     -10.181098      -277.0418 
  33   2.0000      -1.071844       -29.1663 
  34   2.0000      -1.067862       -29.0580 
  35   2.0000      -1.060890       -28.8683 
  36   2.0000      -1.059503       -28.8305 
  37   2.0000      -1.053398       -28.6644 
  38   2.0000      -1.052803       -28.6482 
  39   2.0000      -1.048353       -28.5271 
  40   2.0000      -1.046877       -28.4870 
  41   2.0000      -1.046502       -28.4768 
  42   2.0000      -1.043867       -28.4051 
  43   2.0000      -1.041501       -28.3407 
  44   2.0000      -1.038731       -28.2653 
  45   2.0000      -1.036258       -28.1980 
  46   2.0000      -1.032287       -28.0900 
  47   2.0000      -1.031632       -28.0721 
  48   2.0000      -1.029712       -28.0199 
  49   2.0000      -1.026516       -27.9329 
  50   2.0000      -1.023714       -27.8567 
  51   2.0000      -1.022521       -27.8242 
  52   2.0000      -1.019570       -27.7439 
  53   2.0000      -1.017139       -27.6778 
  54   2.0000      -1.016941       -27.6724 
  55   2.0000      -1.015237       -27.6260 
  56   2.0000      -1.009675       -27.4746 
  57   2.0000      -1.007782       -27.4231 
  58   2.0000      -1.005733       -27.3674 
  59   2.0000      -1.003766       -27.3139 
  60   2.0000      -1.001127       -27.2420 
  61   2.0000      -0.993052       -27.0223 
  62   2.0000      -0.822063       -22.3695 
  63   2.0000      -0.729652       -19.8548 
  64   2.0000      -0.674876       -18.3643 
  65   2.0000      -0.606330       -16.4991 
  66   2.0000      -0.599690       -16.3184 
  67   2.0000      -0.588873       -16.0241 
  68   2.0000      -0.577437       -15.7129 
  69   2.0000      -0.574326       -15.6282 
  70   2.0000      -0.569813       -15.5054 
  71   2.0000      -0.568288       -15.4639 
  72   2.0000      -0.566027       -15.4024 
  73   2.0000      -0.564092       -15.3497 
  74   2.0000      -0.563411       -15.3312 
  75   2.0000      -0.562798       -15.3145 
  76   2.0000      -0.561891       -15.2898 
  77   2.0000      -0.554990       -15.1021 
  78   2.0000      -0.553259       -15.0549 
  79   2.0000      -0.551428       -15.0051 
  80   2.0000      -0.548947       -14.9376 
  81   2.0000      -0.547958       -14.9107 
  82   2.0000      -0.545875       -14.8540 
  83   2.0000      -0.541435       -14.7332 
  84   2.0000      -0.541110       -14.7244 
  85   2.0000      -0.537128       -14.6160 
  86   2.0000      -0.536925       -14.6105 
  87   2.0000      -0.536271       -14.5927 
  88   2.0000      -0.535872       -14.5818 
  89   2.0000      -0.531536       -14.4638 
  90   2.0000      -0.526344       -14.3226 
  91   2.0000      -0.524390       -14.2694 
  92   2.0000      -0.520423       -14.1614 
  93   2.0000      -0.519315       -14.1313 
  94   2.0000      -0.518632       -14.1127 
  95   2.0000      -0.501563       -13.6482 
  96   2.0000      -0.472061       -12.8454 
  97   2.0000      -0.466952       -12.7064 
  98   2.0000      -0.456596       -12.4246 
  99   2.0000      -0.455953       -12.4071 
 100   2.0000      -0.454639       -12.3714 
 101   2.0000      -0.451760       -12.2930 
 102   2.0000      -0.444940       -12.1074 
 103   2.0000      -0.443030       -12.0555 
 104   2.0000      -0.441769       -12.0211 
 105   2.0000      -0.439383       -11.9562 
 106   2.0000      -0.438008       -11.9188 
 107   2.0000      -0.436783       -11.8855 
 108   2.0000      -0.436197       -11.8695 
 109   2.0000      -0.432836       -11.7781 
 110   2.0000      -0.424811       -11.5597 
 111   2.0000      -0.424028       -11.5384 
 112   2.0000      -0.420267       -11.4360 
 113   2.0000      -0.416393       -11.3306 
 114   2.0000      -0.416245       -11.3266 
 115   2.0000      -0.410946       -11.1824 
 116   2.0000      -0.406802       -11.0697 
 117   2.0000      -0.403969       -10.9926 
 118   2.0000      -0.403127       -10.9696 
 119   2.0000      -0.401350       -10.9213 
 120   2.0000      -0.399927       -10.8826 
 121   2.0000      -0.397358       -10.8127 
 122   2.0000      -0.394927       -10.7465 
 123   2.0000      -0.390613       -10.6291 
 124   2.0000      -0.386075       -10.5056 
 125   2.0000      -0.382936       -10.4202 
 126   2.0000      -0.380225       -10.3464 
 127   2.0000      -0.377213       -10.2645 
 128   2.0000      -0.375599       -10.2206 
 129   2.0000      -0.374319       -10.1857 
 130   2.0000      -0.372974       -10.1491 
 131   2.0000      -0.365683        -9.9507 
 132   2.0000      -0.363300        -9.8859 
 133   2.0000      -0.360434        -9.8079 
 134   2.0000      -0.358981        -9.7684 
 135   2.0000      -0.355534        -9.6746 
 136   2.0000      -0.352344        -9.5878 
 137   2.0000      -0.351690        -9.5700 
 138   2.0000      -0.350174        -9.5287 
 139   2.0000      -0.348475        -9.4825 
 140   2.0000      -0.345080        -9.3901 
 141   2.0000      -0.343690        -9.3523 
 142   2.0000      -0.338463        -9.2100 
 143   2.0000      -0.337932        -9.1956 
 144   2.0000      -0.336325        -9.1519 
 145   2.0000      -0.333882        -9.0854 
 146   2.0000      -0.330936        -9.0052 
 147   2.0000      -0.330370        -8.9898 
 148   2.0000      -0.329727        -8.9723 
 149   2.0000      -0.328373        -8.9355 
 150   2.0000      -0.327968        -8.9245 
 151   2.0000      -0.326972        -8.8974 
 152   2.0000      -0.323846        -8.8123 
 153   2.0000      -0.323338        -8.7985 
 154   2.0000      -0.320057        -8.7092 
 155   2.0000      -0.317136        -8.6297 
 156   2.0000      -0.316759        -8.6194 
 157   2.0000      -0.312884        -8.5140 
 158   2.0000      -0.306538        -8.3413 
 159   2.0000      -0.297976        -8.1084 
 160   0.0000      -0.042884        -1.1669 
 161   0.0000      -0.025889        -0.7045 
 162   0.0000      -0.021338        -0.5806 
 163   0.0000      -0.014253        -0.3878 
 164   0.0000      -0.003487        -0.0949 
 165   0.0000       0.003650         0.0993 
 166   0.0000       0.008755         0.2382 
 167   0.0000       0.011756         0.3199 
 168   0.0000       0.016718         0.4549 
 169   0.0000       0.021419         0.5828 
 170   0.0000       0.025756         0.7009 
 171   0.0000       0.033463         0.9106 
 172   0.0000       0.037450         1.0191 
 173   0.0000       0.039288         1.0691 
 174   0.0000       0.042557         1.1580 
 175   0.0000       0.043437         1.1820 
 176   0.0000       0.047741         1.2991 
 177   0.0000       0.053027         1.4429 
 178   0.0000       0.055474         1.5095 
 179   0.0000       0.058818         1.6005 
 180   0.0000       0.063043         1.7155 
 181   0.0000       0.064452         1.7538 
 182   0.0000       0.066189         1.8011 
 183   0.0000       0.068744         1.8706 
 184   0.0000       0.072395         1.9700 
 185   0.0000       0.073047         1.9877 
 186   0.0000       0.077761         2.1160 
 187   0.0000       0.079234         2.1561 
 188   0.0000       0.082479         2.2444 
 189   0.0000       0.084766         2.3066 
 190   0.0000       0.086962         2.3663 
 191   0.0000       0.090160         2.4534 
 192   0.0000       0.091709         2.4955 
 193   0.0000       0.094053         2.5593 
 194   0.0000       0.096049         2.6136 
 195   0.0000       0.096719         2.6319 
 196   0.0000       0.098283         2.6744 
 197   0.0000       0.099937         2.7194 
 198   0.0000       0.103043         2.8039 
 199   0.0000       0.106958         2.9105 
 200   0.0000       0.108221         2.9449 
 201   0.0000       0.109812         2.9881 
 202   0.0000       0.110572         3.0088 
 203   0.0000       0.113383         3.0853 
 204   0.0000       0.114176         3.1069 
 205   0.0000       0.115378         3.1396 
 206   0.0000       0.116893         3.1808 
 207   0.0000       0.119039         3.2392 
 208   0.0000       0.120708         3.2846 
 209   0.0000       0.123573         3.3626 
 210   0.0000       0.124118         3.3774 
 211   0.0000       0.126083         3.4309 
 212   0.0000       0.128267         3.4903 
 213   0.0000       0.128846         3.5061 
 214   0.0000       0.130520         3.5516 
 215   0.0000       0.133173         3.6238 
 216   0.0000       0.133402         3.6301 
 217   0.0000       0.135417         3.6849 
 218   0.0000       0.137138         3.7317 
 219   0.0000       0.139032         3.7832 
 220   0.0000       0.139400         3.7933 
 221   0.0000       0.140381         3.8200 
 222   0.0000       0.141439         3.8488 
 223   0.0000       0.142721         3.8836 
 224   0.0000       0.144713         3.9378 
 225   0.0000       0.147773         4.0211 
 226   0.0000       0.149180         4.0594 
 227   0.0000       0.151145         4.1129 
 228   0.0000       0.153022         4.1639 
 229   0.0000       0.155192         4.2230 
 230   0.0000       0.156662         4.2630 
 231   0.0000       0.157076         4.2742 
 232   0.0000       0.157876         4.2960 
 233   0.0000       0.160467         4.3665 
 234   0.0000       0.161580         4.3968 
 235   0.0000       0.162474         4.4212 
 236   0.0000       0.164200         4.4681 
 237   0.0000       0.165472         4.5027 
 238   0.0000       0.167567         4.5597 
 239   0.0000       0.169084         4.6010 
 240   0.0000       0.170040         4.6270 
 241   0.0000       0.170794         4.6475 
 242   0.0000       0.173323         4.7164 
 243   0.0000       0.174932         4.7601 
 244   0.0000       0.175949         4.7878 
 245   0.0000       0.177257         4.8234 
 246   0.0000       0.178076         4.8457 
 247   0.0000       0.179261         4.8779 
 248   0.0000       0.181398         4.9361 
 249   0.0000       0.183771         5.0007 
 250   0.0000       0.185427         5.0457 
 251   0.0000       0.186530         5.0757 
 252   0.0000       0.187637         5.1059 
 253   0.0000       0.190611         5.1868 
 254   0.0000       0.190717         5.1897 
 255   0.0000       0.191699         5.2164 
 256   0.0000       0.194579         5.2948 
 257   0.0000       0.195518         5.3203 
 258   0.0000       0.196505         5.3472 
 259   0.0000       0.199477         5.4280 
 260   0.0000       0.199739         5.4352 
 261   0.0000       0.202513         5.5107 
 262   0.0000       0.204752         5.5716 
 263   0.0000       0.205932         5.6037 
 264   0.0000       0.207579         5.6485 
 265   0.0000       0.207997         5.6599 
 266   0.0000       0.209090         5.6896 
 267   0.0000       0.212311         5.7773 
 268   0.0000       0.214175         5.8280 
 269   0.0000       0.215229         5.8567 
 270   0.0000       0.216932         5.9030 
 271   0.0000       0.218782         5.9534 
 272   0.0000       0.219561         5.9746 
 273   0.0000       0.220648         6.0041 
 274   0.0000       0.221929         6.0390 
 275   0.0000       0.223730         6.0880 
 276   0.0000       0.224766         6.1162 
 277   0.0000       0.226402         6.1607 
 278   0.0000       0.228089         6.2066 
 279   0.0000       0.228923         6.2293 
 280   0.0000       0.231048         6.2871 
 281   0.0000       0.232881         6.3370 
 282   0.0000       0.233354         6.3499 
 283   0.0000       0.236484         6.4351 
 284   0.0000       0.238228         6.4825 
 285   0.0000       0.239321         6.5122 
 286   0.0000       0.240505         6.5445 
 287   0.0000       0.242090         6.5876 
 288   0.0000       0.244038         6.6406 
 289   0.0000       0.246261         6.7011 
 290   0.0000       0.246441         6.7060 
 291   0.0000       0.247752         6.7417 
 292   0.0000       0.249461         6.7882 
 293   0.0000       0.251902         6.8546 
 294   0.0000       0.253209         6.8902 
 295   0.0000       0.255462         6.9515 
 296   0.0000       0.256307         6.9745 
 297   0.0000       0.257918         7.0183 
 298   0.0000       0.262391         7.1400 
 299   0.0000       0.263390         7.1672 
 300   0.0000       0.264112         7.1869 
 301   0.0000       0.268150         7.2967 
 302   0.0000       0.268751         7.3131 
 303   0.0000       0.270061         7.3487 
 304   0.0000       0.273550         7.4437 
 305   0.0000       0.274721         7.4755 
 306   0.0000       0.275539         7.4978 
 307   0.0000       0.276981         7.5370 
 308   0.0000       0.280181         7.6241 
 309   0.0000       0.281519         7.6605 
 310   0.0000       0.283120         7.7041 
 311   0.0000       0.286643         7.7999 
 312   0.0000       0.287795         7.8313 
 313   0.0000       0.291217         7.9244 
 314   0.0000       0.292115         7.9489 
 315   0.0000       0.293171         7.9776 
 316   0.0000       0.297679         8.1003 
 317   0.0000       0.299068         8.1381 
 318   0.0000       0.302101         8.2206 
 319   0.0000       0.303946         8.2708 
 320   0.0000       0.306876         8.3505 
 321   0.0000       0.309186         8.4134 
 322   0.0000       0.311541         8.4775 
 323   0.0000       0.316143         8.6027 
 324   0.0000       0.318124         8.6566 
 325   0.0000       0.318741         8.6734 
 326   0.0000       0.320525         8.7219 
 327   0.0000       0.322479         8.7751 
 328   0.0000       0.322593         8.7782 
 329   0.0000       0.327684         8.9167 
 330   0.0000       0.329439         8.9645 
 331   0.0000       0.330242         8.9864 
 332   0.0000       0.332025         9.0349 
 333   0.0000       0.334740         9.1087 
 334   0.0000       0.336724         9.1627 
 335   0.0000       0.338186         9.2025 
 336   0.0000       0.339545         9.2395 
 337   0.0000       0.344147         9.3647 
 338   0.0000       0.345684         9.4065 
 339   0.0000       0.349678         9.5152 
 340   0.0000       0.350191         9.5292 
 341   0.0000       0.351602         9.5676 
 342   0.0000       0.355797         9.6817 
 343   0.0000       0.360550         9.8111 
 344   0.0000       0.361579         9.8391 
 345   0.0000       0.364764         9.9257 
 346   0.0000       0.366586         9.9753 
 347   0.0000       0.370391        10.0789 
 348   0.0000       0.372683        10.1412 
 349   0.0000       0.375483        10.2174 
 350   0.0000       0.378301        10.2941 
 351   0.0000       0.380711        10.3597 
 352   0.0000       0.382464        10.4074 
 353   0.0000       0.383258        10.4290 
 354   0.0000       0.384721        10.4688 
 355   0.0000       0.387441        10.5428 
 356   0.0000       0.390195        10.6178 
 357   0.0000       0.394040        10.7224 
 358   0.0000       0.397564        10.8183 
 359   0.0000       0.399065        10.8591 
 360   0.0000       0.399886        10.8815 
 361   0.0000       0.402950        10.9648 
 362   0.0000       0.405478        11.0336 
 363   0.0000       0.408291        11.1102 
 364   0.0000       0.409523        11.1437 
 365   0.0000       0.411171        11.1885 
 366   0.0000       0.413604        11.2547 
 367   0.0000       0.416663        11.3380 
 368   0.0000       0.420510        11.4427 
 369   0.0000       0.422663        11.5012 
 370   0.0000       0.424178        11.5425 
 371   0.0000       0.425564        11.5802 
 372   0.0000       0.429678        11.6921 
 373   0.0000       0.433280        11.7901 
 374   0.0000       0.434997        11.8369 
 375   0.0000       0.439115        11.9489 
 376   0.0000       0.441384        12.0107 
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 1265   0.0000       2.653500        72.2054 
 1266   0.0000       2.665363        72.5282 
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 1306   0.0000       2.957051        80.4654 
 1307   0.0000       2.967569        80.7517 
 1308   0.0000       2.993283        81.4514 
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 1566   0.0000       3.999715       108.8378 
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 1702   0.0000       4.381593       119.2292 
 1703   0.0000       4.387031       119.3772 
 1704   0.0000       4.392404       119.5234 
 1705   0.0000       4.395163       119.5985 
 1706   0.0000       4.396332       119.6303 
 1707   0.0000       4.405361       119.8760 
 1708   0.0000       4.411713       120.0488 
 1709   0.0000       4.414778       120.1322 
 1710   0.0000       4.419147       120.2511 
 1711   0.0000       4.421847       120.3246 
 1712   0.0000       4.427287       120.4726 
 1713   0.0000       4.432702       120.6200 
 1714   0.0000       4.437924       120.7620 
 1715   0.0000       4.442108       120.8759 
 1716   0.0000       4.445459       120.9671 
 1717   0.0000       4.451175       121.1226 
 1718   0.0000       4.454833       121.2222 
 1719   0.0000       4.457182       121.2861 
 1720   0.0000       4.463755       121.4649 
 1721   0.0000       4.468033       121.5814 
 1722   0.0000       4.474690       121.7625 
 1723   0.0000       4.478270       121.8599 
 1724   0.0000       4.479594       121.8959 
 1725   0.0000       4.485162       122.0475 
 1726   0.0000       4.489587       122.1679 
 1727   0.0000       4.493532       122.2752 
 1728   0.0000       4.498064       122.3985 
 1729   0.0000       4.504528       122.5744 
 1730   0.0000       4.507117       122.6449 
 1731   0.0000       4.511677       122.7690 
 1732   0.0000       4.517621       122.9307 
 1733   0.0000       4.518509       122.9549 
 1734   0.0000       4.528311       123.2216 
 1735   0.0000       4.537662       123.4761 
 1736   0.0000       4.538435       123.4971 
 1737   0.0000       4.546591       123.7190 
 1738   0.0000       4.549503       123.7983 
 1739   0.0000       4.556027       123.9758 
 1740   0.0000       4.570675       124.3744 
 1741   0.0000       4.573914       124.4625 
 1742   0.0000       4.582213       124.6884 
 1743   0.0000       4.584589       124.7530 
 1744   0.0000       4.590112       124.9033 
 1745   0.0000       4.599717       125.1647 
 1746   0.0000       4.607367       125.3728 
 1747   0.0000       4.612234       125.5053 
 1748   0.0000       4.617568       125.6504 
 1749   0.0000       4.627044       125.9083 
 1750   0.0000       4.634865       126.1211 
 1751   0.0000       4.641665       126.3061 
 1752   0.0000       4.647508       126.4651 
 1753   0.0000       4.661868       126.8559 
 1754   0.0000       4.664258       126.9209 
 1755   0.0000       4.670554       127.0922 
 1756   0.0000       4.673884       127.1828 
 1757   0.0000       4.679328       127.3310 
 1758   0.0000       4.682748       127.4241 
 1759   0.0000       4.685671       127.5036 
 1760   0.0000       4.689007       127.5944 
 1761   0.0000       4.694465       127.7429 
 1762   0.0000       4.695536       127.7720 
 1763   0.0000       4.700808       127.9155 
 1764   0.0000       4.702748       127.9683 
 1765   0.0000       4.704585       128.0183 
 1766   0.0000       4.708801       128.1330 
 1767   0.0000       4.710932       128.1910 
 1768   0.0000       4.715456       128.3141 
 1769   0.0000       4.720207       128.4434 
 1770   0.0000       4.723462       128.5319 
 1771   0.0000       4.723947       128.5451 
 1772   0.0000       4.727266       128.6355 
 1773   0.0000       4.730659       128.7278 
 1774   0.0000       4.738415       128.9388 
 1775   0.0000       4.739665       128.9728 
 1776   0.0000       4.742892       129.0607 
 1777   0.0000       4.746515       129.1592 
 1778   0.0000       4.749738       129.2469 
 1779   0.0000       4.755743       129.4103 
 1780   0.0000       4.757261       129.4517 
 1781   0.0000       4.761548       129.5683 
 1782   0.0000       4.762281       129.5883 
 1783   0.0000       4.766361       129.6993 
 1784   0.0000       4.771169       129.8301 
 1785   0.0000       4.772314       129.8613 
 1786   0.0000       4.774399       129.9180 
 1787   0.0000       4.777495       130.0023 
 1788   0.0000       4.780080       130.0726 
 1789   0.0000       4.781291       130.1055 
 1790   0.0000       4.784531       130.1937 
 1791   0.0000       4.786701       130.2528 
 1792   0.0000       4.788720       130.3077 
 1793   0.0000       4.790894       130.3669 
 1794   0.0000       4.792389       130.4075 
 1795   0.0000       4.797275       130.5405 
 1796   0.0000       4.801366       130.6518 
 1797   0.0000       4.806000       130.7779 
 1798   0.0000       4.806177       130.7827 
 1799   0.0000       4.814258       131.0026 
 1800   0.0000       4.816761       131.0707 
 1801   0.0000       4.818074       131.1064 
 1802   0.0000       4.821371       131.1962 
 1803   0.0000       4.823383       131.2509 
 1804   0.0000       4.826351       131.3317 
 1805   0.0000       4.826978       131.3487 
 1806   0.0000       4.828489       131.3899 
 1807   0.0000       4.831212       131.4640 
 1808   0.0000       4.835914       131.5919 
 1809   0.0000       4.837259       131.6285 
 1810   0.0000       4.838311       131.6571 
 1811   0.0000       4.840411       131.7143 
 1812   0.0000       4.843882       131.8087 
 1813   0.0000       4.847309       131.9020 
 1814   0.0000       4.851432       132.0142 
 1815   0.0000       4.852972       132.0561 
 1816   0.0000       4.854357       132.0938 
 1817   0.0000       4.856682       132.1570 
 1818   0.0000       4.860004       132.2474 
 1819   0.0000       4.861078       132.2767 
 1820   0.0000       4.862568       132.3172 
 1821   0.0000       4.869912       132.5170 
 1822   0.0000       4.871924       132.5718 
 1823   0.0000       4.872100       132.5766 
 1824   0.0000       4.875780       132.6767 
 1825   0.0000       4.879764       132.7851 
 1826   0.0000       4.882289       132.8538 
 1827   0.0000       4.884907       132.9251 
 1828   0.0000       4.887902       133.0066 
 1829   0.0000       4.893397       133.1561 
 1830   0.0000       4.898015       133.2818 
 1831   0.0000       4.899893       133.3329 
 1832   0.0000       4.901778       133.3841 
 1833   0.0000       4.904980       133.4713 
 1834   0.0000       4.911447       133.6473 
 1835   0.0000       4.911857       133.6584 
 1836   0.0000       4.915536       133.7585 
 1837   0.0000       4.917637       133.8157 
 1838   0.0000       4.925554       134.0311 
 1839   0.0000       4.929279       134.1325 
 1840   0.0000       4.933361       134.2436 
 1841   0.0000       4.935353       134.2978 
 1842   0.0000       4.937912       134.3674 
 1843   0.0000       4.941031       134.4523 
 1844   0.0000       4.949634       134.6864 
 1845   0.0000       4.952604       134.7672 
 1846   0.0000       4.954381       134.8156 
 1847   0.0000       4.959993       134.9683 
 1848   0.0000       4.964375       135.0875 
 1849   0.0000       4.965585       135.1204 
 1850   0.0000       4.968784       135.2075 
 1851   0.0000       4.973833       135.3449 
 1852   0.0000       4.977720       135.4507 
 1853   0.0000       4.982309       135.5755 
 1854   0.0000       4.986381       135.6863 
 1855   0.0000       4.992905       135.8638 
 1856   0.0000       4.996099       135.9508 
 1857   0.0000       4.999002       136.0298 
 1858   0.0000       4.999983       136.0565 
 1859   0.0000       5.007496       136.2609 
 1860   0.0000       5.011944       136.3819 
 1861   0.0000       5.015591       136.4812 
 1862   0.0000       5.023746       136.7031 
 1863   0.0000       5.025601       136.7536 
 1864   0.0000       5.032371       136.9378 
 1865   0.0000       5.036486       137.0497 
 1866   0.0000       5.042195       137.2051 
 1867   0.0000       5.043695       137.2459 
 1868   0.0000       5.051150       137.4488 
 1869   0.0000       5.052845       137.4949 
 1870   0.0000       5.060791       137.7111 
 1871   0.0000       5.062209       137.7497 
 1872   0.0000       5.064715       137.8179 
 1873   0.0000       5.070014       137.9621 
 1874   0.0000       5.074953       138.0965 
 1875   0.0000       5.079978       138.2332 
 1876   0.0000       5.084587       138.3586 
 1877   0.0000       5.087462       138.4369 
 1878   0.0000       5.088150       138.4556 
 1879   0.0000       5.095560       138.6572 
 1880   0.0000       5.096768       138.6901 
 1881   0.0000       5.101659       138.8232 
 1882   0.0000       5.102504       138.8462 
 1883   0.0000       5.112740       139.1247 
 1884   0.0000       5.114768       139.1799 
 1885   0.0000       5.116884       139.2375 
 1886   0.0000       5.122568       139.3921 
 1887   0.0000       5.131512       139.6355 
 1888   0.0000       5.134677       139.7217 
 1889   0.0000       5.149337       140.1206 
 1890   0.0000       5.152251       140.1999 
 1891   0.0000       5.156304       140.3102 
 1892   0.0000       5.160205       140.4163 
 1893   0.0000       5.164990       140.5465 
 1894   0.0000       5.167073       140.6032 
 1895   0.0000       5.172761       140.7580 
 1896   0.0000       5.173512       140.7784 
 1897   0.0000       5.177101       140.8761 
 1898   0.0000       5.188728       141.1925 
 1899   0.0000       5.198222       141.4508 
 1900   0.0000       5.202609       141.5702 
 1901   0.0000       5.203365       141.5908 
 1902   0.0000       5.205008       141.6355 
 1903   0.0000       5.216549       141.9495 
 1904   0.0000       5.224770       142.1732 
 1905   0.0000       5.226906       142.2313 
 1906   0.0000       5.233999       142.4243 
 1907   0.0000       5.236177       142.4836 
 1908   0.0000       5.239353       142.5700 
 1909   0.0000       5.246714       142.7704 
 1910   0.0000       5.250887       142.8839 
 1911   0.0000       5.254425       142.9802 
 1912   0.0000       5.261509       143.1729 
 1913   0.0000       5.263801       143.2353 
 1914   0.0000       5.275166       143.5446 
 1915   0.0000       5.276255       143.5742 
 1916   0.0000       5.284566       143.8004 
 1917   0.0000       5.289189       143.9262 
 1918   0.0000       5.292504       144.0164 
 1919   0.0000       5.295763       144.1050 
 1920   0.0000       5.304242       144.3357 
 1921   0.0000       5.314088       144.6037 
 1922   0.0000       5.322012       144.8193 
 1923   0.0000       5.328863       145.0057 
 1924   0.0000       5.329275       145.0170 
 1925   0.0000       5.336255       145.2069 
 1926   0.0000       5.339013       145.2819 
 1927   0.0000       5.343585       145.4064 
 1928   0.0000       5.345254       145.4518 
 1929   0.0000       5.353697       145.6815 
 1930   0.0000       5.358103       145.8014 
 1931   0.0000       5.364045       145.9631 
 1932   0.0000       5.372634       146.1968 
 1933   0.0000       5.382284       146.4594 
 1934   0.0000       5.391572       146.7121 
 1935   0.0000       5.399789       146.9357 
 1936   0.0000       5.403354       147.0327 
 1937   0.0000       5.415538       147.3643 
 1938   0.0000       5.424074       147.5966 
 1939   0.0000       5.427652       147.6939 
 1940   0.0000       5.444466       148.1514 
 1941   0.0000       5.454760       148.4316 
 1942   0.0000       5.469399       148.8299 
 1943   0.0000       5.476286       149.0173 
 1944   0.0000       5.483716       149.2195 
 1945   0.0000       5.498820       149.6305 
 1946   0.0000       5.506440       149.8379 
 1947   0.0000       5.508928       149.9056 
 1948   0.0000       5.522381       150.2716 
 1949   0.0000       5.537180       150.6743 
 1950   0.0000       5.547947       150.9673 
 1951   0.0000       5.560071       151.2972 
 1952   0.0000       5.581543       151.8815 
 1953   0.0000       5.587805       152.0519 
 1954   0.0000       5.594600       152.2368 
 1955   0.0000       5.599830       152.3791 
 1956   0.0000       5.611150       152.6872 
 1957   0.0000       5.613828       152.7600 
 1958   0.0000       5.619360       152.9106 
 1959   0.0000       5.633262       153.2888 
 1960   0.0000       5.636879       153.3873 
 1961   0.0000       5.644889       153.6052 
 1962   0.0000       5.663290       154.1060 
 1963   0.0000       5.671196       154.3211 
 1964   0.0000       5.681301       154.5961 
 1965   0.0000       5.682443       154.6271 
 1966   0.0000       5.700266       155.1121 
 1967   0.0000       5.708245       155.3292 
 1968   0.0000       5.719389       155.6325 
 1969   0.0000       5.722394       155.7142 
 1970   0.0000       5.727604       155.8560 
 1971   0.0000       5.748030       156.4118 
 1972   0.0000       5.773888       157.1155 
 1973   0.0000       5.778865       157.2509 
 1974   0.0000       5.785064       157.4196 
 1975   0.0000       5.795698       157.7089 
 1976   0.0000       5.803808       157.9297 
 1977   0.0000       5.812294       158.1606 
 1978   0.0000       5.823937       158.4774 
 1979   0.0000       5.831686       158.6882 
 1980   0.0000       5.836699       158.8247 
 1981   0.0000       5.854578       159.3112 
 1982   0.0000       5.859963       159.4577 
 1983   0.0000       5.866426       159.6336 
 1984   0.0000       5.879970       160.0021 
 1985   0.0000       5.898352       160.5023 
 1986   0.0000       5.900631       160.5643 
 1987   0.0000       5.922491       161.1592 
 1988   0.0000       5.927718       161.3014 
 1989   0.0000       5.929800       161.3580 
 1990   0.0000       5.942823       161.7124 
 1991   0.0000       5.953128       161.9929 
 1992   0.0000       5.954849       162.0397 
 1993   0.0000       5.972436       162.5183 
 1994   0.0000       5.974551       162.5758 
 1995   0.0000       5.981802       162.7731 
 1996   0.0000       5.990826       163.0187 
 1997   0.0000       5.994764       163.1258 
 1998   0.0000       6.006138       163.4353 
 1999   0.0000       6.012276       163.6023 
 2000   0.0000       6.013556       163.6372 
 2001   0.0000       6.018519       163.7722 
 2002   0.0000       6.018721       163.7777 
 2003   0.0000       6.026686       163.9945 
 2004   0.0000       6.028482       164.0433 
 2005   0.0000       6.031069       164.1137 
 2006   0.0000       6.031485       164.1251 
 2007   0.0000       6.034665       164.2116 
 2008   0.0000       6.039314       164.3381 
 2009   0.0000       6.040182       164.3617 
 2010   0.0000       6.044004       164.4657 
 2011   0.0000       6.045514       164.5068 
 2012   0.0000       6.051432       164.6678 
 2013   0.0000       6.053307       164.7189 
 2014   0.0000       6.058266       164.8538 
 2015   0.0000       6.062953       164.9813 
 2016   0.0000       6.064978       165.0364 
 2017   0.0000       6.069403       165.1569 
 2018   0.0000       6.072416       165.2388 
 2019   0.0000       6.076642       165.3538 
 2020   0.0000       6.079270       165.4254 
 2021   0.0000       6.084341       165.5633 
 2022   0.0000       6.084991       165.5810 
 2023   0.0000       6.093622       165.8159 
 2024   0.0000       6.097058       165.9094 
 2025   0.0000       6.100315       165.9980 
 2026   0.0000       6.102131       166.0474 
 2027   0.0000       6.107190       166.1851 
 2028   0.0000       6.115067       166.3994 
 2029   0.0000       6.116485       166.4380 
 2030   0.0000       6.117991       166.4790 
 2031   0.0000       6.125246       166.6764 
 2032   0.0000       6.134441       166.9266 
 2033   0.0000       6.135028       166.9426 
 2034   0.0000       6.137313       167.0048 
 2035   0.0000       6.144740       167.2069 
 2036   0.0000       6.157383       167.5509 
 2037   0.0000       6.158635       167.5850 
 2038   0.0000       6.164340       167.7402 
 2039   0.0000       6.167800       167.8344 
 2040   0.0000       6.173585       167.9918 
 2041   0.0000       6.187963       168.3830 
 2042   0.0000       6.189897       168.4357 
 2043   0.0000       6.193062       168.5218 
 2044   0.0000       6.202165       168.7695 
 2045   0.0000       6.202777       168.7861 
 2046   0.0000       6.213862       169.0878 
 2047   0.0000       6.221123       169.2854 
 2048   0.0000       6.224295       169.3717 
 2049   0.0000       6.228428       169.4841 
 2050   0.0000       6.238842       169.7675 
 2051   0.0000       6.243747       169.9010 
 2052   0.0000       6.245983       169.9618 
 2053   0.0000       6.258413       170.3001 
 2054   0.0000       6.267347       170.5432 
 2055   0.0000       6.268593       170.5771 
 2056   0.0000       6.283469       170.9819 
 2057   0.0000       6.303187       171.5184 
 2058   0.0000       6.307883       171.6462 
 2059   0.0000       6.315252       171.8467 
 2060   0.0000       6.325202       172.1175 
 2061   0.0000       6.331285       172.2830 
 2062   0.0000       6.363164       173.1505 
 2063   0.0000       6.373592       173.4343 
 2064   0.0000       6.378245       173.5609 
 2065   0.0000       6.382466       173.6757 
 2066   0.0000       6.391436       173.9198 
 2067   0.0000       6.399371       174.1357 
 2068   0.0000       6.403877       174.2584 
 2069   0.0000       6.407287       174.3512 
 2070   0.0000       6.408848       174.3936 
 2071   0.0000       6.413602       174.5230 
 2072   0.0000       6.416642       174.6057 
 2073   0.0000       6.421830       174.7469 
 2074   0.0000       6.427737       174.9076 
 2075   0.0000       6.431094       174.9990 
 2076   0.0000       6.437514       175.1737 
 2077   0.0000       6.443478       175.3359 
 2078   0.0000       6.445626       175.3944 
 2079   0.0000       6.452200       175.5733 
 2080   0.0000       6.457317       175.7125 
 2081   0.0000       6.459473       175.7712 
 2082   0.0000       6.475186       176.1988 
 2083   0.0000       6.483145       176.4153 
 2084   0.0000       6.499682       176.8653 
 2085   0.0000       6.512165       177.2050 
 2086   0.0000       6.522839       177.4955 
 2087   0.0000       6.527202       177.6142 
 2088   0.0000       6.546872       178.1494 
 2089   0.0000       6.550605       178.2510 
 2090   0.0000       6.556618       178.4146 
 2091   0.0000       6.558631       178.4694 
 2092   0.0000       6.560823       178.5291 
 2093   0.0000       6.563255       178.5952 
 2094   0.0000       6.567285       178.7049 
 2095   0.0000       6.568762       178.7451 
 2096   0.0000       6.573987       178.8873 
 2097   0.0000       6.576935       178.9675 
 2098   0.0000       6.579035       179.0247 
 2099   0.0000       6.580844       179.0739 
 2100   0.0000       6.581337       179.0873 
 2101   0.0000       6.584313       179.1683 
 2102   0.0000       6.588932       179.2940 
 2103   0.0000       6.593654       179.4224 
 2104   0.0000       6.595057       179.4606 
 2105   0.0000       6.595773       179.4801 
 2106   0.0000       6.599155       179.5721 
 2107   0.0000       6.601599       179.6386 
 2108   0.0000       6.604703       179.7231 
 2109   0.0000       6.606707       179.7776 
 2110   0.0000       6.608408       179.8239 
 2111   0.0000       6.610211       179.8730 
 2112   0.0000       6.614780       179.9973 
 2113   0.0000       6.615216       180.0092 
 2114   0.0000       6.617418       180.0691 
 2115   0.0000       6.620744       180.1596 
 2116   0.0000       6.621080       180.1687 
 2117   0.0000       6.625795       180.2970 
 2118   0.0000       6.628614       180.3737 
 2119   0.0000       6.630701       180.4305 
 2120   0.0000       6.635632       180.5647 
 2121   0.0000       6.637030       180.6028 
 2122   0.0000       6.638977       180.6558 
 2123   0.0000       6.640593       180.6997 
 2124   0.0000       6.640915       180.7085 
 2125   0.0000       6.642650       180.7557 
 2126   0.0000       6.645450       180.8319 
 2127   0.0000       6.648532       180.9158 
 2128   0.0000       6.649280       180.9361 
 2129   0.0000       6.652592       181.0262 
 2130   0.0000       6.655004       181.0919 
 2131   0.0000       6.658834       181.1961 
 2132   0.0000       6.661117       181.2582 
 2133   0.0000       6.664807       181.3586 
 2134   0.0000       6.669513       181.4867 
 2135   0.0000       6.671021       181.5277 
 2136   0.0000       6.673324       181.5904 
 2137   0.0000       6.675295       181.6440 
 2138   0.0000       6.676251       181.6700 
 2139   0.0000       6.679261       181.7519 
 2140   0.0000       6.681165       181.8037 
 2141   0.0000       6.682589       181.8425 
 2142   0.0000       6.683597       181.8699 
 2143   0.0000       6.684441       181.8929 
 2144   0.0000       6.685702       181.9272 
 2145   0.0000       6.689520       182.0311 
 2146   0.0000       6.693374       182.1360 
 2147   0.0000       6.696080       182.2096 
 2148   0.0000       6.697028       182.2354 
 2149   0.0000       6.699249       182.2958 
 2150   0.0000       6.702257       182.3777 
 2151   0.0000       6.703847       182.4210 
 2152   0.0000       6.705602       182.4687 
 2153   0.0000       6.708683       182.5525 
 2154   0.0000       6.710446       182.6005 
 2155   0.0000       6.713927       182.6952 
 2156   0.0000       6.714197       182.7026 
 2157   0.0000       6.716186       182.7567 
 2158   0.0000       6.718695       182.8250 
 2159   0.0000       6.722428       182.9266 
 2160   0.0000       6.723728       182.9619 
 2161   0.0000       6.726068       183.0256 
 2162   0.0000       6.730367       183.1426 
 2163   0.0000       6.730922       183.1577 
 2164   0.0000       6.732130       183.1906 
 2165   0.0000       6.735280       183.2763 
 2166   0.0000       6.739023       183.3781 
 2167   0.0000       6.741651       183.4497 
 2168   0.0000       6.743457       183.4988 
 2169   0.0000       6.746151       183.5721 
 2170   0.0000       6.747053       183.5967 
 2171   0.0000       6.749084       183.6519 
 2172   0.0000       6.755684       183.8315 
 2173   0.0000       6.756374       183.8503 
 2174   0.0000       6.759410       183.9329 
 2175   0.0000       6.760803       183.9708 
 2176   0.0000       6.763140       184.0344 
 2177   0.0000       6.767268       184.1467 
 2178   0.0000       6.769252       184.2007 
 2179   0.0000       6.770149       184.2251 
 2180   0.0000       6.772077       184.2776 
 2181   0.0000       6.775733       184.3771 
 2182   0.0000       6.778280       184.4464 
 2183   0.0000       6.780255       184.5001 
 2184   0.0000       6.781792       184.5419 
 2185   0.0000       6.783779       184.5960 
 2186   0.0000       6.785420       184.6407 
 2187   0.0000       6.787836       184.7064 
 2188   0.0000       6.790087       184.7677 
 2189   0.0000       6.792944       184.8454 
 2190   0.0000       6.794658       184.8921 
 2191   0.0000       6.796008       184.9288 
 2192   0.0000       6.799198       185.0156 
 2193   0.0000       6.801985       185.0914 
 2194   0.0000       6.804311       185.1547 
 2195   0.0000       6.810582       185.3254 
 2196   0.0000       6.812151       185.3681 
 2197   0.0000       6.815574       185.4612 
 2198   0.0000       6.819469       185.5672 
 2199   0.0000       6.822384       185.6465 
 2200   0.0000       6.827511       185.7860 
 2201   0.0000       6.830087       185.8561 
 2202   0.0000       6.831381       185.8913 
 2203   0.0000       6.835077       185.9919 
 2204   0.0000       6.836074       186.0190 
 2205   0.0000       6.839524       186.1129 
 2206   0.0000       6.841762       186.1738 
 2207   0.0000       6.843690       186.2263 
 2208   0.0000       6.846772       186.3101 
 2209   0.0000       6.849986       186.3976 
 2210   0.0000       6.853407       186.4907 
 2211   0.0000       6.855164       186.5385 
 2212   0.0000       6.857861       186.6119 
 2213   0.0000       6.858762       186.6364 
 2214   0.0000       6.864915       186.8038 
 2215   0.0000       6.866085       186.8357 
 2216   0.0000       6.869612       186.9316 
 2217   0.0000       6.873466       187.0365 
 2218   0.0000       6.876148       187.1095 
 2219   0.0000       6.880021       187.2149 
 2220   0.0000       6.881322       187.2503 
 2221   0.0000       6.885026       187.3511 
 2222   0.0000       6.888692       187.4508 
 2223   0.0000       6.890355       187.4961 
 2224   0.0000       6.895324       187.6313 
 2225   0.0000       6.900042       187.7597 
 2226   0.0000       6.903714       187.8596 
 2227   0.0000       6.908920       188.0013 
 2228   0.0000       6.912762       188.1058 
 2229   0.0000       6.915306       188.1750 
 2230   0.0000       6.916959       188.2200 
 2231   0.0000       6.918130       188.2519 
 2232   0.0000       6.921236       188.3364 
 2233   0.0000       6.929931       188.5730 
 2234   0.0000       6.933554       188.6716 
 2235   0.0000       6.937750       188.7858 
 2236   0.0000       6.940924       188.8721 
 2237   0.0000       6.943641       188.9461 
 2238   0.0000       6.946814       189.0324 
 2239   0.0000       6.951214       189.1522 
 2240   0.0000       6.953140       189.2046 
 2241   0.0000       6.963022       189.4735 
 2242   0.0000       6.963847       189.4959 
 2243   0.0000       6.965619       189.5441 
 2244   0.0000       6.967456       189.5941 
 2245   0.0000       6.968580       189.6247 
 2246   0.0000       6.975857       189.8227 
 2247   0.0000       6.979143       189.9121 
 2248   0.0000       6.980797       189.9571 
 2249   0.0000       6.983130       190.0206 
 2250   0.0000       6.987215       190.1318 
 2251   0.0000       6.989989       190.2073 
 2252   0.0000       6.995435       190.3555 
 2253   0.0000       6.995939       190.3692 
 2254   0.0000       7.006022       190.6436 
 2255   0.0000       7.008161       190.7018 
 2256   0.0000       7.011582       190.7949 
 2257   0.0000       7.018121       190.9728 
 2258   0.0000       7.021877       191.0750 
 2259   0.0000       7.027949       191.2402 
 2260   0.0000       7.040417       191.5795 
 2261   0.0000       7.042003       191.6226 
 2262   0.0000       7.052815       191.9169 
 2263   0.0000       7.061079       192.1417 
 2264   0.0000       7.074684       192.5119 
 2265   0.0000       7.078426       192.6138 
 2266   0.0000       7.084910       192.7902 
 2267   0.0000       7.090550       192.9437 
 2268   0.0000       7.099152       193.1778 
 2269   0.0000       7.108009       193.4188 
 2270   0.0000       7.116619       193.6530 
 2271   0.0000       7.122995       193.8266 
 2272   0.0000       7.127153       193.9397 
 2273   0.0000       7.138074       194.2369 
 2274   0.0000       7.154731       194.6901 
 2275   0.0000       7.163259       194.9222 
 2276   0.0000       7.171298       195.1410 
 2277   0.0000       7.180753       195.3982 
 2278   0.0000       7.193135       195.7352 
 2279   0.0000       7.196664       195.8312 
 2280   0.0000       7.211034       196.2222 
 2281   0.0000       7.211833       196.2440 
 2282   0.0000       7.216482       196.3705 
 2283   0.0000       7.219427       196.4506 
 2284   0.0000       7.233235       196.8263 
 2285   0.0000       7.241680       197.0561 
 2286   0.0000       7.244842       197.1422 
 2287   0.0000       7.254513       197.4053 
 2288   0.0000       7.259583       197.5433 
 2289   0.0000       7.266138       197.7217 
 2290   0.0000       7.271570       197.8695 
 2291   0.0000       7.275137       197.9665 
 2292   0.0000       7.278804       198.0663 
 2293   0.0000       7.287637       198.3067 
 2294   0.0000       7.295720       198.5266 
 2295   0.0000       7.312698       198.9886 
 2296   0.0000       7.318182       199.1379 
 2297   0.0000       7.320779       199.2085 
 2298   0.0000       7.333205       199.5467 
 2299   0.0000       7.344141       199.8442 
 2300   0.0000       7.346073       199.8968 
 2301   0.0000       7.348677       199.9677 
 2302   0.0000       7.353776       200.1064 
 2303   0.0000       7.357441       200.2061 
 2304   0.0000       7.363509       200.3713 
 2305   0.0000       7.367863       200.4897 
 2306   0.0000       7.372024       200.6030 
 2307   0.0000       7.374272       200.6642 
 2308   0.0000       7.382213       200.8802 
 2309   0.0000       7.382699       200.8934 
 2310   0.0000       7.388768       201.0586 
 2311   0.0000       7.390738       201.1122 
 2312   0.0000       7.400992       201.3912 
 2313   0.0000       7.403649       201.4635 
 2314   0.0000       7.407175       201.5595 
 2315   0.0000       7.409385       201.6196 
 2316   0.0000       7.416593       201.8158 
 2317   0.0000       7.426044       202.0729 
 2318   0.0000       7.436138       202.3476 
 2319   0.0000       7.444766       202.5824 
 2320   0.0000       7.450154       202.7290 
 2321   0.0000       7.455779       202.8821 
 2322   0.0000       7.459116       202.9729 
 2323   0.0000       7.463036       203.0795 
 2324   0.0000       7.466664       203.1783 
 2325   0.0000       7.469929       203.2671 
 2326   0.0000       7.477775       203.4806 
 2327   0.0000       7.486429       203.7161 
 2328   0.0000       7.488574       203.7745 
 2329   0.0000       7.492086       203.8700 
 2330   0.0000       7.495481       203.9624 
 2331   0.0000       7.508290       204.3110 
 2332   0.0000       7.511617       204.4015 
 2333   0.0000       7.517667       204.5661 
 2334   0.0000       7.522604       204.7005 
 2335   0.0000       7.525353       204.7753 
 2336   0.0000       7.529127       204.8780 
 2337   0.0000       7.535150       205.0418 
 2338   0.0000       7.542567       205.2437 
 2339   0.0000       7.552642       205.5178 
 2340   0.0000       7.569077       205.9650 
 2341   0.0000       7.580233       206.2686 
 2342   0.0000       7.594903       206.6678 
 2343   0.0000       7.617682       207.2877 
 2344   0.0000       7.618964       207.3225 
 2345   0.0000       7.655352       208.3127 
 2346   0.0000       7.666630       208.6196 
 2347   0.0000       7.670930       208.7366 
 2348   0.0000       7.697788       209.4675 
 2349   0.0000       7.726221       210.2411 
 2350   0.0000       7.747260       210.8137 
 2351   0.0000       7.757383       211.0891 
 2352   0.0000       8.013658       218.0627 
 2353   0.0000       8.042457       218.8464 
 2354   0.0000       8.122333       221.0199 
 2355   0.0000       8.141887       221.5520 
 2356   0.0000       8.145025       221.6374 
 2357   0.0000       8.165356       222.1906 
 2358   0.0000       8.183208       222.6764 
 2359   0.0000       8.187248       222.7863 
 2360   0.0000       8.188122       222.8101 
 2361   0.0000       8.192017       222.9161 
 2362   0.0000       8.207411       223.3350 
 2363   0.0000       8.219281       223.6580 
 2364   0.0000       8.226831       223.8635 
 2365   0.0000       8.232791       224.0256 
 2366   0.0000       8.234745       224.0788 
 2367   0.0000       8.244052       224.3321 
 2368   0.0000       8.252580       224.5641 
 2369   0.0000       8.253443       224.5876 
 2370   0.0000       8.275193       225.1795 
 2371   0.0000       8.279040       225.2841 
 2372   0.0000       8.297710       225.7922 
 2373   0.0000       8.316010       226.2901 
 2374   0.0000       8.331455       226.7104 
 2375   0.0000       8.364843       227.6190 
 2376   0.0000       8.380792       228.0530 
 2377   0.0000       8.387941       228.2475 
 2378   0.0000       8.394545       228.4272 
 2379   0.0000       8.404868       228.7081 
 2380   0.0000       8.551893       232.7088 
 2381   0.0000      13.356950       363.4611 
 2382   0.0000      13.390169       364.3650 
 2383   0.0000      13.480547       366.8243 
 2384   0.0000      13.497990       367.2990 
 2385   0.0000      13.578725       369.4959 
 2386   0.0000      13.599258       370.0546 
 2387   0.0000      13.626897       370.8067 
 2388   0.0000      13.646038       371.3276 
 2389   0.0000      13.696653       372.7049 
 2390   0.0000      13.700614       372.8127 
 2391   0.0000      13.729674       373.6034 
 2392   0.0000      13.816825       375.9749 
 2393   0.0000      14.004729       381.0880 
 2394   0.0000      14.034577       381.9003 
 2395   0.0000      14.124193       384.3388 
 2396   0.0000      14.141292       384.8041 
 2397   0.0000      14.183994       385.9661 
 2398   0.0000      14.247980       387.7072 
 2399   0.0000      14.259923       388.0322 
 2400   0.0000      14.320507       389.6808 
 2401   0.0000      14.365203       390.8970 
 2402   0.0000      14.593543       397.1105 
 2403   0.0000      14.647878       398.5890 
 2404   0.0000      14.822403       403.3381 
 2405   0.0000      14.974495       407.4767 
 2406   0.0000      15.119252       411.4158 
 2407   0.0000      15.356517       417.8721 
 2408   0.0000      15.453986       420.5243 
 2409   0.0000      15.588476       424.1840 
 2410   0.0000      15.821414       430.5226 
 2411   0.0000      16.559489       450.6066 
 2412   0.0000      16.777605       456.5418 
 2413   0.0000      17.828893       485.1488 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.346923
   1 H :    0.243723
   2 H :    0.228170
   3 C :   -0.232893
   4 H :    0.202487
   5 H :    0.117252
   6 C :   -0.390852
   7 H :    0.161289
   8 H :    0.139171
   9 C :    0.017713
  10 H :    0.226544
  11 H :    0.210991
  12 O :   -0.664926
  13 H :    0.276790
  14 O :   -0.411701
  15 H :    0.158375
  16 O :   -0.411739
  17 H :    0.195488
  18 H :    0.230042
  19 O :   -0.599707
  20 H :    0.276452
  21 H :    0.314013
  22 O :   -0.562819
  23 H :    0.327251
  24 H :    0.212792
  25 O :   -0.631834
  26 H :    0.282621
  27 H :    0.339581
  28 O :   -0.598761
  29 H :    0.265990
  30 H :    0.304086
  31 O :   -0.597000
  32 H :    0.322737
  33 H :    0.278017
  34 O :   -0.531688
  35 H :    0.293607
  36 H :    0.278135
  37 O :   -0.713354
  38 H :    0.335529
  39 H :    0.359698
  40 O :   -0.578262
  41 H :    0.284258
  42 H :    0.325173
  43 O :   -0.559178
  44 H :    0.259971
  45 H :    0.295060
  46 O :   -0.595473
  47 H :    0.266008
  48 H :    0.267026
  49 O :   -0.546522
  50 H :    0.278839
  51 H :    0.264599
  52 O :   -0.584168
  53 H :    0.287079
  54 H :    0.301431
  55 O :   -0.589599
  56 H :    0.281991
  57 H :    0.343892
  58 O :   -0.569445
  59 H :    0.258390
  60 H :    0.310210
  61 O :   -0.592469
  62 H :    0.282552
  63 H :    0.291840
  64 O :   -0.444093
  65 H :    0.167297
  66 H :    0.331286
  67 O :   -0.482921
  68 H :    0.204829
  69 H :    0.314250
  70 O :   -0.498697
  71 H :    0.223959
  72 H :    0.268794
  73 O :   -0.459953
  74 H :    0.258559
  75 H :    0.252118
  76 O :   -0.661941
  77 H :    0.320845
  78 H :    0.300526
  79 O :   -0.575113
  80 H :    0.251188
  81 H :    0.320349
  82 O :   -0.484452
  83 H :    0.214237
  84 H :    0.270029
  85 O :   -0.522651
  86 H :    0.255317
  87 H :    0.299589
  88 O :   -0.596162
  89 H :    0.242763
  90 H :    0.312257
  91 O :   -0.537908
  92 H :    0.251986
  93 H :    0.266245
  94 O :   -0.510774
  95 H :    0.251160
  96 H :    0.309535
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.580369
   1 H :    0.139934
   2 H :    0.149432
   3 C :   -0.349627
   4 H :    0.177437
   5 H :    0.195878
   6 C :   -0.478666
   7 H :    0.178608
   8 H :    0.216290
   9 C :   -0.665452
  10 H :    0.145891
  11 H :    0.166122
  12 O :    0.312921
  13 H :   -0.087023
  14 O :    0.287663
  15 H :   -0.049373
  16 O :    0.295634
  17 H :   -0.138921
  18 H :   -0.121268
  19 O :    0.309991
  20 H :   -0.172497
  21 H :   -0.110665
  22 O :    0.343714
  23 H :   -0.097053
  24 H :   -0.203280
  25 O :    0.206473
  26 H :   -0.068970
  27 H :   -0.151270
  28 O :    0.280848
  29 H :   -0.186388
  30 H :   -0.151392
  31 O :    0.206666
  32 H :   -0.075150
  33 H :   -0.143481
  34 O :    0.213064
  35 H :   -0.032599
  36 H :   -0.066291
  37 O :    0.161925
  38 H :   -0.076789
  39 H :   -0.164056
  40 O :    0.248882
  41 H :   -0.113356
  42 H :   -0.041250
  43 O :    0.213254
  44 H :   -0.122136
  45 H :   -0.165505
  46 O :    0.216209
  47 H :   -0.199067
  48 H :   -0.151059
  49 O :    0.247086
  50 H :   -0.092159
  51 H :   -0.140458
  52 O :    0.219704
  53 H :   -0.136195
  54 H :   -0.072830
  55 O :    0.251723
  56 H :   -0.093182
  57 H :   -0.051114
  58 O :    0.229105
  59 H :   -0.218427
  60 H :   -0.071554
  61 O :    0.197437
  62 H :   -0.171627
  63 H :   -0.058698
  64 O :    0.297288
  65 H :   -0.158470
  66 H :    0.007200
  67 O :    0.287789
  68 H :   -0.113345
  69 H :   -0.067293
  70 O :    0.253170
  71 H :   -0.156668
  72 H :   -0.088797
  73 O :    0.385910
  74 H :   -0.075581
  75 H :   -0.166669
  76 O :    0.188188
  77 H :   -0.103139
  78 H :   -0.236114
  79 O :    0.268121
  80 H :   -0.144892
  81 H :   -0.127737
  82 O :    0.262959
  83 H :   -0.168597
  84 H :   -0.100795
  85 O :    0.298755
  86 H :   -0.135266
  87 H :   -0.106448
  88 O :    0.192778
  89 H :   -0.100302
  90 H :   -0.152084
  91 O :    0.154948
  92 H :   -0.087467
  93 H :   -0.140376
  94 O :    0.294324
  95 H :   -0.121636
  96 H :   -0.082447
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.581187  s :     2.581187
      pz      :     0.788351  p :     2.539279
      px      :     0.870216
      py      :     0.880712
      dz2     :     0.235415  d :     1.001151
      dxz     :     0.257721
      dyz     :     0.156951
      dx2y2   :     0.166690
      dxy     :     0.184374
      f0      :     0.088622  f :     0.458752
      f+1     :     0.079811
      f-1     :     0.058235
      f+2     :     0.078268
      f-2     :     0.063834
      f+3     :     0.038234
      f-3     :     0.051749
  1 H s       :     0.662699  s :     0.662699
      pz      :     0.060046  p :     0.167427
      px      :     0.063120
      py      :     0.044262
      dz2     :     0.006342  d :     0.029939
      dxz     :     0.008536
      dyz     :     0.004691
      dx2y2   :     0.003969
      dxy     :     0.006401
  2 H s       :     0.673456  s :     0.673456
      pz      :     0.034598  p :     0.149259
      px      :     0.045392
      py      :     0.069270
      dz2     :     0.002935  d :     0.027853
      dxz     :     0.002827
      dyz     :     0.005789
      dx2y2   :     0.008585
      dxy     :     0.007717
  3 C s       :     2.579498  s :     2.579498
      pz      :     0.894437  p :     2.589988
      px      :     0.859739
      py      :     0.835813
      dz2     :     0.180047  d :     0.841829
      dxz     :     0.206988
      dyz     :     0.151358
      dx2y2   :     0.112166
      dxy     :     0.191270
      f0      :     0.063295  f :     0.338313
      f+1     :     0.053331
      f-1     :     0.055298
      f+2     :     0.041320
      f-2     :     0.051922
      f+3     :     0.030654
      f-3     :     0.042492
  4 H s       :     0.646818  s :     0.646818
      pz      :     0.051908  p :     0.149856
      px      :     0.059775
      py      :     0.038173
      dz2     :     0.005915  d :     0.025889
      dxz     :     0.007039
      dyz     :     0.003081
      dx2y2   :     0.004315
      dxy     :     0.005538
  5 H s       :     0.644598  s :     0.644598
      pz      :     0.032909  p :     0.134998
      px      :     0.044753
      py      :     0.057335
      dz2     :     0.002493  d :     0.024526
      dxz     :     0.002462
      dyz     :     0.005088
      dx2y2   :     0.007361
      dxy     :     0.007122
  6 C s       :     2.553222  s :     2.553222
      pz      :     0.910300  p :     2.596016
      px      :     0.851162
      py      :     0.834554
      dz2     :     0.241031  d :     0.936355
      dxz     :     0.238230
      dyz     :     0.175672
      dx2y2   :     0.058163
      dxy     :     0.223259
      f0      :     0.096138  f :     0.393074
      f+1     :     0.069772
      f-1     :     0.060027
      f+2     :     0.049108
      f-2     :     0.072208
      f+3     :     0.025653
      f-3     :     0.020167
  7 H s       :     0.639967  s :     0.639967
      pz      :     0.042725  p :     0.151698
      px      :     0.051126
      py      :     0.057847
      dz2     :     0.004523  d :     0.029727
      dxz     :     0.004419
      dyz     :     0.005934
      dx2y2   :     0.007157
      dxy     :     0.007695
  8 H s       :     0.620754  s :     0.620754
      pz      :     0.035285  p :     0.137307
      px      :     0.047526
      py      :     0.054495
      dz2     :     0.002509  d :     0.025649
      dxz     :     0.003965
      dyz     :     0.004771
      dx2y2   :     0.007277
      dxy     :     0.007127
  9 C s       :     2.560963  s :     2.560963
      pz      :     0.778495  p :     2.514814
      px      :     0.854667
      py      :     0.881651
      dz2     :     0.272113  d :     1.084469
      dxz     :     0.272808
      dyz     :     0.185241
      dx2y2   :     0.088217
      dxy     :     0.266090
      f0      :     0.115169  f :     0.505207
      f+1     :     0.096878
      f-1     :     0.073649
      f+2     :     0.076087
      f-2     :     0.084609
      f+3     :     0.033130
      f-3     :     0.025685
 10 H s       :     0.663093  s :     0.663093
      pz      :     0.036693  p :     0.160166
      px      :     0.057080
      py      :     0.066393
      dz2     :     0.003482  d :     0.030850
      dxz     :     0.003646
      dyz     :     0.005480
      dx2y2   :     0.008929
      dxy     :     0.009313
 11 H s       :     0.655465  s :     0.655465
      pz      :     0.037576  p :     0.149590
      px      :     0.050937
      py      :     0.061078
      dz2     :     0.003065  d :     0.028822
      dxz     :     0.004689
      dyz     :     0.005210
      dx2y2   :     0.008203
      dxy     :     0.007655
 12 O s       :     3.104679  s :     3.104679
      pz      :     1.243755  p :     4.182542
      px      :     1.405520
      py      :     1.533267
      dz2     :     0.083836  d :     0.326117
      dxz     :     0.103276
      dyz     :     0.059735
      dx2y2   :     0.022218
      dxy     :     0.057051
      f0      :     0.018519  f :     0.073742
      f+1     :     0.013543
      f-1     :     0.008268
      f+2     :     0.012953
      f-2     :     0.013563
      f+3     :     0.002079
      f-3     :     0.004817
 13 H s       :     0.576798  s :     0.576798
      pz      :     0.137425  p :     0.406879
      px      :     0.164259
      py      :     0.105196
      dz2     :     0.024579  d :     0.103346
      dxz     :     0.026089
      dyz     :     0.017504
      dx2y2   :     0.015210
      dxy     :     0.019964
 14 O s       :     3.107668  s :     3.107668
      pz      :     1.432448  p :     4.179513
      px      :     1.427917
      py      :     1.319148
      dz2     :     0.101324  d :     0.349974
      dxz     :     0.076811
      dyz     :     0.059272
      dx2y2   :     0.039062
      dxy     :     0.073505
      f0      :     0.018553  f :     0.075181
      f+1     :     0.011885
      f-1     :     0.011366
      f+2     :     0.011361
      f-2     :     0.011890
      f+3     :     0.005401
      f-3     :     0.004726
 15 H s       :     0.578846  s :     0.578846
      pz      :     0.090181  p :     0.367772
      px      :     0.109432
      py      :     0.168159
      dz2     :     0.008849  d :     0.102755
      dxz     :     0.006394
      dyz     :     0.026531
      dx2y2   :     0.031788
      dxy     :     0.029193
 16 O s       :     3.167676  s :     3.167676
      pz      :     1.557274  p :     4.420859
      px      :     1.540589
      py      :     1.322996
      dz2     :     0.018252  d :     0.098310
      dxz     :     0.008603
      dyz     :     0.023151
      dx2y2   :     0.018400
      dxy     :     0.029904
      f0      :     0.001178  f :     0.017521
      f+1     :     0.001879
      f-1     :     0.002342
      f+2     :     0.002510
      f-2     :     0.002964
      f+3     :     0.004052
      f-3     :     0.002596
 17 H s       :     0.631779  s :     0.631779
      pz      :     0.109857  p :     0.404155
      px      :     0.157712
      py      :     0.136586
      dz2     :     0.008532  d :     0.102987
      dxz     :     0.014647
      dyz     :     0.020890
      dx2y2   :     0.032674
      dxy     :     0.026245
 18 H s       :     0.620333  s :     0.620333
      pz      :     0.132649  p :     0.404043
      px      :     0.110709
      py      :     0.160685
      dz2     :     0.020333  d :     0.096892
      dxz     :     0.009625
      dyz     :     0.025681
      dx2y2   :     0.016919
      dxy     :     0.024334
 19 O s       :     3.160898  s :     3.160898
      pz      :     1.384839  p :     4.381519
      px      :     1.567775
      py      :     1.428905
      dz2     :     0.020642  d :     0.126231
      dxz     :     0.027189
      dyz     :     0.028641
      dx2y2   :     0.036911
      dxy     :     0.012847
      f0      :     0.003422  f :     0.021361
      f+1     :     0.005118
      f-1     :     0.000699
      f+2     :     0.004764
      f-2     :     0.002449
      f+3     :     0.002602
      f-3     :     0.002307
 20 H s       :     0.610458  s :     0.610458
      pz      :     0.110854  p :     0.461062
      px      :     0.128709
      py      :     0.221499
      dz2     :     0.016829  d :     0.100976
      dxz     :     0.008531
      dyz     :     0.022809
      dx2y2   :     0.025406
      dxy     :     0.027401
 21 H s       :     0.603808  s :     0.603808
      pz      :     0.172941  p :     0.407638
      px      :     0.143775
      py      :     0.090921
      dz2     :     0.032236  d :     0.099219
      dxz     :     0.028904
      dyz     :     0.022541
      dx2y2   :     0.008555
      dxy     :     0.006983
 22 O s       :     3.131958  s :     3.131958
      pz      :     1.450627  p :     4.373483
      px      :     1.374734
      py      :     1.548122
      dz2     :     0.034245  d :     0.127886
      dxz     :     0.020568
      dyz     :     0.034171
      dx2y2   :     0.017993
      dxy     :     0.020908
      f0      :     0.003869  f :     0.022959
      f+1     :     0.006111
      f-1     :     0.002469
      f+2     :     0.002852
      f-2     :     0.001601
      f+3     :     0.001928
      f-3     :     0.004131
 23 H s       :     0.595342  s :     0.595342
      pz      :     0.089832  p :     0.404236
      px      :     0.184458
      py      :     0.129947
      dz2     :     0.008019  d :     0.097474
      dxz     :     0.025054
      dyz     :     0.005452
      dx2y2   :     0.030247
      dxy     :     0.028702
 24 H s       :     0.612774  s :     0.612774
      pz      :     0.251645  p :     0.480066
      px      :     0.102606
      py      :     0.125816
      dz2     :     0.036217  d :     0.110439
      dxz     :     0.027273
      dyz     :     0.032900
      dx2y2   :     0.007148
      dxy     :     0.006901
 25 O s       :     3.207344  s :     3.207344
      pz      :     1.299733  p :     4.456545
      px      :     1.516786
      py      :     1.640025
      dz2     :     0.026723  d :     0.109799
      dxz     :     0.043156
      dyz     :     0.003929
      dx2y2   :     0.013910
      dxy     :     0.022082
      f0      :     0.001852  f :     0.019840
      f+1     :     0.007905
      f-1     :     0.001428
      f+2     :     0.004839
      f-2     :     0.000436
      f+3     :     0.002564
      f-3     :     0.000817
 26 H s       :     0.613508  s :     0.613508
      pz      :     0.156419  p :     0.367371
      px      :     0.109330
      py      :     0.101622
      dz2     :     0.025328  d :     0.088090
      dxz     :     0.028136
      dyz     :     0.025415
      dx2y2   :     0.004059
      dxy     :     0.005152
 27 H s       :     0.590175  s :     0.590175
      pz      :     0.157018  p :     0.468641
      px      :     0.207870
      py      :     0.103752
      dz2     :     0.020387  d :     0.092454
      dxz     :     0.025628
      dyz     :     0.015415
      dx2y2   :     0.014523
      dxy     :     0.016501
 28 O s       :     3.168515  s :     3.168515
      pz      :     1.561357  p :     4.405570
      px      :     1.337051
      py      :     1.507162
      dz2     :     0.010979  d :     0.126211
      dxz     :     0.031552
      dyz     :     0.019682
      dx2y2   :     0.012739
      dxy     :     0.051260
      f0      :     0.002068  f :     0.018857
      f+1     :     0.002255
      f-1     :     0.000605
      f+2     :     0.000922
      f-2     :     0.003787
      f+3     :     0.004271
      f-3     :     0.004947
 29 H s       :     0.609153  s :     0.609153
      pz      :     0.134991  p :     0.473859
      px      :     0.191436
      py      :     0.147432
      dz2     :     0.016386  d :     0.103376
      dxz     :     0.023677
      dyz     :     0.012284
      dx2y2   :     0.023859
      dxy     :     0.027169
 30 H s       :     0.606872  s :     0.606872
      pz      :     0.128298  p :     0.442520
      px      :     0.125549
      py      :     0.188674
      dz2     :     0.012479  d :     0.102000
      dxz     :     0.015601
      dyz     :     0.020028
      dx2y2   :     0.029537
      dxy     :     0.024356
 31 O s       :     3.220413  s :     3.220413
      pz      :     1.477465  p :     4.457439
      px      :     1.469539
      py      :     1.510435
      dz2     :     0.012295  d :     0.094492
      dxz     :     0.020142
      dyz     :     0.031501
      dx2y2   :     0.006721
      dxy     :     0.023832
      f0      :     0.003114  f :     0.020991
      f+1     :     0.002666
      f-1     :     0.004853
      f+2     :     0.001987
      f-2     :     0.005492
      f+3     :     0.001194
      f-3     :     0.001684
 32 H s       :     0.591179  s :     0.591179
      pz      :     0.190932  p :     0.394907
      px      :     0.092144
      py      :     0.111830
      dz2     :     0.029377  d :     0.089064
      dxz     :     0.019039
      dyz     :     0.022649
      dx2y2   :     0.009602
      dxy     :     0.008397
 33 H s       :     0.617367  s :     0.617367
      pz      :     0.134856  p :     0.422872
      px      :     0.157325
      py      :     0.130691
      dz2     :     0.014652  d :     0.103242
      dxz     :     0.025259
      dyz     :     0.014485
      dx2y2   :     0.028003
      dxy     :     0.020843
 34 O s       :     3.214349  s :     3.214349
      pz      :     1.335820  p :     4.438834
      px      :     1.471641
      py      :     1.631374
      dz2     :     0.013966  d :     0.112337
      dxz     :     0.056967
      dyz     :     0.009955
      dx2y2   :     0.020732
      dxy     :     0.010718
      f0      :     0.003579  f :     0.021415
      f+1     :     0.005930
      f-1     :     0.000287
      f+2     :     0.004470
      f-2     :     0.003877
      f+3     :     0.001990
      f-3     :     0.001282
 35 H s       :     0.605763  s :     0.605763
      pz      :     0.095832  p :     0.341883
      px      :     0.129035
      py      :     0.117016
      dz2     :     0.017186  d :     0.084953
      dxz     :     0.019318
      dyz     :     0.013302
      dx2y2   :     0.017688
      dxy     :     0.017460
 36 H s       :     0.610793  s :     0.610793
      pz      :     0.139098  p :     0.359902
      px      :     0.118126
      py      :     0.102678
      dz2     :     0.027081  d :     0.095597
      dxz     :     0.029169
      dyz     :     0.024593
      dx2y2   :     0.006787
      dxy     :     0.007967
 37 O s       :     3.201959  s :     3.201959
      pz      :     1.543436  p :     4.550464
      px      :     1.581216
      py      :     1.425812
      dz2     :     0.014597  d :     0.071451
      dxz     :     0.003021
      dyz     :     0.026449
      dx2y2   :     0.008157
      dxy     :     0.019226
      f0      :     0.000883  f :     0.014201
      f+1     :     0.001228
      f-1     :     0.004614
      f+2     :     0.001817
      f-2     :     0.001120
      f+3     :     0.002032
      f-3     :     0.002508
 38 H s       :     0.619423  s :     0.619423
      pz      :     0.090103  p :     0.363244
      px      :     0.139216
      py      :     0.133926
      dz2     :     0.007866  d :     0.094121
      dxz     :     0.011748
      dyz     :     0.017129
      dx2y2   :     0.032539
      dxy     :     0.024840
 39 H s       :     0.612719  s :     0.612719
      pz      :     0.187249  p :     0.452973
      px      :     0.100062
      py      :     0.165662
      dz2     :     0.030712  d :     0.098363
      dxz     :     0.019118
      dyz     :     0.024246
      dx2y2   :     0.011433
      dxy     :     0.012855
 40 O s       :     3.189006  s :     3.189006
      pz      :     1.560066  p :     4.461377
      px      :     1.287144
      py      :     1.614167
      dz2     :     0.004979  d :     0.084894
      dxz     :     0.030391
      dyz     :     0.013877
      dx2y2   :     0.020929
      dxy     :     0.014717
      f0      :     0.003116  f :     0.015842
      f+1     :     0.001086
      f-1     :     0.000173
      f+2     :     0.004371
      f-2     :     0.003039
      f+3     :     0.002626
      f-3     :     0.001433
 41 H s       :     0.629131  s :     0.629131
      pz      :     0.134288  p :     0.381932
      px      :     0.122931
      py      :     0.124712
      dz2     :     0.018047  d :     0.102293
      dxz     :     0.026003
      dyz     :     0.013824
      dx2y2   :     0.021850
      dxy     :     0.022570
 42 H s       :     0.607060  s :     0.607060
      pz      :     0.111303  p :     0.343118
      px      :     0.136113
      py      :     0.095702
      dz2     :     0.012661  d :     0.091072
      dxz     :     0.028192
      dyz     :     0.006644
      dx2y2   :     0.019200
      dxy     :     0.024375
 43 O s       :     3.190815  s :     3.190815
      pz      :     1.509523  p :     4.494954
      px      :     1.442542
      py      :     1.542889
      dz2     :     0.021238  d :     0.084630
      dxz     :     0.008161
      dyz     :     0.015818
      dx2y2   :     0.011465
      dxy     :     0.027947
      f0      :     0.001946  f :     0.016347
      f+1     :     0.003542
      f-1     :     0.003712
      f+2     :     0.001258
      f-2     :     0.001073
      f+3     :     0.001524
      f-3     :     0.003293
 44 H s       :     0.634349  s :     0.634349
      pz      :     0.170548  p :     0.384909
      px      :     0.095143
      py      :     0.119217
      dz2     :     0.033779  d :     0.102879
      dxz     :     0.022987
      dyz     :     0.027310
      dx2y2   :     0.010457
      dxy     :     0.008345
 45 H s       :     0.604329  s :     0.604329
      pz      :     0.092095  p :     0.463197
      px      :     0.203939
      py      :     0.167163
      dz2     :     0.007733  d :     0.097980
      dxz     :     0.021470
      dyz     :     0.008741
      dx2y2   :     0.034235
      dxy     :     0.025800
 46 O s       :     3.187674  s :     3.187674
      pz      :     1.605655  p :     4.490093
      px      :     1.405918
      py      :     1.478521
      dz2     :     0.012387  d :     0.087360
      dxz     :     0.022044
      dyz     :     0.004530
      dx2y2   :     0.024515
      dxy     :     0.023885
      f0      :     0.001086  f :     0.018664
      f+1     :     0.001341
      f-1     :     0.002170
      f+2     :     0.002998
      f-2     :     0.001696
      f+3     :     0.006047
      f-3     :     0.003326
 47 H s       :     0.607117  s :     0.607117
      pz      :     0.156596  p :     0.487412
      px      :     0.223325
      py      :     0.107491
      dz2     :     0.020657  d :     0.104537
      dxz     :     0.028114
      dyz     :     0.008617
      dx2y2   :     0.020313
      dxy     :     0.026836
 48 H s       :     0.614456  s :     0.614456
      pz      :     0.114257  p :     0.434196
      px      :     0.118855
      py      :     0.201084
      dz2     :     0.008544  d :     0.102407
      dxz     :     0.007163
      dyz     :     0.028501
      dx2y2   :     0.033334
      dxy     :     0.024864
 49 O s       :     3.194160  s :     3.194160
      pz      :     1.500521  p :     4.453765
      px      :     1.428227
      py      :     1.525017
      dz2     :     0.020906  d :     0.086803
      dxz     :     0.020672
      dyz     :     0.005201
      dx2y2   :     0.004657
      dxy     :     0.035368
      f0      :     0.002079  f :     0.018185
      f+1     :     0.005609
      f-1     :     0.002086
      f+2     :     0.001133
      f-2     :     0.002238
      f+3     :     0.002943
      f-3     :     0.002097
 50 H s       :     0.615174  s :     0.615174
      pz      :     0.164558  p :     0.375858
      px      :     0.108668
      py      :     0.102633
      dz2     :     0.034266  d :     0.101127
      dxz     :     0.024716
      dyz     :     0.023870
      dx2y2   :     0.007832
      dxy     :     0.010444
 51 H s       :     0.601912  s :     0.601912
      pz      :     0.102106  p :     0.438492
      px      :     0.162380
      py      :     0.174006
      dz2     :     0.008059  d :     0.100054
      dxz     :     0.016362
      dyz     :     0.016116
      dx2y2   :     0.035392
      dxy     :     0.024125
 52 O s       :     3.206588  s :     3.206588
      pz      :     1.453155  p :     4.492760
      px      :     1.489058
      py      :     1.550547
      dz2     :     0.025907  d :     0.063851
      dxz     :     0.011482
      dyz     :     0.004409
      dx2y2   :     0.002680
      dxy     :     0.019374
      f0      :     0.006051  f :     0.017097
      f+1     :     0.003933
      f-1     :     0.002051
      f+2     :     0.000132
      f-2     :     0.000750
      f+3     :     0.001596
      f-3     :     0.002585
 53 H s       :     0.627162  s :     0.627162
      pz      :     0.102398  p :     0.401677
      px      :     0.151718
      py      :     0.147561
      dz2     :     0.008277  d :     0.107356
      dxz     :     0.020048
      dyz     :     0.014552
      dx2y2   :     0.039145
      dxy     :     0.025334
 54 H s       :     0.607962  s :     0.607962
      pz      :     0.179724  p :     0.369941
      px      :     0.094229
      py      :     0.095988
      dz2     :     0.034815  d :     0.094927
      dxz     :     0.026564
      dyz     :     0.027776
      dx2y2   :     0.002903
      dxy     :     0.002870
 55 O s       :     3.191902  s :     3.191902
      pz      :     1.330613  p :     4.443533
      px      :     1.608175
      py      :     1.504746
      dz2     :     0.028611  d :     0.094629
      dxz     :     0.012212
      dyz     :     0.034321
      dx2y2   :     0.006479
      dxy     :     0.013007
      f0      :     0.005230  f :     0.018213
      f+1     :     0.000543
      f-1     :     0.004718
      f+2     :     0.002181
      f-2     :     0.002957
      f+3     :     0.001987
      f-3     :     0.000595
 56 H s       :     0.615583  s :     0.615583
      pz      :     0.160396  p :     0.376740
      px      :     0.107793
      py      :     0.108550
      dz2     :     0.031325  d :     0.100860
      dxz     :     0.031786
      dyz     :     0.032641
      dx2y2   :     0.002231
      dxy     :     0.002876
 57 H s       :     0.600821  s :     0.600821
      pz      :     0.084321  p :     0.355410
      px      :     0.122672
      py      :     0.148417
      dz2     :     0.016687  d :     0.094883
      dxz     :     0.010872
      dyz     :     0.018693
      dx2y2   :     0.025874
      dxy     :     0.022757
 58 O s       :     3.177947  s :     3.177947
      pz      :     1.326154  p :     4.501686
      px      :     1.634706
      py      :     1.540826
      dz2     :     0.015581  d :     0.075781
      dxz     :     0.010863
      dyz     :     0.039164
      dx2y2   :     0.004457
      dxy     :     0.005716
      f0      :     0.001245  f :     0.015481
      f+1     :     0.001282
      f-1     :     0.005623
      f+2     :     0.004383
      f-2     :     0.001944
      f+3     :     0.000515
      f-3     :     0.000489
 59 H s       :     0.626752  s :     0.626752
      pz      :     0.184780  p :     0.480180
      px      :     0.140295
      py      :     0.155104
      dz2     :     0.030287  d :     0.111495
      dxz     :     0.028285
      dyz     :     0.030183
      dx2y2   :     0.010979
      dxy     :     0.011761
 60 H s       :     0.617739  s :     0.617739
      pz      :     0.109495  p :     0.359387
      px      :     0.106458
      py      :     0.143434
      dz2     :     0.023287  d :     0.094428
      dxz     :     0.016858
      dyz     :     0.024612
      dx2y2   :     0.013700
      dxy     :     0.015971
 61 O s       :     3.214693  s :     3.214693
      pz      :     1.470312  p :     4.491855
      px      :     1.516100
      py      :     1.505443
      dz2     :     0.028886  d :     0.077346
      dxz     :     0.013903
      dyz     :     0.007316
      dx2y2   :     0.008333
      dxy     :     0.018908
      f0      :     0.003395  f :     0.018669
      f+1     :     0.003558
      f-1     :     0.004346
      f+2     :     0.000570
      f-2     :     0.001583
      f+3     :     0.003666
      f-3     :     0.001551
 62 H s       :     0.606434  s :     0.606434
      pz      :     0.232584  p :     0.463954
      px      :     0.115507
      py      :     0.115862
      dz2     :     0.034324  d :     0.101239
      dxz     :     0.026960
      dyz     :     0.029193
      dx2y2   :     0.004556
      dxy     :     0.006205
 63 H s       :     0.609611  s :     0.609611
      pz      :     0.085473  p :     0.355949
      px      :     0.121650
      py      :     0.148826
      dz2     :     0.009660  d :     0.093139
      dxz     :     0.011346
      dyz     :     0.016363
      dx2y2   :     0.031334
      dxy     :     0.024436
 64 O s       :     3.190408  s :     3.190408
      pz      :     1.560059  p :     4.358745
      px      :     1.371542
      py      :     1.427144
      dz2     :     0.040126  d :     0.130051
      dxz     :     0.015717
      dyz     :     0.021192
      dx2y2   :     0.036308
      dxy     :     0.016708
      f0      :     0.002730  f :     0.023508
      f+1     :     0.002056
      f-1     :     0.005308
      f+2     :     0.002546
      f-2     :     0.000800
      f+3     :     0.007063
      f-3     :     0.003005
 65 H s       :     0.642077  s :     0.642077
      pz      :     0.128712  p :     0.405648
      px      :     0.172485
      py      :     0.104451
      dz2     :     0.013569  d :     0.110745
      dxz     :     0.037151
      dyz     :     0.002679
      dx2y2   :     0.024355
      dxy     :     0.032992
 66 H s       :     0.581798  s :     0.581798
      pz      :     0.082569  p :     0.331762
      px      :     0.074520
      py      :     0.174672
      dz2     :     0.007573  d :     0.079240
      dxz     :     0.004256
      dyz     :     0.021429
      dx2y2   :     0.026914
      dxy     :     0.019068
 67 O s       :     3.184633  s :     3.184633
      pz      :     1.342098  p :     4.425084
      px      :     1.446056
      py      :     1.636930
      dz2     :     0.028809  d :     0.083473
      dxz     :     0.018447
      dyz     :     0.008008
      dx2y2   :     0.012932
      dxy     :     0.015277
      f0      :     0.006731  f :     0.019021
      f+1     :     0.001010
      f-1     :     0.002668
      f+2     :     0.001485
      f-2     :     0.002864
      f+3     :     0.000471
      f-3     :     0.003791
 68 H s       :     0.632920  s :     0.632920
      pz      :     0.088147  p :     0.378568
      px      :     0.161903
      py      :     0.128519
      dz2     :     0.016882  d :     0.101857
      dxz     :     0.020758
      dyz     :     0.009109
      dx2y2   :     0.028148
      dxy     :     0.026959
 69 H s       :     0.610965  s :     0.610965
      pz      :     0.163702  p :     0.359676
      px      :     0.085358
      py      :     0.110616
      dz2     :     0.032562  d :     0.096651
      dxz     :     0.028378
      dyz     :     0.032923
      dx2y2   :     0.001744
      dxy     :     0.001045
 70 O s       :     3.187092  s :     3.187092
      pz      :     1.534601  p :     4.468907
      px      :     1.555938
      py      :     1.378367
      dz2     :     0.006590  d :     0.073355
      dxz     :     0.016281
      dyz     :     0.029451
      dx2y2   :     0.006516
      dxy     :     0.014517
      f0      :     0.002676  f :     0.017476
      f+1     :     0.001595
      f-1     :     0.003356
      f+2     :     0.001827
      f-2     :     0.005644
      f+3     :     0.001012
      f-3     :     0.001366
 71 H s       :     0.631532  s :     0.631532
      pz      :     0.159305  p :     0.418585
      px      :     0.141704
      py      :     0.117576
      dz2     :     0.023557  d :     0.106551
      dxz     :     0.021174
      dyz     :     0.022086
      dx2y2   :     0.023604
      dxy     :     0.016130
 72 H s       :     0.619624  s :     0.619624
      pz      :     0.132739  p :     0.370469
      px      :     0.108689
      py      :     0.129040
      dz2     :     0.017724  d :     0.098705
      dxz     :     0.013762
      dyz     :     0.025762
      dx2y2   :     0.021943
      dxy     :     0.019513
 73 O s       :     3.142799  s :     3.142799
      pz      :     1.427211  p :     4.343260
      px      :     1.487731
      py      :     1.428317
      dz2     :     0.021702  d :     0.104387
      dxz     :     0.027206
      dyz     :     0.018634
      dx2y2   :     0.010846
      dxy     :     0.025999
      f0      :     0.002106  f :     0.023644
      f+1     :     0.004129
      f-1     :     0.005595
      f+2     :     0.003905
      f-2     :     0.002490
      f+3     :     0.002446
      f-3     :     0.002972
 74 H s       :     0.610484  s :     0.610484
      pz      :     0.158526  p :     0.366026
      px      :     0.102763
      py      :     0.104737
      dz2     :     0.034308  d :     0.099071
      dxz     :     0.024066
      dyz     :     0.023524
      dx2y2   :     0.007212
      dxy     :     0.009961
 75 H s       :     0.629264  s :     0.629264
      pz      :     0.111741  p :     0.420788
      px      :     0.165307
      py      :     0.143740
      dz2     :     0.008644  d :     0.116616
      dxz     :     0.018827
      dyz     :     0.020301
      dx2y2   :     0.042819
      dxy     :     0.026024
 76 O s       :     3.191087  s :     3.191087
      pz      :     1.551325  p :     4.524026
      px      :     1.542453
      py      :     1.430247
      dz2     :     0.012161  d :     0.079507
      dxz     :     0.006128
      dyz     :     0.028894
      dx2y2   :     0.008401
      dxy     :     0.023924
      f0      :     0.000365  f :     0.017192
      f+1     :     0.002360
      f-1     :     0.004224
      f+2     :     0.001909
      f-2     :     0.002790
      f+3     :     0.001495
      f-3     :     0.004049
 77 H s       :     0.621595  s :     0.621595
      pz      :     0.100528  p :     0.380514
      px      :     0.158412
      py      :     0.121574
      dz2     :     0.008572  d :     0.101029
      dxz     :     0.018378
      dyz     :     0.014512
      dx2y2   :     0.034705
      dxy     :     0.024861
 78 H s       :     0.602952  s :     0.602952
      pz      :     0.206435  p :     0.526188
      px      :     0.120920
      py      :     0.198833
      dz2     :     0.032650  d :     0.106974
      dxz     :     0.018695
      dyz     :     0.024015
      dx2y2   :     0.013993
      dxy     :     0.017621
 79 O s       :     3.180779  s :     3.180779
      pz      :     1.588722  p :     4.457158
      px      :     1.515867
      py      :     1.352570
      dz2     :     0.007369  d :     0.076811
      dxz     :     0.018578
      dyz     :     0.012425
      dx2y2   :     0.024405
      dxy     :     0.014034
      f0      :     0.001637  f :     0.017132
      f+1     :     0.000927
      f-1     :     0.000949
      f+2     :     0.004163
      f-2     :     0.003138
      f+3     :     0.001131
      f-3     :     0.005187
 80 H s       :     0.609143  s :     0.609143
      pz      :     0.146636  p :     0.434711
      px      :     0.181295
      py      :     0.106780
      dz2     :     0.020252  d :     0.101038
      dxz     :     0.024374
      dyz     :     0.011676
      dx2y2   :     0.026313
      dxy     :     0.018423
 81 H s       :     0.620309  s :     0.620309
      pz      :     0.124963  p :     0.400880
      px      :     0.108195
      py      :     0.167722
      dz2     :     0.011427  d :     0.106547
      dxz     :     0.001797
      dyz     :     0.036457
      dx2y2   :     0.022948
      dxy     :     0.033917
 82 O s       :     3.181253  s :     3.181253
      pz      :     1.610765  p :     4.477630
      px      :     1.280766
      py      :     1.586100
      dz2     :     0.007529  d :     0.063177
      dxz     :     0.016574
      dyz     :     0.002271
      dx2y2   :     0.011257
      dxy     :     0.025545
      f0      :     0.001264  f :     0.014981
      f+1     :     0.001178
      f-1     :     0.000900
      f+2     :     0.001857
      f-2     :     0.004105
      f+3     :     0.000676
      f-3     :     0.005000
 83 H s       :     0.646937  s :     0.646937
      pz      :     0.124625  p :     0.413593
      px      :     0.139080
      py      :     0.149889
      dz2     :     0.009697  d :     0.108066
      dxz     :     0.027605
      dyz     :     0.010844
      dx2y2   :     0.030931
      dxy     :     0.028990
 84 H s       :     0.629344  s :     0.629344
      pz      :     0.133601  p :     0.373357
      px      :     0.119724
      py      :     0.120031
      dz2     :     0.019745  d :     0.098095
      dxz     :     0.024600
      dyz     :     0.010690
      dx2y2   :     0.018553
      dxy     :     0.024506
 85 O s       :     3.185437  s :     3.185437
      pz      :     1.485501  p :     4.423942
      px      :     1.396680
      py      :     1.541761
      dz2     :     0.022744  d :     0.075759
      dxz     :     0.006813
      dyz     :     0.013674
      dx2y2   :     0.019497
      dxy     :     0.013032
      f0      :     0.001535  f :     0.016107
      f+1     :     0.003799
      f-1     :     0.004054
      f+2     :     0.001532
      f-2     :     0.000725
      f+3     :     0.001852
      f-3     :     0.002611
 86 H s       :     0.640189  s :     0.640189
      pz      :     0.173218  p :     0.391959
      px      :     0.091300
      py      :     0.127442
      dz2     :     0.035179  d :     0.103118
      dxz     :     0.021400
      dyz     :     0.027508
      dx2y2   :     0.010885
      dxy     :     0.008145
 87 H s       :     0.627464  s :     0.627464
      pz      :     0.096056  p :     0.378866
      px      :     0.168742
      py      :     0.114069
      dz2     :     0.008119  d :     0.100118
      dxz     :     0.027210
      dyz     :     0.004260
      dx2y2   :     0.030433
      dxy     :     0.030096
 88 O s       :     3.201207  s :     3.201207
      pz      :     1.557449  p :     4.509040
      px      :     1.554889
      py      :     1.396701
      dz2     :     0.012938  d :     0.079614
      dxz     :     0.003699
      dyz     :     0.023750
      dx2y2   :     0.009054
      dxy     :     0.030173
      f0      :     0.000264  f :     0.017360
      f+1     :     0.002219
      f-1     :     0.003689
      f+2     :     0.002179
      f-2     :     0.003139
      f+3     :     0.001855
      f-3     :     0.004016
 89 H s       :     0.627022  s :     0.627022
      pz      :     0.146031  p :     0.376257
      px      :     0.109009
      py      :     0.121217
      dz2     :     0.027566  d :     0.097022
      dxz     :     0.015364
      dyz     :     0.022843
      dx2y2   :     0.013250
      dxy     :     0.018000
 90 H s       :     0.598080  s :     0.598080
      pz      :     0.104891  p :     0.452532
      px      :     0.202768
      py      :     0.144873
      dz2     :     0.008353  d :     0.101472
      dxz     :     0.018502
      dyz     :     0.015304
      dx2y2   :     0.034576
      dxy     :     0.024737
 91 O s       :     3.222755  s :     3.222755
      pz      :     1.480229  p :     4.521633
      px      :     1.606237
      py      :     1.435167
      dz2     :     0.012008  d :     0.082337
      dxz     :     0.024680
      dyz     :     0.011851
      dx2y2   :     0.022841
      dxy     :     0.010957
      f0      :     0.000934  f :     0.018327
      f+1     :     0.004448
      f-1     :     0.002441
      f+2     :     0.002403
      f-2     :     0.002268
      f+3     :     0.004227
      f-3     :     0.001607
 92 H s       :     0.603581  s :     0.603581
      pz      :     0.148742  p :     0.392556
      px      :     0.163393
      py      :     0.080420
      dz2     :     0.028697  d :     0.091330
      dxz     :     0.023949
      dyz     :     0.016087
      dx2y2   :     0.012205
      dxy     :     0.010392
 93 H s       :     0.626196  s :     0.626196
      pz      :     0.099386  p :     0.411468
      px      :     0.123329
      py      :     0.188753
      dz2     :     0.011724  d :     0.102711
      dxz     :     0.005234
      dyz     :     0.026530
      dx2y2   :     0.027884
      dxy     :     0.031339
 94 O s       :     3.184332  s :     3.184332
      pz      :     1.538129  p :     4.429499
      px      :     1.340106
      py      :     1.551264
      dz2     :     0.014400  d :     0.074761
      dxz     :     0.018889
      dyz     :     0.006083
      dx2y2   :     0.006922
      dxy     :     0.028468
      f0      :     0.000590  f :     0.017084
      f+1     :     0.003630
      f-1     :     0.002030
      f+2     :     0.001066
      f-2     :     0.004253
      f+3     :     0.001332
      f-3     :     0.004182
 95 H s       :     0.628452  s :     0.628452
      pz      :     0.150823  p :     0.388315
      px      :     0.113732
      py      :     0.123760
      dz2     :     0.029934  d :     0.104869
      dxz     :     0.021758
      dyz     :     0.018288
      dx2y2   :     0.015563
      dxy     :     0.019326
 96 H s       :     0.614681  s :     0.614681
      pz      :     0.099922  p :     0.369285
      px      :     0.131781
      py      :     0.137581
      dz2     :     0.008218  d :     0.098482
      dxz     :     0.022229
      dyz     :     0.010500
      dx2y2   :     0.030435
      dxy     :     0.027100
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
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108 Q 
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118 Q 
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327 Q 
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341 Q 
342 Q 
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355 Q 
356 Q 
357 Q 
358 Q 
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360 Q 
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366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
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375 Q 
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385 Q 
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398 Q 
399 Q 
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432 Q 
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434 Q 
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478 Q 
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487 Q 
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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 
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622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 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      6.3469     6.0000    -0.3469     3.8093     3.8093    -0.0000
  1 H      0.7563     1.0000     0.2437     0.9265     0.9265    -0.0000
  2 H      0.7718     1.0000     0.2282     0.9520     0.9520    -0.0000
  3 C      6.2329     6.0000    -0.2329     3.4885     3.4885     0.0000
  4 H      0.7975     1.0000     0.2025     0.9594     0.9594     0.0000
  5 H      0.8827     1.0000     0.1173     1.0180     1.0180    -0.0000
  6 C      6.3909     6.0000    -0.3909     3.6998     3.6998     0.0000
  7 H      0.8387     1.0000     0.1613     1.0240     1.0240     0.0000
  8 H      0.8608     1.0000     0.1392     1.0126     1.0126     0.0000
  9 C      5.9823     6.0000     0.0177     3.2624     3.2624     0.0000
 10 H      0.7735     1.0000     0.2265     0.9078     0.9078     0.0000
 11 H      0.7890     1.0000     0.2110     0.9343     0.9343    -0.0000
 12 O      8.6649     8.0000    -0.6649     2.0035     2.0035     0.0000
 13 H      0.7232     1.0000     0.2768     0.9250     0.9250    -0.0000
 14 O      8.4117     8.0000    -0.4117     1.7985     1.7985    -0.0000
 15 H      0.8416     1.0000     0.1584     1.0571     1.0571    -0.0000
 16 O      8.4117     8.0000    -0.4117     1.9816     1.9816     0.0000
 17 H      0.8045     1.0000     0.1955     1.0208     1.0208     0.0000
 18 H      0.7700     1.0000     0.2300     1.0120     1.0120     0.0000
 19 O      8.5997     8.0000    -0.5997     2.0519     2.0519    -0.0000
 20 H      0.7235     1.0000     0.2765     0.9383     0.9383    -0.0000
 21 H      0.6860     1.0000     0.3140     0.9163     0.9163    -0.0000
 22 O      8.5628     8.0000    -0.5628     1.9658     1.9658     0.0000
 23 H      0.6727     1.0000     0.3273     0.8611     0.8611     0.0000
 24 H      0.7872     1.0000     0.2128     1.0155     1.0155    -0.0000
 25 O      8.6318     8.0000    -0.6318     2.0063     2.0063    -0.0000
 26 H      0.7174     1.0000     0.2826     0.9737     0.9737    -0.0000
 27 H      0.6604     1.0000     0.3396     0.9307     0.9307    -0.0000
 28 O      8.5988     8.0000    -0.5988     1.9587     1.9587     0.0000
 29 H      0.7340     1.0000     0.2660     0.9331     0.9331    -0.0000
 30 H      0.6959     1.0000     0.3041     0.9291     0.9291    -0.0000
 31 O      8.5970     8.0000    -0.5970     1.8945     1.8945    -0.0000
 32 H      0.6773     1.0000     0.3227     0.9618     0.9618     0.0000
 33 H      0.7220     1.0000     0.2780     0.9532     0.9532    -0.0000
 34 O      8.5317     8.0000    -0.5317     1.9404     1.9404    -0.0000
 35 H      0.7064     1.0000     0.2936     0.9528     0.9528     0.0000
 36 H      0.7219     1.0000     0.2781     0.9510     0.9510    -0.0000
 37 O      8.7134     8.0000    -0.7134     1.7325     1.7325     0.0000
 38 H      0.6645     1.0000     0.3355     0.9447     0.9447     0.0000
 39 H      0.6403     1.0000     0.3597     0.9034     0.9034    -0.0000
 40 O      8.5783     8.0000    -0.5783     1.9252     1.9252    -0.0000
 41 H      0.7157     1.0000     0.2843     0.9656     0.9656    -0.0000
 42 H      0.6748     1.0000     0.3252     0.9355     0.9355    -0.0000
 43 O      8.5592     8.0000    -0.5592     1.8929     1.8929    -0.0000
 44 H      0.7400     1.0000     0.2600     0.9830     0.9830    -0.0000
 45 H      0.7049     1.0000     0.2951     0.9909     0.9909    -0.0000
 46 O      8.5955     8.0000    -0.5955     1.9158     1.9158     0.0000
 47 H      0.7340     1.0000     0.2660     0.9806     0.9806     0.0000
 48 H      0.7330     1.0000     0.2670     0.9805     0.9805     0.0000
 49 O      8.5465     8.0000    -0.5465     1.9503     1.9503     0.0000
 50 H      0.7212     1.0000     0.2788     0.9542     0.9542     0.0000
 51 H      0.7354     1.0000     0.2646     1.0298     1.0298     0.0000
 52 O      8.5842     8.0000    -0.5842     1.9049     1.9049    -0.0000
 53 H      0.7129     1.0000     0.2871     0.9524     0.9524     0.0000
 54 H      0.6986     1.0000     0.3014     0.9374     0.9374     0.0000
 55 O      8.5896     8.0000    -0.5896     1.9365     1.9365     0.0000
 56 H      0.7180     1.0000     0.2820     0.9559     0.9559     0.0000
 57 H      0.6561     1.0000     0.3439     0.9001     0.9001     0.0000
 58 O      8.5694     8.0000    -0.5694     1.9291     1.9291     0.0000
 59 H      0.7416     1.0000     0.2584     1.0446     1.0446    -0.0000
 60 H      0.6898     1.0000     0.3102     0.9266     0.9266     0.0000
 61 O      8.5925     8.0000    -0.5925     1.9714     1.9714    -0.0000
 62 H      0.7174     1.0000     0.2826     0.9552     0.9552     0.0000
 63 H      0.7082     1.0000     0.2918     0.9419     0.9419    -0.0000
 64 O      8.4441     8.0000    -0.4441     1.9521     1.9521    -0.0000
 65 H      0.8327     1.0000     0.1673     1.0133     1.0133     0.0000
 66 H      0.6687     1.0000     0.3313     0.9415     0.9415    -0.0000
 67 O      8.4829     8.0000    -0.4829     1.9442     1.9442    -0.0000
 68 H      0.7952     1.0000     0.2048     1.0233     1.0233    -0.0000
 69 H      0.6858     1.0000     0.3142     0.9376     0.9376    -0.0000
 70 O      8.4987     8.0000    -0.4987     1.8903     1.8903     0.0000
 71 H      0.7760     1.0000     0.2240     0.9666     0.9666     0.0000
 72 H      0.7312     1.0000     0.2688     0.9723     0.9723     0.0000
 73 O      8.4600     8.0000    -0.4600     1.9539     1.9539    -0.0000
 74 H      0.7414     1.0000     0.2586     0.9556     0.9556     0.0000
 75 H      0.7479     1.0000     0.2521     0.9584     0.9584    -0.0000
 76 O      8.6619     8.0000    -0.6619     1.8335     1.8335     0.0000
 77 H      0.6792     1.0000     0.3208     0.9456     0.9456     0.0000
 78 H      0.6995     1.0000     0.3005     1.0133     1.0133     0.0000
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604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0209 B(  0-C ,  2-H ) :   0.9905 B(  0-C ,  3-C ) :   0.7790 
B(  0-C , 14-O ) :   0.8085 B(  3-C ,  4-H ) :   1.0387 B(  3-C ,  5-H ) :   1.0194 
B(  3-C ,  6-C ) :   0.8301 B(  6-C ,  7-H ) :   1.0292 B(  6-C ,  8-H ) :   1.0459 
B(  6-C ,  9-C ) :   0.6190 B(  9-C , 10-H ) :   0.9514 B(  9-C , 11-H ) :   1.0404 
B(  9-C , 12-O ) :   0.8329 B( 12-O , 13-H ) :   0.9808 B( 12-O , 28-O ) :   0.1468 
B( 14-O , 15-H ) :   0.9533 B( 16-O , 17-H ) :   0.9944 B( 16-O , 18-H ) :   0.9449 
B( 19-O , 20-H ) :   0.9584 B( 19-O , 21-H ) :   0.8748 B( 19-O , 40-O ) :   0.1101 
B( 22-O , 23-H ) :   0.8499 B( 22-O , 24-H ) :   0.9415 B( 22-O , 78-H ) :   0.1175 
B( 25-O , 26-H ) :   0.9356 B( 25-O , 27-H ) :   0.8881 B( 28-O , 29-H ) :   0.9314 
B( 28-O , 30-H ) :   0.8877 B( 31-O , 32-H ) :   0.8806 B( 31-O , 33-H ) :   0.9147 
B( 34-O , 35-H ) :   0.9172 B( 34-O , 36-H ) :   0.9408 B( 37-O , 38-H ) :   0.9301 
B( 37-O , 39-H ) :   0.8109 B( 40-O , 41-H ) :   0.9514 B( 40-O , 42-H ) :   0.9219 
B( 43-O , 44-H ) :   0.9671 B( 43-O , 45-H ) :   0.8843 B( 46-O , 47-H ) :   0.9208 
B( 46-O , 48-H ) :   0.9311 B( 49-O , 50-H ) :   0.9452 B( 49-O , 51-H ) :   0.9304 
B( 52-O , 53-H ) :   0.9418 B( 52-O , 54-H ) :   0.9247 B( 55-O , 56-H ) :   0.9375 
B( 55-O , 57-H ) :   0.9061 B( 58-O , 59-H ) :   0.9986 B( 58-O , 60-H ) :   0.9166 
B( 61-O , 62-H ) :   0.9204 B( 61-O , 63-H ) :   0.9391 B( 64-O , 65-H ) :   0.9956 
B( 64-O , 66-H ) :   0.8737 B( 67-O , 68-H ) :   1.0015 B( 67-O , 69-H ) :   0.9227 
B( 70-O , 71-H ) :   0.9330 B( 70-O , 72-H ) :   0.9541 B( 73-O , 74-H ) :   0.9267 
B( 73-O , 75-H ) :   0.9531 B( 76-O , 77-H ) :   0.9415 B( 76-O , 78-H ) :   0.8910 
B( 79-O , 80-H ) :   0.9177 B( 79-O , 81-H ) :   0.9190 B( 82-O , 83-H ) :   0.9906 
B( 82-O , 84-H ) :   0.9611 B( 85-O , 86-H ) :   0.9596 B( 85-O , 87-H ) :   0.9413 
B( 88-O , 89-H ) :   0.9622 B( 88-O , 90-H ) :   0.8825 B( 91-O , 92-H ) :   0.9390 
B( 91-O , 93-H ) :   0.9199 B( 94-O , 95-H ) :   0.9627 B( 94-O , 96-H ) :   0.9332 


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

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

Total SCF time: 0 days 0 hours 9 min 34 sec 

Total time                  ....     574.970 sec
Sum of individual times     ....     559.415 sec  ( 97.3%)

Fock matrix formation       ....     500.860 sec  ( 87.1%)
  Split-RI-J                ....      41.224 sec  (  8.2% of F)
  Chain of spheres X        ....     421.121 sec  ( 84.1% of F)
  XC integration            ....      31.124 sec  (  6.2% of F)
    Basis function eval.    ....       5.852 sec  ( 18.8% of XC)
    Density eval.           ....      13.555 sec  ( 43.6% of XC)
    XC-Functional eval.     ....       0.284 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.352 sec  ( 26.8% of XC)
Diagonalization             ....       8.900 sec  (  1.5%)
Density matrix formation    ....       1.755 sec  (  0.3%)
Population analysis         ....       2.794 sec  (  0.5%)
Initial guess               ....       4.795 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.625 sec  (  1.7%)
SOSCF solution              ....      10.619 sec  (  1.8%)
Grid generation             ....      20.066 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 968.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2546.108298984221
-------------------------   --------------------



           ************************************************************
           *        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                  ...  634
Basis set dimensions             ... 2414
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.2 sec)
RI-J gradient            (SHARK) ... done (  9.1 sec)
COSX-gradient                    ... done (106.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1611 FIXED CARTESIAN COORDINATES
   1   C   :   -0.005531891    0.022994065    0.015218958
   2   H   :    0.001463782    0.002421832    0.017424815
   3   H   :   -0.013107908    0.007753323   -0.003169575
   4   C   :    0.021016868    0.013461470   -0.044364115
   5   H   :    0.010993218   -0.012475147    0.005037421
   6   H   :   -0.002004132   -0.022706900    0.006221938
   7   C   :   -0.042765468   -0.028967912   -0.012809290
   8   H   :   -0.005110576    0.011785344   -0.005755267
   9   H   :    0.007302499    0.012445734    0.000220353
  10   C   :    0.025090031    0.013178271    0.060355041
  11   H   :    0.008022382   -0.017516537   -0.013442362
  12   H   :    0.010651004    0.007821218   -0.014177771
  13   O   :   -0.023416569   -0.006079885   -0.018540475
  14   H   :    0.011529777   -0.001087090    0.018401459
  15   O   :   -0.012200496   -0.007707633   -0.019328696
  16   H   :    0.005698172    0.010541943    0.005251840
  17   O   :   -0.016080033   -0.015753559    0.005100439
  18   H   :    0.013043272    0.007313308   -0.004504270
  19   H   :    0.006611663    0.005727129    0.005763608
  20   O   :   -0.009849554   -0.013039667    0.001249375
  21   H   :    0.011693350    0.007406029   -0.001375864
  22   H   :    0.007086213    0.001389030    0.000920055
  23   O   :    0.006638945    0.014457695    0.040122427
  24   H   :   -0.006991339   -0.004273934   -0.000298588
  25   H   :    0.001377732   -0.004304028   -0.030597122
  26   O   :    0.018047284   -0.003067969    0.013822079
  27   H   :   -0.006477983    0.002101845   -0.024939680
  28   H   :   -0.010481337   -0.001501267    0.018411040
  29   O   :    0.013428974    0.016932163   -0.006311427
  30   H   :   -0.016761457   -0.007410762    0.013757631
  31   H   :    0.002718159   -0.010966588   -0.006126885
  32   O   :    0.017416253    0.008191731   -0.029748224
  33   H   :    0.010105707   -0.001178264    0.018780906
  34   H   :   -0.019762752   -0.019624579    0.006724339
  35   O   :    0.040884181   -0.018486451    0.011077431
  36   H   :   -0.025121535    0.016053480   -0.021680881
  37   H   :   -0.001724948   -0.002346889    0.006660649
  38   O   :    0.018279273   -0.019025630   -0.012654435
  39   H   :   -0.000082928    0.010163144    0.008671215
  40   H   :   -0.016652977    0.000720164   -0.002637062
  41   O   :   -0.017475896    0.012803984    0.020142150
  42   H   :    0.000631064   -0.001897385   -0.020742473
  43   H   :    0.024195926   -0.002802438   -0.005794464
  44   O   :   -0.004645920   -0.004254758    0.027192500
  45   H   :    0.000013159   -0.004364714   -0.014802350
  46   H   :   -0.000492392   -0.000157275   -0.005156950
  47   O   :   -0.006154493    0.013277950    0.002738125
  48   H   :    0.015006389    0.008197383   -0.008131006
  49   H   :   -0.016767428   -0.003393628    0.011655091
  50   O   :    0.000547778    0.000479916    0.007553387
  51   H   :   -0.015194748    0.008372333   -0.006891299
  52   H   :    0.009645967   -0.007105268    0.002330716
  53   O   :   -0.023564916    0.015236741    0.007120930
  54   H   :    0.026838436   -0.025463849    0.000844424
  55   H   :   -0.000045525    0.004021773   -0.010421474
  56   O   :   -0.000517057    0.009913479   -0.015712182
  57   H   :    0.000897060    0.007652593    0.011706711
  58   H   :   -0.004639450    0.005099230    0.006367348
  59   O   :   -0.013581895   -0.026784734   -0.055165307
  60   H   :    0.014111723    0.021556775    0.031731194
  61   H   :    0.001845160   -0.000689567    0.010526131
  62   O   :    0.022025130   -0.019900723   -0.020448146
  63   H   :   -0.011760245    0.007916108    0.015097285
  64   H   :   -0.004081355    0.013214326   -0.010482004
  65   O   :    0.044926586   -0.042637297   -0.008163558
  66   H   :   -0.039222551   -0.003424749   -0.009112884
  67   H   :   -0.017376753    0.039095932    0.007928747
  68   O   :    0.012353552   -0.010589064    0.009361206
  69   H   :   -0.008620698   -0.000787497    0.001028186
  70   H   :   -0.001205400    0.005453938    0.003260432
  71   O   :   -0.007936615    0.013432108   -0.019056253
  72   H   :    0.007354009   -0.008851631    0.010998584
  73   H   :    0.001657783    0.006893752   -0.002539736
  74   O   :   -0.027849675    0.041399365   -0.013121733
  75   H   :   -0.008467821    0.007154198   -0.001344790
  76   H   :    0.050731645   -0.054284766    0.005043554
  77   O   :   -0.024947887   -0.024931039    0.022152335
  78   H   :    0.012030099   -0.015367705    0.005487938
  79   H   :    0.007806113    0.024642801   -0.013552538
  80   O   :    0.008828554   -0.012647398   -0.010774451
  81   H   :   -0.007354156   -0.009357410    0.004402409
  82   H   :    0.001567699    0.045170290    0.007947649
  83   O   :    0.026071973   -0.031000881    0.015061091
  84   H   :   -0.018463423    0.021168427   -0.009571521
  85   H   :   -0.004453400    0.007191704   -0.001160882
  86   O   :   -0.007913516    0.010657789    0.012529156
  87   H   :    0.002809545   -0.008160364   -0.014584427
  88   H   :    0.011834962   -0.003711209   -0.003697243
  89   O   :    0.024650345   -0.020562506    0.007221075
  90   H   :    0.002388314    0.005602465   -0.008592438
  91   H   :   -0.016291076    0.013838517   -0.002320307
  92   O   :    0.001352386    0.024260411   -0.022858234
  93   H   :   -0.014298209   -0.009157400    0.024253508
  94   H   :   -0.002532002   -0.011352325    0.005384923
  95   O   :    0.014915239    0.013016466   -0.015915918
  96   H   :   -0.015706794   -0.012528577    0.014557141
  97   H   :    0.004870965   -0.008610312    0.001580129
  98   Q   :    0.131731341   -0.139439037    0.175465631
  99   Q   :   -0.067055410   -0.068094045   -0.284240260
 100   Q   :   -0.058205219    0.211075598    0.099484667
 101   Q   :    0.022409680   -0.278366994    0.036373286
 102   Q   :    0.175909895    0.163320672   -0.178941214
 103   Q   :   -0.204047809    0.109917757    0.151184524
 104   Q   :    0.007186896   -0.021851376   -0.290717082
 105   Q   :   -0.093614509    0.213612959    0.144648159
 106   Q   :    0.079975726   -0.200719736    0.140494894
 107   Q   :   -0.000424605    0.141059271   -0.231031933
 108   Q   :    0.155215450   -0.241430009    0.067000499
 109   Q   :   -0.153349855    0.104844173    0.155538465
 110   Q   :   -0.166402638   -0.062146539   -0.198889983
 111   Q   :    0.056881767   -0.118782781    0.252020161
 112   Q   :    0.116300174    0.171456935   -0.045532372
 113   Q   :    0.067571572    0.298327575   -0.003620710
 114   Q   :   -0.233761346   -0.098176840    0.159774331
 115   Q   :    0.169160101   -0.181718742   -0.164363302
 116   Q   :   -0.230794610   -0.059015697    0.123131016
 117   Q   :    0.103025632   -0.154931540   -0.247856600
 118   Q   :    0.123109497    0.209244227    0.114760449
 119   Q   :   -0.267615640    0.058993746    0.038007051
 120   Q   :    0.246320385    0.164801119   -0.023731135
 121   Q   :    0.017358598   -0.215119301   -0.013608625
 122   Q   :    0.112854916    0.179343371    0.152900094
 123   Q   :   -0.168855623    0.075753420   -0.227939082
 124   Q   :    0.059965324   -0.267961065    0.075982625
 125   Q   :   -0.096439022    0.172543800    0.187190467
 126   Q   :   -0.026252937   -0.270022331   -0.008671168
 127   Q   :    0.125339773    0.104200399   -0.179943933
 128   Q   :   -0.157962724    0.176932305   -0.152941832
 129   Q   :   -0.099449885   -0.254418473    0.097715250
 130   Q   :    0.264390434    0.076150700    0.058736696
 131   Q   :   -0.268503802    0.065970585   -0.045134256
 132   Q   :    0.126216014   -0.026404413    0.214199811
 133   Q   :    0.131642610   -0.041405174   -0.172843288
 134   Q   :   -0.010524537    0.184058317   -0.223468012
 135   Q   :   -0.029979286   -0.289443292   -0.039561428
 136   Q   :    0.047877262    0.114315637    0.261011068
 137   Q   :   -0.168833765   -0.148748285    0.235243039
 138   Q   :   -0.154885179    0.042449762   -0.281268022
 139   Q   :    0.316202312    0.096114924    0.042494588
 140   Q   :   -0.043862088    0.186031288   -0.208504149
 141   Q   :    0.256267217   -0.137727695    0.045898048
 142   Q   :   -0.222250654   -0.054055815    0.165268452
 143   Q   :   -0.102907563    0.209705667   -0.107848773
 144   Q   :    0.253104692   -0.080664524    0.052954091
 145   Q   :   -0.146465695   -0.127118202    0.048449492
 146   Q   :   -0.270839672    0.100399018   -0.039962933
 147   Q   :    0.149969702    0.097623271    0.228120020
 148   Q   :    0.124240634   -0.203184428   -0.199997910
 149   Q   :   -0.012200764    0.050373044    0.252875890
 150   Q   :   -0.229206182    0.052928321   -0.171222350
 151   Q   :    0.234761487   -0.102677127   -0.081822953
 152   Q   :   -0.056952473    0.173689561    0.215848889
 153   Q   :    0.221064309   -0.138372045   -0.070282223
 154   Q   :   -0.149056973   -0.031476971   -0.141749516
 155   Q   :   -0.019478729    0.186293886    0.246719183
 156   Q   :    0.129403047    0.106362896   -0.288177494
 157   Q   :   -0.111397619   -0.301953500    0.044140677
 158   Q   :   -0.052759948   -0.303094289    0.051600631
 159   Q   :    0.038165413    0.110268369   -0.248278722
 160   Q   :    0.001256242    0.193910345    0.194195802
 161   Q   :    0.154126055    0.141668681    0.138073250
 162   Q   :   -0.270478642   -0.031085767    0.019190499
 163   Q   :    0.121096246   -0.125126594   -0.158212396
 164   Q   :    0.039173365    0.210494542   -0.230351827
 165   Q   :    0.108528544    0.034609226    0.263869936
 166   Q   :   -0.163223221   -0.239772153   -0.041257940
 167   Q   :    0.231679258    0.076979850    0.133554438
 168   Q   :   -0.043064480   -0.264116917   -0.152383598
 169   Q   :   -0.190595342    0.183188220    0.017510658
 170   Q   :   -0.202106405    0.126396598   -0.137489789
 171   Q   :    0.239023016   -0.136628101   -0.076792373
 172   Q   :   -0.041512966    0.015215393    0.208858294
 173   Q   :   -0.022153662    0.187441826   -0.198593466
 174   Q   :   -0.230011060   -0.211691630   -0.002724527
 175   Q   :    0.244571588    0.015859725    0.213756672
 176   Q   :   -0.260931662   -0.105069989    0.006166192
 177   Q   :    0.036987290    0.273931294   -0.022697681
 178   Q   :    0.223450618   -0.162347387    0.011720997
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 458   Q   :    0.209518855   -0.110737667    0.176907383
 459   Q   :   -0.015726825    0.008141943   -0.291899785
 460   Q   :   -0.192457538    0.102424706    0.108999381
 461   Q   :   -0.107536429    0.284559000   -0.000316209
 462   Q   :   -0.126602918   -0.194234923    0.133257540
 463   Q   :    0.237714658   -0.088118704   -0.134563971
 464   Q   :    0.207361595   -0.148843425    0.122781909
 465   Q   :   -0.096095134   -0.036758639   -0.259064774
 466   Q   :   -0.112286224    0.192611420    0.136025677
 467   Q   :    0.217614900    0.187459090   -0.055717269
 468   Q   :   -0.247772674    0.023117873   -0.047887661
 469   Q   :    0.044091457   -0.214317022    0.106530590
 470   Q   :   -0.006311303   -0.197072021    0.220478138
 471   Q   :   -0.196111044    0.182290485   -0.075536275
 472   Q   :    0.201835919    0.022895711   -0.142496856
 473   Q   :    0.157719860   -0.129581541   -0.231428783
 474   Q   :   -0.275068436   -0.091817353    0.090282672
 475   Q   :    0.114645781    0.223595126    0.135138168
 476   Q   :    0.236320986   -0.030242057   -0.128048099
 477   Q   :   -0.197936159   -0.161912939    0.081313549
 478   Q   :   -0.041916324    0.186048953    0.062697470
 479   Q   :    0.281555127   -0.083579170   -0.067514277
 480   Q   :   -0.151615972   -0.044721178    0.267363498
 481   Q   :   -0.132601238    0.128652800   -0.197641834
 482   Q   :   -0.202274786   -0.007716544   -0.199824441
 483   Q   :   -0.088770870    0.040837001    0.268708341
 484   Q   :    0.284255582   -0.039513394   -0.064311925
 485   Q   :    0.072654363    0.218942086   -0.095103942
 486   Q   :   -0.162721004   -0.191602147   -0.111872157
 487   Q   :    0.090580573   -0.025402929    0.221031902
 488   Q   :   -0.155902714   -0.229992432   -0.060221213
 489   Q   :    0.262884173   -0.024481000    0.059214476
 490   Q   :   -0.113535516    0.250712396   -0.005778382
 491   Q   :   -0.236689787    0.092237975    0.132444376
 492   Q   :    0.125053143    0.121987368   -0.236448619
 493   Q   :    0.117533913   -0.211405214    0.104561288
 494   Q   :    0.245039245   -0.084330549    0.063714224
 495   Q   :   -0.152839427   -0.052441874   -0.205197333
 496   Q   :   -0.091095079    0.136394681    0.136303345
 497   Q   :    0.253800201   -0.139377893   -0.129825551
 498   Q   :   -0.282263920   -0.045829189   -0.132588845
 499   Q   :    0.018392710    0.184813953    0.263826848
 500   Q   :    0.271800241   -0.093451671    0.031239761
 501   Q   :   -0.115687176    0.142704014   -0.183625619
 502   Q   :   -0.150257503   -0.050357247    0.156935521
 503   Q   :    0.196565283    0.151720078   -0.015685326
 504   Q   :   -0.284385740    0.050897533    0.050055799
 505   Q   :    0.072876251   -0.200018235   -0.026056914
 506   Q   :    0.191618500    0.034839484    0.137965974
 507   Q   :   -0.214295440   -0.150334852    0.068395400
 508   Q   :    0.023764921    0.110733304   -0.215973664
 509   Q   :    0.256066657   -0.019585589    0.050094185
 510   Q   :   -0.145763502    0.073254082   -0.220122135
 511   Q   :   -0.123665373   -0.059074243    0.171836590
 512   Q   :   -0.090958866    0.217334730   -0.063042517
 513   Q   :   -0.125856594   -0.229221633    0.018085582
 514   Q   :    0.216991413    0.003763607    0.044361559
 515   Q   :    0.202009307   -0.105573021    0.177487669
 516   Q   :   -0.296253159   -0.012804708    0.097226893
 517   Q   :    0.089726275    0.118543648   -0.277108341
 518   Q   :   -0.251205922   -0.148075842   -0.070835725
 519   Q   :    0.030221902    0.146992810    0.252653972
 520   Q   :    0.216915555    0.002406515   -0.180516315
 521   Q   :    0.218576227    0.092241750    0.089185067
 522   Q   :   -0.144001428    0.097863469   -0.193490794
 523   Q   :   -0.080257341   -0.196641018    0.107397662
 524   Q   :   -0.034195452   -0.063031649   -0.247348276
 525   Q   :   -0.039894993    0.271298932    0.126075103
 526   Q   :    0.066803250   -0.212397056    0.133787394
 527   Q   :    0.034620986   -0.122088584   -0.281698789
 528   Q   :    0.021052839   -0.167904009    0.225515258
 529   Q   :   -0.052301745    0.287486967    0.036625066
 530   Q   :   -0.146323616   -0.236384507    0.081686766
 531   Q   :   -0.135391122    0.227967582   -0.153048027
 532   Q   :    0.274482391    0.009063427    0.066737715
 533   Q   :    0.148118289    0.190705129    0.138282342
 534   Q   :   -0.255967511   -0.109715133    0.087950635
 535   Q   :    0.107160270   -0.082575445   -0.229565555
 536   Q   :   -0.139161782   -0.164349205   -0.141513794
 537   Q   :    0.175910469   -0.025038849    0.190245423
 538   Q   :   -0.032342038    0.184508046   -0.033786569
 539   Q   :   -0.223008648    0.021329596    0.177577158
 540   Q   :   -0.027173586   -0.101668878   -0.272543457
 541   Q   :    0.234967886    0.083887213    0.097816349
 542   Q   :   -0.237063440   -0.067013493    0.163951289
 543   Q   :   -0.004027573    0.004675643   -0.249943710
 544   Q   :    0.239312400    0.058918122    0.097566066
 545   Q   :   -0.126111013    0.243257898   -0.118153306
 546   Q   :    0.131775680   -0.210013863   -0.168822743
 547   Q   :   -0.012822862   -0.034219289    0.279739077
 548   Q   :   -0.155999526   -0.176501799   -0.223316679
 549   Q   :    0.085190365   -0.082774246    0.261680253
 550   Q   :    0.064448757    0.264545549   -0.043884566
 551   Q   :   -0.219952583   -0.112927987   -0.013286272
 552   Q   :    0.163429468    0.017059376    0.237850190
 553   Q   :    0.058296344    0.097188276   -0.228285529
 554   Q   :   -0.066207675   -0.206414677   -0.168471334
 555   Q   :   -0.066378042    0.013690441    0.276701646
 556   Q   :    0.128040563    0.191033604   -0.110102861
 557   Q   :   -0.282737660    0.030766501   -0.068261180
 558   Q   :    0.119280125    0.067334735    0.231684528
 559   Q   :    0.155135303   -0.095249596   -0.177942649
 560   Q   :   -0.136053455    0.210549643   -0.149061169
 561   Q   :   -0.087680410   -0.076369257    0.265360801
 562   Q   :    0.231042862   -0.132917150   -0.122750816
 563   Q   :    0.247047489   -0.034239340   -0.145239913
 564   Q   :   -0.261878200   -0.102959910   -0.066845332
 565   Q   :    0.018985364    0.149127783    0.209261558
 566   Q   :    0.124765647   -0.066834916   -0.220195434
 567   Q   :    0.012088772    0.229480906    0.126873580
 568   Q   :   -0.128773739   -0.155188563    0.083300944
 569   Q   :    0.163864308   -0.152036793    0.172964291
 570   Q   :   -0.220184397    0.153213418    0.086360597
 571   Q   :    0.053659006   -0.003368126   -0.251589198
 572   Q   :   -0.224496540   -0.069008522   -0.106087849
 573   Q   :    0.076842280    0.287642452    0.055991264
 574   Q   :    0.157344304   -0.209934948    0.073372585
 575   Q   :   -0.272778473    0.026112816    0.141481796
 576   Q   :    0.269104755    0.013338199    0.141172241
 577   Q   :    0.011783133   -0.042240240   -0.276954339
 578   Q   :   -0.061853842    0.166728367    0.205648345
 579   Q   :   -0.091579962   -0.262932027   -0.052685810
 580   Q   :    0.148041061    0.088229830   -0.159198108
 581   Q   :   -0.250753451    0.147245873   -0.063748879
 582   Q   :    0.121892096   -0.178204086   -0.195057254
 583   Q   :    0.135335905    0.041801259    0.266022884
 584   Q   :   -0.075336497    0.278489437   -0.002123231
 585   Q   :    0.047782792   -0.185066496   -0.205607727
 586   Q   :    0.019907944   -0.094175334    0.220630562
 587   Q   :    0.122131481   -0.110607790   -0.217194557
 588   Q   :   -0.237774343    0.173102629   -0.023814644
 589   Q   :    0.121274504   -0.063637824    0.257903084
 590   Q   :    0.165219052    0.053476830   -0.219131996
 591   Q   :   -0.234127892   -0.185201969   -0.028319539
 592   Q   :    0.061445027    0.119162951    0.252047470
 593   Q   :    0.179575905   -0.110028229    0.210458730
 594   Q   :    0.091326831    0.114117793   -0.246932847
 595   Q   :   -0.270259298   -0.007337323    0.027110173
 596   Q   :   -0.197174897    0.108828041    0.124708443
 597   Q   :    0.023339519   -0.038704804   -0.238795932
 598   Q   :    0.180700255   -0.059395175    0.112105883
 599   Q   :   -0.167254215    0.233778720   -0.065288174
 600   Q   :    0.113599455   -0.046127807    0.292631142
 601   Q   :    0.060128452   -0.183573914   -0.230062472
 602   Q   :   -0.044099537    0.207792770    0.091530826
 603   Q   :    0.063679270   -0.244193833    0.118847420
 604   Q   :   -0.015192438    0.035697376   -0.210226694
 605   Q   :   -0.292587808    0.010324600   -0.029072716
 606   Q   :    0.175292767    0.147786705    0.182329402
 607   Q   :    0.114531600   -0.157175289   -0.151100494
 608   Q   :   -0.096953717    0.298978955    0.098560217
 609   Q   :   -0.019289646   -0.060207850   -0.277502950
 610   Q   :    0.114172963   -0.239776905    0.178136482
 611   Q   :    0.276473831    0.039870161    0.009441622
 612   Q   :   -0.145695646   -0.163179072   -0.197036502
 613   Q   :   -0.124708789    0.128106679    0.179062513
 614   Q   :   -0.150685378    0.182259076   -0.133081335
 615   Q   :   -0.058249468   -0.178250502    0.213449533
 616   Q   :    0.216207180   -0.009364193   -0.077895194
 617   Q   :    0.191443095    0.061251899   -0.203900504
 618   Q   :   -0.171675975   -0.187468631    0.005741803
 619   Q   :   -0.007000890    0.135710484    0.201030639
 620   Q   :   -0.163518304    0.175051043   -0.123257688
 621   Q   :    0.171834609    0.052691537    0.190918337
 622   Q   :    0.004571184   -0.233674355   -0.068264717
 623   Q   :    0.140908844    0.198884369   -0.046321636
 624   Q   :    0.040569222   -0.280103447    0.066616470
 625   Q   :   -0.176767776    0.070300894   -0.020220672
 626   Q   :   -0.021953294   -0.100431549    0.265069482
 627   Q   :   -0.094153023   -0.148409600   -0.236533302
 628   Q   :    0.123034277    0.255155220   -0.019481396
 629   Q   :    0.039970170    0.117014377   -0.234738863
 630   Q   :    0.029893324   -0.274066459    0.049746221
 631   Q   :   -0.069020206    0.147469063    0.187469075
 632   Q   :    0.266239243   -0.093631599   -0.051604636
 633   Q   :   -0.245408340   -0.065030316   -0.151799445
 634   Q   :   -0.027163760    0.162095921    0.193983099

Difference to translation invariance:
           :   -0.0002780142   -0.0011475567   -0.0002975381

Difference to rotation invariance:
           :    0.0119036991    0.0014901585   -0.0169855708

Norm of the cartesian gradient     ...    6.3626027000
RMS gradient                       ...    0.1458913520
MAX gradient                       ...    0.3470350472

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

Total SCF gradient time            ...      170.826 sec

One electron gradient       ....      22.224 sec  ( 13.0%)
RI-J Coulomb gradient       ....       9.113 sec  (  5.3%)
COSX gradient               ....     106.060 sec  ( 62.1%)
XC gradient                 ....      14.599 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 694.3 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                                         ... final037.orca.gbw
Electron density                                ... final037.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.927008, 21.746668 20.959563)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.85156       0.14868      -0.23379
Nuclear contribution   :    -15.91981       1.44373       0.33731
                        -----------------------------------------
Total Dipole Moment    :    -16.77137       1.59241       0.10352
                        -----------------------------------------
Magnitude (a.u.)       :     16.84711
Magnitude (Debye)      :     42.82196



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002533     0.001763     0.001587 
Rotational constants in MHz :    75.929260    52.859401    47.584165 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.086879   -10.118848    13.469469 
x,y,z [Debye]:     0.220828   -25.720068    34.236669 

 

Timings for individual modules:

Sum of individual times         ...      765.911 sec (=  12.765 min)
GTO integral calculation        ...       11.849 sec (=   0.197 min)   1.5 %
SCF iterations                  ...      579.045 sec (=   9.651 min)  75.6 %
SCF Gradient evaluation         ...      175.018 sec (=   2.917 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 53 seconds 628 msec
