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

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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 = final099.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  11.9  11.13  12.87  #1
| 28>   H  12.77  10.53  12.54  #2
| 29>   H  11.59  10.64  13.79  #3
| 30>   C  10.87  11.2  11.75  #4
| 31>   H  10.06  11.78  12.04  #5
| 32>   H  11.28  11.77  10.92  #6
| 33>   C  10.46  9.82  11.29  #7
| 34>   H  9.74  9.32  12.02  #8
| 35>   H  11.35  9.25  11.22  #9
| 36>   C  9.87  9.89  9.91  #10
| 37>   H  9.1  10.63  9.88  #11
| 38>   H  9.5  8.92  9.71  #12
| 39>   O  10.86  10.25  8.92  #13
| 40>   H  10.44  9.92  8.08  #14
| 41>   O  12.24  12.52  13.15  #15
| 42>   H  11.53  12.95  13.63  #16
| 43>   O  10.01  13.89  13.5  #17
| 44>   H  9.25  13.99  14.17  #18
| 45>   H  10.56  14.7  13.62  #19
| 46>   O  9.12  8.65  15.12  #20
| 47>   H  9.49  9.46  15.48  #21
| 48>   H  9.73  7.97  15.44  #22
| 49>   O  9.77  6.53  10.78  #23
| 50>   H  9.32  6.46  9.91  #24
| 51>   H  9.28  6.26  11.57  #25
| 52>   O  12.24  6.28  9.71  #26
| 53>   H  11.43  6.65  10.11  #27
| 54>   H  11.99  5.83  8.86  #28
| 55>   O  8  12.71  8.4  #29
| 56>   H  8.53  13.01  9.09  #30
| 57>   H  7.94  13.52  7.87  #31
| 58>   O  9.77  17.4  12.48  #32
| 59>   H  9.89  17.55  11.52  #33
| 60>   H  10.66  17.09  12.84  #34
| 61>   O  12.33  4.51  7.52  #35
| 62>   H  13.14  4.09  7.2  #36
| 63>   H  11.97  4.89  6.72  #37
| 64>   O  11.97  16.21  14.31  #38
| 65>   H  12.67  16.23  14.92  #39
| 66>   H  12.21  15.94  13.41  #40
| 67>   O  14.29  5.28  11.33  #41
| 68>   H  14.89  5.99  11.39  #42
| 69>   H  13.5  5.52  10.82  #43
| 70>   O  9.98  11.17  16.08  #44
| 71>   H  10.6  11.88  16.27  #45
| 72>   H  9.47  11.04  16.9  #46
| 73>   O  9.49  16.5  15.64  #47
| 74>   H  9.31  15.75  16.25  #48
| 75>   H  10.19  16.18  15.13  #49
| 76>   O  7.73  7.13  17.7  #50
| 77>   H  8.24  7.6  17.02  #51
| 78>   H  7.14  6.6  17.16  #52
| 79>   O  8.37  7.36  8.19  #53
| 80>   H  8.04  6.51  7.86  #54
| 81>   H  7.6  7.83  8.58  #55
| 82>   O  12.32  9.53  16.05  #56
| 83>   H  12.45  8.72  16.6  #57
| 84>   H  11.49  9.8  16.3  #58
| 85>   O  11.78  8.03  5.9  #59
| 86>   H  10.99  8.54  6.13  #60
| 87>   H  12.38  8.11  6.63  #61
| 88>   O  14.55  13.71  12.56  #62
| 89>   H  13.65  13.62  13  #63
| 90>   H  14.82  14.56  12.86  #64
| 91>   O  9.4  9.27  6.62  #65
| 92>   H  8.74  9.97  6.69  #66
| 93>   H  9.02  8.51  7.19  #67
| 94>   O  5.48  11.92  9.25  #68
| 95>   H  6.31  12.29  8.94  #69
| 96>   H  5.17  12.58  9.92  #70
| 97>   O  7.84  14.08  15.31  #71
| 98>   H  7.19  14.7  15  #72
| 99>   H  7.33  13.61  15.91  #73
|100>   O  15.25  9.51  12.06  #74
|101>   H  15.29  9.71  12.99  #75
|102>   H  15.35  10.35  11.54  #76
|103>   O  11.47  6.01  13.16  #77
|104>   H  11.2  6.12  12.2  #78
|105>   H  12.3  6.5  13.32  #79
|106>   O  10.41  15.19  9.08  #80
|107>   H  10.48  16.13  9.32  #81
|108>   H  9.71  14.84  9.62  #82
|109>   O  11.94  12.46  7.93  #83
|110>   H  12.51  12.93  8.54  #84
|111>   H  11.75  11.63  8.4  #85
|112>   O  6.37  6.84  11.53  #86
|113>   H  6.64  5.92  11.37  #87
|114>   H  7.13  7.27  12.03  #88
|115>   O  7.16  11.1  6.35  #89
|116>   H  6.78  11.28  5.52  #90
|117>   H  7.81  11.81  6.48  #91
|118>   O  13.56  9.54  9.39  #92
|119>   H  12.66  9.39  9.64  #93
|120>   H  14.09  9.22  10.12  #94
|121>   O  14.89  9.81  14.86  #95
|122>   H  15.52  10.43  15.24  #96
|123>   H  14.02  10.13  15.08  #97
|124>   O  11.01  3.03  9.7  #98
|125>   H  11.66  2.48  10.12  #99
|126>   H  11.34  3.66  9.01  #100
|127>   O  8.78  14.16  11  #101
|128>   H  8  14.77  11.18  #102
|129>   H  9.15  13.82  11.87  #103
|130>   O  7.98  8.61  12.81  #104
|131>   H  7.67  9.44  12.47  #105
|132>   H  8.24  8.65  13.74  #106
|133>   O  7.74  15.43  6.66  #107
|134>   H  8.75  15.55  6.45  #108
|135>   H  7.15  15.18  5.95  #109
|136>   O  10.3  6.36  15.74  #110
|137>   H  10.24  5.54  16.21  #111
|138>   H  10.69  6.27  14.85  #112
|139>   Q  0.6645  11.14$  14.76$  5.63$
|140>   Q  0.6645  10.81$  15.12$  7.11$
|141>   Q  -1.3290  10.75$  15.2$  6.23$
|142>   Q  0.6645  18.77$  10.93$  18.42$
|143>   Q  0.6645  19.88$  11.99$  18.05$
|144>   Q  -1.3290  19.54$  11.2$  18.13$
|145>   Q  0.6645  5.83$  1.58$  5.66$
|146>   Q  0.6645  6.72$  0.54$  6.07$
|147>   Q  -1.3290  6.57$  1.3$  5.83$
|148>   Q  0.6645  8.11$  3.86$  11.11$
|149>   Q  0.6645  7.29$  4.32$  9.84$
|150>   Q  -1.3290  7.53$  4.33$  10.66$
|151>   Q  0.6645  6.18$  9.95$  17.84$
|152>   Q  0.6645  7.43$  9.16$  18.2$
|153>   Q  -1.3290  6.88$  9.77$  18.3$
|154>   Q  0.6645  18.3$  6.29$  8.68$
|155>   Q  0.6645  17.58$  6.31$  7.14$
|156>   Q  -1.3290  18.05$  6.55$  7.85$
|157>   Q  0.6645  11.32$  2.08$  4.06$
|158>   Q  0.6645  11.17$  0.8$  3.26$
|159>   Q  -1.3290  10.92$  1.45$  3.74$
|160>   Q  0.6645  6.11$  7.77$  5.73$
|161>   Q  0.6645  5.08$  6.62$  5.62$
|162>   Q  -1.3290  5.38$  7.37$  5.89$
|163>   Q  0.6645  9.23$  9.91$  2.11$
|164>   Q  0.6645  10.48$  9.06$  1.91$
|165>   Q  -1.3290  9.79$  9.49$  1.66$
|166>   Q  0.6645  18.6$  15.15$  12.53$
|167>   Q  0.6645  17.56$  16.01$  12.92$
|168>   Q  -1.3290  18.2$  15.53$  13.09$
|169>   Q  0.6645  3.87$  18.61$  15.46$
|170>   Q  0.6645  5.22$  18.12$  15.01$
|171>   Q  -1.3290  4.4$  18.24$  14.93$
|172>   Q  0.6645  13.01$  9.76$  5.53$
|173>   Q  0.6645  14.06$  10.85$  5.08$
|174>   Q  -1.3290  13.31$  10.42$  5.07$
|175>   Q  0.6645  20.03$  10.87$  16.06$
|176>   Q  0.6645  19.58$  12.04$  15.19$
|177>   Q  -1.3290  19.98$  11.28$  15.33$
|178>   Q  0.6645  4.33$  7.92$  2.33$
|179>   Q  0.6645  3.18$  7.91$  1.46$
|180>   Q  -1.3290  3.65$  7.58$  2.03$
|181>   Q  0.6645  5.39$  15.99$  7.65$
|182>   Q  0.6645  4.14$  15.24$  8.01$
|183>   Q  -1.3290  4.79$  15.71$  8.18$
|184>   Q  0.6645  3.02$  7.33$  14.49$
|185>   Q  0.6645  3.52$  6.73$  15.81$
|186>   Q  -1.3290  3.25$  7.34$  15.31$
|187>   Q  0.6645  9.26$  10.04$  19.16$
|188>   Q  0.6645  10.04$  8.68$  19.2$
|189>   Q  -1.3290  9.9$  9.5$  18.99$
|190>   Q  0.6645  5.14$  16.07$  16.29$
|191>   Q  0.6645  5.75$  16.01$  17.64$
|192>   Q  -1.3290  5.2$  15.79$  17.06$
|193>   Q  0.6645  11.37$  16.86$  5.39$
|194>   Q  0.6645  10.67$  18.02$  4.91$
|195>   Q  -1.3290  11.31$  17.49$  4.91$
|196>   Q  0.6645  7.04$  17.4$  2.69$
|197>   Q  0.6645  6.81$  16.21$  3.71$
|198>   Q  -1.3290  6.92$  17.04$  3.47$
|199>   Q  0.6645  1.19$  15.7$  11.07$
|200>   Q  0.6645  2.66$  15.99$  11$
|201>   Q  -1.3290  1.99$  15.49$  11.07$
|202>   Q  0.6645  9.44$  5.92$  19.97$
|203>   Q  0.6645  8.26$  5.75$  19.04$
|204>   Q  -1.3290  8.83$  5.48$  19.56$
|205>   Q  0.6645  5.38$  9.98$  12.2$
|206>   Q  0.6645  6.06$  10.71$  11.02$
|207>   Q  -1.3290  6.01$  10.42$  11.83$
|208>   Q  0.6645  6.82$  16.93$  13.91$
|209>   Q  0.6645  5.45$  16.03$  13.54$
|210>   Q  -1.3290  6.3$  16.22$  13.67$
|211>   Q  0.6645  6.05$  9.94$  8.3$
|212>   Q  0.6645  5.47$  8.52$  7.92$
|213>   Q  -1.3290  5.82$  9.1$  8.41$
|214>   Q  0.6645  18.85$  9.78$  13.95$
|215>   Q  0.6645  19.19$  8.49$  13.05$
|216>   Q  -1.3290  18.76$  9.21$  13.3$
|217>   Q  0.6645  14$  19.87$  16.76$
|218>   Q  0.6645  12.84$  19.83$  15.68$
|219>   Q  -1.3290  13.65$  19.98$  15.97$
|220>   Q  0.6645  10.41$  19.61$  17.58$
|221>   Q  0.6645  10.51$  21.03$  18.18$
|222>   Q  -1.3290  10.13$  20.3$  17.98$
|223>   Q  0.6645  9.66$  11.82$  3.9$
|224>   Q  0.6645  8.32$  11.66$  3.28$
|225>   Q  -1.3290  9$  11.38$  3.66$
|226>   Q  0.6645  2.58$  15.76$  13.01$
|227>   Q  0.6645  3.46$  16.89$  13.86$
|228>   Q  -1.3290  3.21$  16.09$  13.52$
|229>   Q  0.6645  13.23$  15.71$  17.55$
|230>   Q  0.6645  14.28$  16.76$  17.1$
|231>   Q  -1.3290  13.51$  16.47$  17.31$
|232>   Q  0.6645  11.28$  12.39$  6.36$
|233>   Q  0.6645  11.03$  11.3$  5.44$
|234>   Q  -1.3290  10.9$  12.07$  5.71$
|235>   Q  0.6645  3.3$  4.37$  14.69$
|236>   Q  0.6645  4.65$  4.06$  14.04$
|237>   Q  -1.3290  4.1$  4.54$  14.49$
|238>   Q  0.6645  14.13$  7.62$  20.19$
|239>   Q  0.6645  13.23$  7.24$  18.89$
|240>   Q  -1.3290  13.56$  7.2$  19.71$
|241>   Q  0.6645  7.98$  15.41$  19.07$
|242>   Q  0.6645  6.82$  15.16$  20.09$
|243>   Q  -1.3290  7.17$  15.33$  19.32$
|244>   Q  0.6645  0.16$  12.77$  7.08$
|245>   Q  0.6645  1.54$  11.96$  7.48$
|246>   Q  -1.3290  0.71$  12.1$  7.17$
|247>   Q  0.6645  12.38$  15.48$  20.68$
|248>   Q  0.6645  12.37$  14.37$  21.7$
|249>   Q  -1.3290  12.02$  14.81$  21.1$
|250>   Q  0.6645  13.61$  11.34$  18.78$
|251>   Q  0.6645  14.03$  11.51$  17.36$
|252>   Q  -1.3290  14.08$  11.66$  18.15$
|253>   Q  0.6645  9.54$  2.41$  12.77$
|254>   Q  0.6645  9.85$  2.83$  11.23$
|255>   Q  -1.3290  9.4$  2.75$  11.96$
|256>   Q  0.6645  11.14$  11.44$  21.52$
|257>   Q  0.6645  10.05$  10.49$  22.31$
|258>   Q  -1.3290  10.36$  11.14$  21.79$
|259>   Q  0.6645  7.75$  2.39$  16.5$
|260>   Q  0.6645  7.31$  2.89$  15.12$
|261>   Q  -1.3290  7.79$  2.88$  15.81$
|262>   Q  0.6645  16.35$  14.42$  20.46$
|263>   Q  0.6645  16.09$  15.98$  20.79$
|264>   Q  -1.3290  16.44$  15.28$  20.38$
|265>   Q  0.6645  6.26$  1.76$  8.38$
|266>   Q  0.6645  5.05$  0.98$  9.04$
|267>   Q  -1.3290  5.54$  1.66$  8.87$
|268>   Q  0.6645  11.01$  11.7$  2.31$
|269>   Q  0.6645  12.32$  11.27$  2.95$
|270>   Q  -1.3290  11.81$  11.81$  2.56$
|271>   Q  0.6645  8.3$  8.49$  1.05$
|272>   Q  0.6645  7.23$  8.2$  -0.12$
|273>   Q  -1.3290  7.55$  8.23$  0.69$
|274>   Q  0.6645  20.25$  17.87$  14.6$
|275>   Q  0.6645  19.23$  16.97$  13.98$
|276>   Q  -1.3290  19.62$  17.7$  14.05$
|277>   Q  0.6645  15.49$  12.25$  1.33$
|278>   Q  0.6645  15.54$  11.46$  2.72$
|279>   Q  -1.3290  15.71$  11.6$  1.87$
|280>   Q  0.6645  7.65$  4.66$  4.56$
|281>   Q  0.6645  7.96$  4.77$  5.99$
|282>   Q  -1.3290  8.06$  4.98$  5.21$
|283>   Q  0.6645  7.84$  6.88$  4.77$
|284>   Q  0.6645  8.47$  8.35$  5.08$
|285>   Q  -1.3290  7.94$  7.75$  4.71$
|286>   Q  0.6645  5.84$  1.96$  13.28$
|287>   Q  0.6645  5.42$  1.95$  14.75$
|288>   Q  -1.3290  5.72$  2.3$  14.06$
|289>   Q  0.6645  15.71$  12.13$  4.98$
|290>   Q  0.6645  16.25$  10.68$  5.14$
|291>   Q  -1.3290  15.91$  11.36$  4.75$
|292>   Q  0.6645  10.53$  19.11$  9.96$
|293>   Q  0.6645  9.4$  18.28$  9.34$
|294>   Q  -1.3290  10.15$  18.4$  9.76$
|295>   Q  0.6645  5.66$  11.53$  13.65$
|296>   Q  0.6645  4.29$  11.75$  14.43$
|297>   Q  -1.3290  5.05$  11.96$  14.06$
|298>   Q  0.6645  13.51$  3.84$  19.97$
|299>   Q  0.6645  13.83$  5.3$  19.99$
|300>   Q  -1.3290  14.01$  4.51$  20$
|301>   Q  0.6645  15.37$  12.48$  11.65$
|302>   Q  0.6645  16.64$  11.69$  11.03$
|303>   Q  -1.3290  15.82$  11.95$  11.07$
|304>   Q  0.6645  14.13$  18.97$  18.99$
|305>   Q  0.6645  15.6$  19.45$  18.9$
|306>   Q  -1.3290  14.78$  19.39$  18.66$
|307>   Q  0.6645  17.18$  9.69$  19.85$
|308>   Q  0.6645  17.88$  10.45$  20.86$
|309>   Q  -1.3290  17.63$  10.34$  20.09$
|310>   Q  0.6645  12.92$  16.16$  10.84$
|311>   Q  0.6645  11.58$  15.46$  10.88$
|312>   Q  -1.3290  12.23$  15.84$  11.25$
|313>   Q  0.6645  3.96$  8.4$  18.87$
|314>   Q  0.6645  3.75$  8.51$  17.47$
|315>   Q  -1.3290  3.62$  8.14$  18.17$
|316>   Q  0.6645  3.3$  13.77$  5.9$
|317>   Q  0.6645  2.41$  14.85$  5.38$
|318>   Q  -1.3290  2.8$  14.44$  5.98$
|319>   Q  0.6645  14.94$  8.19$  16.18$
|320>   Q  0.6645  15.87$  6.91$  15.84$
|321>   Q  -1.3290  15.46$  7.5$  16.34$
|322>   Q  0.6645  5.96$  11.46$  2.12$
|323>   Q  0.6645  6.9$  12.63$  1.51$
|324>   Q  -1.3290  6.65$  11.96$  1.99$
|325>   Q  0.6645  10.59$  14.81$  17.82$
|326>   Q  0.6645  9.37$  13.94$  17.85$
|327>   Q  -1.3290  9.77$  14.67$  17.86$
|328>   Q  0.6645  17.93$  18.15$  16.63$
|329>   Q  0.6645  18.94$  17.01$  16.91$
|330>   Q  -1.3290  18.23$  17.43$  17.02$
|331>   Q  0.6645  19.53$  11.04$  6.16$
|332>   Q  0.6645  18.88$  12.39$  6.05$
|333>   Q  -1.3290  18.88$  11.56$  6.04$
|334>   Q  0.6645  15.21$  16.78$  11.97$
|335>   Q  0.6645  15.37$  17.71$  13.17$
|336>   Q  -1.3290  15.56$  17.06$  12.67$
|337>   Q  0.6645  15.32$  3.36$  15.93$
|338>   Q  0.6645  14.21$  3.14$  14.81$
|339>   Q  -1.3290  14.95$  2.97$  15.24$
|340>   Q  0.6645  16.48$  7.94$  11.68$
|341>   Q  0.6645  17.22$  6.62$  11.32$
|342>   Q  -1.3290  16.61$  7.08$  11.68$
|343>   Q  0.6645  9.47$  2.22$  8.81$
|344>   Q  0.6645  8.97$  1.36$  7.72$
|345>   Q  -1.3290  8.89$  1.94$  8.29$
|346>   Q  0.6645  4.54$  12.08$  6.16$
|347>   Q  0.6645  4.38$  12.01$  4.6$
|348>   Q  -1.3290  4.61$  12.39$  5.36$
|349>   Q  0.6645  11.57$  6.31$  4.93$
|350>   Q  0.6645  10.6$  5.12$  4.73$
|351>   Q  -1.3290  11.33$  5.51$  4.86$
|352>   Q  0.6645  8.44$  3.49$  2.2$
|353>   Q  0.6645  9.67$  2.66$  2.5$
|354>   Q  -1.3290  9.23$  3.27$  2.12$
|355>   Q  0.6645  12.34$  17.59$  20.15$
|356>   Q  0.6645  13.08$  16.7$  19.05$
|357>   Q  -1.3290  12.88$  17$  19.87$
|358>   Q  0.6645  13.52$  21.01$  12.63$
|359>   Q  0.6645  13.06$  22.35$  12.17$
|360>   Q  -1.3290  12.95$  21.54$  12.38$
|361>   Q  0.6645  20.44$  10.29$  10.64$
|362>   Q  0.6645  20.91$  9.85$  9.37$
|363>   Q  -1.3290  20.85$  9.79$  10.18$
|364>   Q  0.6645  6.58$  15.97$  11.8$
|365>   Q  0.6645  6.01$  15.6$  10.29$
|366>   Q  -1.3290  6.56$  15.92$  10.9$
|367>   Q  0.6645  13.33$  13.6$  5.35$
|368>   Q  0.6645  12.1$  13.16$  4.52$
|369>   Q  -1.3290  12.75$  13.66$  4.7$
|370>   Q  0.6645  7.29$  2.22$  11.55$
|371>   Q  0.6645  6.35$  1.53$  10.58$
|372>   Q  -1.3290  6.74$  1.64$  11.32$
|373>   Q  0.6645  10.03$  20.93$  13.26$
|374>   Q  0.6645  11.48$  21.1$  13.37$
|375>   Q  -1.3290  10.72$  20.97$  13.7$
|376>   Q  0.6645  14.73$  19.14$  7.46$
|377>   Q  0.6645  13.3$  19.17$  8.18$
|378>   Q  -1.3290  14.08$  18.87$  8$
|379>   Q  0.6645  9.95$  4.42$  18.49$
|380>   Q  0.6645  11.39$  4.04$  18.44$
|381>   Q  -1.3290  10.66$  4.23$  18.1$
|382>   Q  0.6645  6.36$  8.58$  3.27$
|383>   Q  0.6645  6.21$  9.05$  1.82$
|384>   Q  -1.3290  5.95$  8.94$  2.62$
|385>   Q  0.6645  15.94$  8.01$  18.51$
|386>   Q  0.6645  17.13$  7.67$  19.47$
|387>   Q  -1.3290  16.4$  8.04$  19.23$
|388>   Q  0.6645  13.26$  2.86$  11.92$
|389>   Q  0.6645  13.88$  2.2$  10.64$
|390>   Q  -1.3290  13.34$  2.28$  11.31$
|391>   Q  0.6645  6.44$  4.13$  7.8$
|392>   Q  0.6645  7.86$  3.57$  7.77$
|393>   Q  -1.3290  7.26$  4.17$  7.8$
|394>   Q  0.6645  14.05$  2.92$  5.92$
|395>   Q  0.6645  15.4$  2.49$  6.62$
|396>   Q  -1.3290  14.65$  2.92$  6.55$
|397>   Q  0.6645  4.95$  19.2$  8.32$
|398>   Q  0.6645  6.26$  18.59$  7.96$
|399>   Q  -1.3290  5.5$  18.88$  7.75$
|400>   Q  0.6645  14.25$  16.95$  9.16$
|401>   Q  0.6645  14.51$  15.54$  9.57$
|402>   Q  -1.3290  14.32$  16.35$  9.72$
|403>   Q  0.6645  18.07$  14.02$  3.28$
|404>   Q  0.6645  17.38$  12.87$  3.5$
|405>   Q  -1.3290  17.41$  13.65$  3.56$
|406>   Q  0.6645  19.3$  5.47$  10.33$
|407>   Q  0.6645  19.4$  6.73$  11.25$
|408>   Q  -1.3290  19.06$  6.21$  10.7$
|409>   Q  0.6645  16.7$  16.28$  17.18$
|410>   Q  0.6645  16.09$  15.61$  18.46$
|411>   Q  -1.3290  16.14$  15.77$  17.62$
|412>   Q  0.6645  11.74$  16.22$  2.78$
|413>   Q  0.6645  11.96$  14.7$  2.34$
|414>   Q  -1.3290  11.53$  15.42$  2.51$
|415>   Q  0.6645  15.5$  20.23$  12.86$
|416>   Q  0.6645  14.71$  19.86$  14.18$
|417>   Q  -1.3290  15.04$  19.77$  13.4$
|418>   Q  0.6645  7.61$  19.05$  14.16$
|419>   Q  0.6645  8.4$  18.17$  13.06$
|420>   Q  -1.3290  7.78$  18.69$  13.4$
|421>   Q  0.6645  5.27$  13.73$  17.22$
|422>   Q  0.6645  5.37$  12.36$  16.33$
|423>   Q  -1.3290  5.4$  12.87$  17.06$
|424>   Q  0.6645  17.23$  5.33$  3.2$
|425>   Q  0.6645  16.32$  6.32$  2.4$
|426>   Q  -1.3290  16.6$  5.9$  3.09$
|427>   Q  0.6645  17.28$  12.32$  15.63$
|428>   Q  0.6645  17.39$  10.83$  16.02$
|429>   Q  -1.3290  17.11$  11.49$  15.6$
|430>   Q  0.6645  5.83$  18.91$  11.97$
|431>   Q  0.6645  4.57$  18.86$  11.17$
|432>   Q  -1.3290  5.13$  19.22$  11.68$
|433>   Q  0.6645  5.01$  7.78$  11.19$
|434>   Q  0.6645  4.52$  8.81$  10.24$
|435>   Q  -1.3290  4.44$  8.29$  10.88$
|436>   Q  0.6645  18.96$  11.99$  11.48$
|437>   Q  0.6645  18.36$  10.63$  11.92$
|438>   Q  -1.3290  18.61$  11.26$  11.35$
|439>   Q  0.6645  15.43$  13.04$  6.79$
|440>   Q  0.6645  15.51$  14.56$  6.29$
|441>   Q  -1.3290  15.3$  13.71$  6.28$
|442>   Q  0.6645  17.39$  8.35$  16.87$
|443>   Q  0.6645  18.88$  8.8$  17.08$
|444>   Q  -1.3290  18.09$  8.83$  16.75$
|445>   Q  0.6645  7.69$  21.77$  11.64$
|446>   Q  0.6645  7.9$  20.3$  12.1$
|447>   Q  -1.3290  8.13$  21.05$  11.78$
|448>   Q  0.6645  5.83$  3.21$  18.87$
|449>   Q  0.6645  5.72$  4.44$  17.89$
|450>   Q  -1.3290  5.43$  3.86$  18.47$
|451>   Q  0.6645  12.09$  9.97$  19.92$
|452>   Q  0.6645  13.13$  10.41$  20.96$
|453>   Q  -1.3290  12.64$  10.48$  20.27$
|454>   Q  0.6645  17.26$  11.75$  7.43$
|455>   Q  0.6645  16.23$  11.18$  8.48$
|456>   Q  -1.3290  16.54$  11.67$  7.84$
|457>   Q  0.6645  17.79$  14.4$  6.78$
|458>   Q  0.6645  17.85$  14.22$  5.23$
|459>   Q  -1.3290  18.17$  14.27$  6.01$
|460>   Q  0.6645  19.26$  7.65$  4.8$
|461>   Q  0.6645  18.1$  8.5$  4.55$
|462>   Q  -1.3290  18.86$  8.22$  4.36$
|463>   Q  0.6645  4.33$  9.32$  20.92$
|464>   Q  0.6645  5.65$  9.4$  20.15$
|465>   Q  -1.3290  4.94$  9.03$  20.42$
|466>   Q  0.6645  8.9$  14.47$  4.75$
|467>   Q  0.6645  9.72$  14.8$  3.52$
|468>   Q  -1.3290  9.06$  14.46$  3.93$
|469>   Q  0.6645  11.31$  21.21$  11.16$
|470>   Q  0.6645  9.87$  20.92$  10.81$
|471>   Q  -1.3290  10.72$  20.95$  10.65$
|472>   Q  0.6645  14.61$  6.79$  13.1$
|473>   Q  0.6645  14.28$  7.85$  14.05$
|474>   Q  -1.3290  14.19$  7.12$  13.73$
|475>   Q  0.6645  3.86$  10.54$  16.43$
|476>   Q  0.6645  5.01$  9.69$  15.83$
|477>   Q  -1.3290  4.57$  10.03$  16.46$
|478>   Q  0.6645  2.17$  9.24$  9.39$
|479>   Q  0.6645  2.3$  8.49$  7.99$
|480>   Q  -1.3290  2.42$  9.15$  8.58$
|481>   Q  0.6645  7.25$  12.34$  18.03$
|482>   Q  0.6645  8.02$  12.85$  19.25$
|483>   Q  -1.3290  7.91$  12.49$  18.5$
|484>   Q  0.6645  18.17$  14.49$  15.1$
|485>   Q  0.6645  17.59$  14.11$  16.63$
|486>   Q  -1.3290  18.09$  14.07$  15.9$
|487>   Q  0.6645  5.81$  5.04$  15.58$
|488>   Q  0.6645  7.22$  4.64$  16.08$
|489>   Q  -1.3290  6.45$  5.04$  16.13$
|490>   Q  0.6645  7.04$  6.13$  1.04$
|491>   Q  0.6645  5.83$  5.5$  0.29$
|492>   Q  -1.3290  6.47$  5.56$  0.88$
|493>   Q  0.6645  14.86$  0.43$  8.58$
|494>   Q  0.6645  14.07$  1.72$  8$
|495>   Q  -1.3290  14.2$  0.99$  8.45$
|496>   Q  0.6645  2.33$  12.07$  11.86$
|497>   Q  0.6645  0.92$  11.53$  12.17$
|498>   Q  -1.3290  1.47$  12.1$  11.86$
|499>   Q  0.6645  -0.57$  10.74$  14.07$
|500>   Q  0.6645  -0.01$  9.45$  13.18$
|501>   Q  -1.3290  0.04$  10.19$  13.67$
|502>   Q  0.6645  15.11$  16.99$  7.02$
|503>   Q  0.6645  16.68$  16.59$  6.75$
|504>   Q  -1.3290  15.87$  16.5$  7.01$
|505>   Q  0.6645  12.35$  14.03$  19.09$
|506>   Q  0.6645  13.32$  13.46$  18.04$
|507>   Q  -1.3290  12.77$  14.01$  18.37$
|508>   Q  0.6645  4.43$  3.38$  8.29$
|509>   Q  0.6645  4.24$  4.9$  8.28$
|510>   Q  -1.3290  4.46$  4.16$  7.95$
|511>   Q  0.6645  7.76$  17.08$  15.83$
|512>   Q  0.6645  6.78$  18.09$  16.64$
|513>   Q  -1.3290  7.07$  17.62$  15.98$
|514>   Q  0.6645  17.28$  7.71$  14.56$
|515>   Q  0.6645  17.3$  6.63$  13.61$
|516>   Q  -1.3290  17.41$  6.92$  14.37$
|517>   Q  0.6645  14.67$  7.47$  6.99$
|518>   Q  0.6645  14.27$  8.7$  7.8$
|519>   Q  -1.3290  14.38$  8.26$  7.1$
|520>   Q  0.6645  1.73$  7.44$  5.63$
|521>   Q  0.6645  3.2$  7.34$  6.18$
|522>   Q  -1.3290  2.34$  7.27$  6.21$
|523>   Q  0.6645  17.97$  9.72$  9.61$
|524>   Q  0.6645  17.74$  8.39$  8.7$
|525>   Q  -1.3290  17.61$  9.2$  9$
|526>   Q  0.6645  3.31$  6.88$  12.12$
|527>   Q  0.6645  3.57$  5.88$  13.26$
|528>   Q  -1.3290  3.1$  6.39$  12.79$
|529>   Q  0.6645  9.92$  14.2$  21.13$
|530>   Q  0.6645  9.49$  12.79$  21.41$
|531>   Q  -1.3290  9.35$  13.57$  21.17$
|532>   Q  0.6645  14.46$  12.9$  9.78$
|533>   Q  0.6645  13.67$  13.95$  10.55$
|534>   Q  -1.3290  13.98$  13.57$  9.86$
|535>   Q  0.6645  10.24$  1.13$  14.76$
|536>   Q  0.6645  9.63$  2.58$  15.03$
|537>   Q  -1.3290  10.25$  1.99$  14.83$
|538>   Q  0.6645  16.77$  4.22$  17.97$
|539>   Q  0.6645  15.34$  4.63$  18.45$
|540>   Q  -1.3290  15.93$  4.23$  17.97$
|541>   Q  0.6645  3$  18.16$  10.08$
|542>   Q  0.6645  4.08$  17.18$  9.39$
|543>   Q  -1.3290  3.64$  17.57$  10.02$
|544>   Q  0.6645  16.22$  6.16$  5.1$
|545>   Q  0.6645  15.43$  5.12$  5.99$
|546>   Q  -1.3290  15.92$  5.81$  5.83$
|547>   Q  0.6645  9.52$  18.03$  20.5$
|548>   Q  0.6645  9.38$  19.04$  19.32$
|549>   Q  -1.3290  9.12$  18.51$  19.92$
|550>   Q  0.6645  10.66$  6.64$  2.02$
|551>   Q  0.6645  9.69$  5.52$  1.62$
|552>   Q  -1.3290  10.19$  6.18$  1.5$
|553>   Q  0.6645  12.11$  17.86$  16.84$
|554>   Q  0.6645  10.7$  17.84$  16.24$
|555>   Q  -1.3290  11.38$  18.19$  16.65$
|556>   Q  0.6645  5.8$  13.69$  4.54$
|557>   Q  0.6645  7$  14.26$  3.87$
|558>   Q  -1.3290  6.26$  14.33$  4.29$
|559>   Q  0.6645  17.28$  9.17$  6.73$
|560>   Q  0.6645  16.01$  8.79$  6.07$
|561>   Q  -1.3290  16.81$  9.02$  6.06$
|562>   Q  0.6645  13.44$  2.94$  3.34$
|563>   Q  0.6645  12.55$  4$  4.22$
|564>   Q  -1.3290  12.91$  3.21$  3.97$
|565>   Q  0.6645  2.61$  11.16$  3.54$
|566>   Q  0.6645  3.47$  10.28$  2.74$
|567>   Q  -1.3290  3.34$  10.96$  3.19$
|568>   Q  0.6645  16.77$  15.28$  8.47$
|569>   Q  0.6645  16.75$  13.8$  8.74$
|570>   Q  -1.3290  17.12$  14.54$  8.63$
|571>   Q  0.6645  3.52$  6.9$  9.92$
|572>   Q  0.6645  2.45$  5.81$  9.53$
|573>   Q  -1.3290  3.14$  6.28$  9.44$
|574>   Q  0.6645  19.91$  14.14$  10.69$
|575>   Q  0.6645  18.53$  14.43$  10.18$
|576>   Q  -1.3290  19.09$  14.26$  10.76$
|577>   Q  0.6645  16.27$  11.85$  20.4$
|578>   Q  0.6645  15.1$  12.77$  19.88$
|579>   Q  -1.3290  15.73$  12.5$  20.4$
|580>   Q  0.6645  4.07$  12.03$  8.11$
|581>   Q  0.6645  3.24$  10.72$  7.91$
|582>   Q  -1.3290  3.49$  11.52$  7.71$
|583>   Q  0.6645  14.64$  8.51$  0.63$
|584>   Q  0.6645  14.92$  10.02$  1.17$
|585>   Q  -1.3290  14.47$  9.33$  0.82$
|586>   Q  0.6645  13.62$  6.61$  16.64$
|587>   Q  0.6645  12.06$  6.65$  16.29$
|588>   Q  -1.3290  12.78$  6.77$  16.75$
|589>   Q  0.6645  11.81$  3.09$  14.28$
|590>   Q  0.6645  12.29$  4.43$  13.59$
|591>   Q  -1.3290  12.36$  3.57$  13.84$
|592>   Q  0.6645  18.3$  5.32$  15.13$
|593>   Q  0.6645  19.37$  4.33$  14.77$
|594>   Q  -1.3290  18.72$  4.61$  15.19$
|595>   Q  0.6645  4.96$  4.53$  4.47$
|596>   Q  0.6645  4.56$  4.47$  6.03$
|597>   Q  -1.3290  4.54$  4.74$  5.19$
|598>   Q  0.6645  4.29$  13.05$  12.29$
|599>   Q  0.6645  3.19$  13.83$  11.49$
|600>   Q  -1.3290  3.85$  13.27$  11.61$
|601>   Q  0.6645  2.26$  12.06$  15.71$
|602>   Q  0.6645  1.94$  10.7$  15.36$
|603>   Q  -1.3290  2.48$  11.28$  15.47$
|604>   Q  0.6645  15.91$  3.31$  9.46$
|605>   Q  0.6645  15.01$  4.15$  10.4$
|606>   Q  -1.3290  15.47$  3.5$  10.15$
|607>   Q  0.6645  8.93$  21.22$  16.53$
|608>   Q  0.6645  9.35$  20.99$  14.96$
|609>   Q  -1.3290  8.9$  21.31$  15.64$
|610>   Q  0.6645  15.76$  2.7$  12.2$
|611>   Q  0.6645  16.11$  2.84$  13.7$
|612>   Q  -1.3290  16.18$  2.55$  12.92$
|613>   Q  0.6645  15.59$  14.54$  3.4$
|614>   Q  0.6645  14.1$  14.72$  3.59$
|615>   Q  -1.3290  14.84$  14.95$  3.33$
|616>   Q  0.6645  6.29$  3.11$  2.9$
|617>   Q  0.6645  6.24$  4.65$  2.52$
|618>   Q  -1.3290  6.32$  3.97$  3.04$
|619>   Q  0.6645  12.47$  8.82$  3.73$
|620>   Q  0.6645  12.89$  8.73$  2.3$
|621>   Q  -1.3290  12.32$  8.74$  2.9$
|622>   Q  0.6645  4.85$  8.29$  14.25$
|623>   Q  0.6645  6.19$  8.71$  13.52$
|624>   Q  -1.3290  5.52$  8.79$  14.02$
|625>   Q  0.6645  7.53$  16.81$  8.01$
|626>   Q  0.6645  7.38$  16.95$  9.46$
|627>   Q  -1.3290  7.57$  17.23$  8.7$
|628>   Q  0.6645  10.29$  7.35$  21.44$
|629>   Q  0.6645  11.52$  7.18$  20.61$
|630>   Q  -1.3290  10.72$  7.36$  20.75$
|631>   Q  0.6645  6.22$  19.58$  18.23$
|632>   Q  0.6645  7.39$  18.62$  18.8$
|633>   Q  -1.3290  6.69$  18.84$  18.34$
|634>   Q  0.6645  20.85$  8.18$  11.38$
|635>   Q  0.6645  21.43$  7$  12.27$
|636>   Q  -1.3290  20.97$  7.7$  12.08$
|637>   Q  0.6645  12.96$  12.86$  1.64$
|638>   Q  0.6645  14.13$  14.04$  1.59$
|639>   Q  -1.3290  13.54$  13.44$  1.29$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.900000   11.130000   12.870000
  H     12.770000   10.530000   12.540000
  H     11.590000   10.640000   13.790000
  C     10.870000   11.200000   11.750000
  H     10.060000   11.780000   12.040000
  H     11.280000   11.770000   10.920000
  C     10.460000    9.820000   11.290000
  H      9.740000    9.320000   12.020000
  H     11.350000    9.250000   11.220000
  C      9.870000    9.890000    9.910000
  H      9.100000   10.630000    9.880000
  H      9.500000    8.920000    9.710000
  O     10.860000   10.250000    8.920000
  H     10.440000    9.920000    8.080000
  O     12.240000   12.520000   13.150000
  H     11.530000   12.950000   13.630000
  O     10.010000   13.890000   13.500000
  H      9.250000   13.990000   14.170000
  H     10.560000   14.700000   13.620000
  O      9.120000    8.650000   15.120000
  H      9.490000    9.460000   15.480000
  H      9.730000    7.970000   15.440000
  O      9.770000    6.530000   10.780000
  H      9.320000    6.460000    9.910000
  H      9.280000    6.260000   11.570000
  O     12.240000    6.280000    9.710000
  H     11.430000    6.650000   10.110000
  H     11.990000    5.830000    8.860000
  O      8.000000   12.710000    8.400000
  H      8.530000   13.010000    9.090000
  H      7.940000   13.520000    7.870000
  O      9.770000   17.400000   12.480000
  H      9.890000   17.550000   11.520000
  H     10.660000   17.090000   12.840000
  O     12.330000    4.510000    7.520000
  H     13.140000    4.090000    7.200000
  H     11.970000    4.890000    6.720000
  O     11.970000   16.210000   14.310000
  H     12.670000   16.230000   14.920000
  H     12.210000   15.940000   13.410000
  O     14.290000    5.280000   11.330000
  H     14.890000    5.990000   11.390000
  H     13.500000    5.520000   10.820000
  O      9.980000   11.170000   16.080000
  H     10.600000   11.880000   16.270000
  H      9.470000   11.040000   16.900000
  O      9.490000   16.500000   15.640000
  H      9.310000   15.750000   16.250000
  H     10.190000   16.180000   15.130000
  O      7.730000    7.130000   17.700000
  H      8.240000    7.600000   17.020000
  H      7.140000    6.600000   17.160000
  O      8.370000    7.360000    8.190000
  H      8.040000    6.510000    7.860000
  H      7.600000    7.830000    8.580000
  O     12.320000    9.530000   16.050000
  H     12.450000    8.720000   16.600000
  H     11.490000    9.800000   16.300000
  O     11.780000    8.030000    5.900000
  H     10.990000    8.540000    6.130000
  H     12.380000    8.110000    6.630000
  O     14.550000   13.710000   12.560000
  H     13.650000   13.620000   13.000000
  H     14.820000   14.560000   12.860000
  O      9.400000    9.270000    6.620000
  H      8.740000    9.970000    6.690000
  H      9.020000    8.510000    7.190000
  O      5.480000   11.920000    9.250000
  H      6.310000   12.290000    8.940000
  H      5.170000   12.580000    9.920000
  O      7.840000   14.080000   15.310000
  H      7.190000   14.700000   15.000000
  H      7.330000   13.610000   15.910000
  O     15.250000    9.510000   12.060000
  H     15.290000    9.710000   12.990000
  H     15.350000   10.350000   11.540000
  O     11.470000    6.010000   13.160000
  H     11.200000    6.120000   12.200000
  H     12.300000    6.500000   13.320000
  O     10.410000   15.190000    9.080000
  H     10.480000   16.130000    9.320000
  H      9.710000   14.840000    9.620000
  O     11.940000   12.460000    7.930000
  H     12.510000   12.930000    8.540000
  H     11.750000   11.630000    8.400000
  O      6.370000    6.840000   11.530000
  H      6.640000    5.920000   11.370000
  H      7.130000    7.270000   12.030000
  O      7.160000   11.100000    6.350000
  H      6.780000   11.280000    5.520000
  H      7.810000   11.810000    6.480000
  O     13.560000    9.540000    9.390000
  H     12.660000    9.390000    9.640000
  H     14.090000    9.220000   10.120000
  O     14.890000    9.810000   14.860000
  H     15.520000   10.430000   15.240000
  H     14.020000   10.130000   15.080000
  O     11.010000    3.030000    9.700000
  H     11.660000    2.480000   10.120000
  H     11.340000    3.660000    9.010000
  O      8.780000   14.160000   11.000000
  H      8.000000   14.770000   11.180000
  H      9.150000   13.820000   11.870000
  O      7.980000    8.610000   12.810000
  H      7.670000    9.440000   12.470000
  H      8.240000    8.650000   13.740000
  O      7.740000   15.430000    6.660000
  H      8.750000   15.550000    6.450000
  H      7.150000   15.180000    5.950000
  O     10.300000    6.360000   15.740000
  H     10.240000    5.540000   16.210000
  H     10.690000    6.270000   14.850000
  Q     11.140000   14.760000    5.630000
  Q     10.810000   15.120000    7.110000
  Q     10.750000   15.200000    6.230000
  Q     18.770000   10.930000   18.420000
  Q     19.880000   11.990000   18.050000
  Q     19.540000   11.200000   18.130000
  Q      5.830000    1.580000    5.660000
  Q      6.720000    0.540000    6.070000
  Q      6.570000    1.300000    5.830000
  Q      8.110000    3.860000   11.110000
  Q      7.290000    4.320000    9.840000
  Q      7.530000    4.330000   10.660000
  Q      6.180000    9.950000   17.840000
  Q      7.430000    9.160000   18.200000
  Q      6.880000    9.770000   18.300000
  Q     18.300000    6.290000    8.680000
  Q     17.580000    6.310000    7.140000
  Q     18.050000    6.550000    7.850000
  Q     11.320000    2.080000    4.060000
  Q     11.170000    0.800000    3.260000
  Q     10.920000    1.450000    3.740000
  Q      6.110000    7.770000    5.730000
  Q      5.080000    6.620000    5.620000
  Q      5.380000    7.370000    5.890000
  Q      9.230000    9.910000    2.110000
  Q     10.480000    9.060000    1.910000
  Q      9.790000    9.490000    1.660000
  Q     18.600000   15.150000   12.530000
  Q     17.560000   16.010000   12.920000
  Q     18.200000   15.530000   13.090000
  Q      3.870000   18.610000   15.460000
  Q      5.220000   18.120000   15.010000
  Q      4.400000   18.240000   14.930000
  Q     13.010000    9.760000    5.530000
  Q     14.060000   10.850000    5.080000
  Q     13.310000   10.420000    5.070000
  Q     20.030000   10.870000   16.060000
  Q     19.580000   12.040000   15.190000
  Q     19.980000   11.280000   15.330000
  Q      4.330000    7.920000    2.330000
  Q      3.180000    7.910000    1.460000
  Q      3.650000    7.580000    2.030000
  Q      5.390000   15.990000    7.650000
  Q      4.140000   15.240000    8.010000
  Q      4.790000   15.710000    8.180000
  Q      3.020000    7.330000   14.490000
  Q      3.520000    6.730000   15.810000
  Q      3.250000    7.340000   15.310000
  Q      9.260000   10.040000   19.160000
  Q     10.040000    8.680000   19.200000
  Q      9.900000    9.500000   18.990000
  Q      5.140000   16.070000   16.290000
  Q      5.750000   16.010000   17.640000
  Q      5.200000   15.790000   17.060000
  Q     11.370000   16.860000    5.390000
  Q     10.670000   18.020000    4.910000
  Q     11.310000   17.490000    4.910000
  Q      7.040000   17.400000    2.690000
  Q      6.810000   16.210000    3.710000
  Q      6.920000   17.040000    3.470000
  Q      1.190000   15.700000   11.070000
  Q      2.660000   15.990000   11.000000
  Q      1.990000   15.490000   11.070000
  Q      9.440000    5.920000   19.970000
  Q      8.260000    5.750000   19.040000
  Q      8.830000    5.480000   19.560000
  Q      5.380000    9.980000   12.200000
  Q      6.060000   10.710000   11.020000
  Q      6.010000   10.420000   11.830000
  Q      6.820000   16.930000   13.910000
  Q      5.450000   16.030000   13.540000
  Q      6.300000   16.220000   13.670000
  Q      6.050000    9.940000    8.300000
  Q      5.470000    8.520000    7.920000
  Q      5.820000    9.100000    8.410000
  Q     18.850000    9.780000   13.950000
  Q     19.190000    8.490000   13.050000
  Q     18.760000    9.210000   13.300000
  Q     14.000000   19.870000   16.760000
  Q     12.840000   19.830000   15.680000
  Q     13.650000   19.980000   15.970000
  Q     10.410000   19.610000   17.580000
  Q     10.510000   21.030000   18.180000
  Q     10.130000   20.300000   17.980000
  Q      9.660000   11.820000    3.900000
  Q      8.320000   11.660000    3.280000
  Q      9.000000   11.380000    3.660000
  Q      2.580000   15.760000   13.010000
  Q      3.460000   16.890000   13.860000
  Q      3.210000   16.090000   13.520000
  Q     13.230000   15.710000   17.550000
  Q     14.280000   16.760000   17.100000
  Q     13.510000   16.470000   17.310000
  Q     11.280000   12.390000    6.360000
  Q     11.030000   11.300000    5.440000
  Q     10.900000   12.070000    5.710000
  Q      3.300000    4.370000   14.690000
  Q      4.650000    4.060000   14.040000
  Q      4.100000    4.540000   14.490000
  Q     14.130000    7.620000   20.190000
  Q     13.230000    7.240000   18.890000
  Q     13.560000    7.200000   19.710000
  Q      7.980000   15.410000   19.070000
  Q      6.820000   15.160000   20.090000
  Q      7.170000   15.330000   19.320000
  Q      0.160000   12.770000    7.080000
  Q      1.540000   11.960000    7.480000
  Q      0.710000   12.100000    7.170000
  Q     12.380000   15.480000   20.680000
  Q     12.370000   14.370000   21.700000
  Q     12.020000   14.810000   21.100000
  Q     13.610000   11.340000   18.780000
  Q     14.030000   11.510000   17.360000
  Q     14.080000   11.660000   18.150000
  Q      9.540000    2.410000   12.770000
  Q      9.850000    2.830000   11.230000
  Q      9.400000    2.750000   11.960000
  Q     11.140000   11.440000   21.520000
  Q     10.050000   10.490000   22.310000
  Q     10.360000   11.140000   21.790000
  Q      7.750000    2.390000   16.500000
  Q      7.310000    2.890000   15.120000
  Q      7.790000    2.880000   15.810000
  Q     16.350000   14.420000   20.460000
  Q     16.090000   15.980000   20.790000
  Q     16.440000   15.280000   20.380000
  Q      6.260000    1.760000    8.380000
  Q      5.050000    0.980000    9.040000
  Q      5.540000    1.660000    8.870000
  Q     11.010000   11.700000    2.310000
  Q     12.320000   11.270000    2.950000
  Q     11.810000   11.810000    2.560000
  Q      8.300000    8.490000    1.050000
  Q      7.230000    8.200000   -0.120000
  Q      7.550000    8.230000    0.690000
  Q     20.250000   17.870000   14.600000
  Q     19.230000   16.970000   13.980000
  Q     19.620000   17.700000   14.050000
  Q     15.490000   12.250000    1.330000
  Q     15.540000   11.460000    2.720000
  Q     15.710000   11.600000    1.870000
  Q      7.650000    4.660000    4.560000
  Q      7.960000    4.770000    5.990000
  Q      8.060000    4.980000    5.210000
  Q      7.840000    6.880000    4.770000
  Q      8.470000    8.350000    5.080000
  Q      7.940000    7.750000    4.710000
  Q      5.840000    1.960000   13.280000
  Q      5.420000    1.950000   14.750000
  Q      5.720000    2.300000   14.060000
  Q     15.710000   12.130000    4.980000
  Q     16.250000   10.680000    5.140000
  Q     15.910000   11.360000    4.750000
  Q     10.530000   19.110000    9.960000
  Q      9.400000   18.280000    9.340000
  Q     10.150000   18.400000    9.760000
  Q      5.660000   11.530000   13.650000
  Q      4.290000   11.750000   14.430000
  Q      5.050000   11.960000   14.060000
  Q     13.510000    3.840000   19.970000
  Q     13.830000    5.300000   19.990000
  Q     14.010000    4.510000   20.000000
  Q     15.370000   12.480000   11.650000
  Q     16.640000   11.690000   11.030000
  Q     15.820000   11.950000   11.070000
  Q     14.130000   18.970000   18.990000
  Q     15.600000   19.450000   18.900000
  Q     14.780000   19.390000   18.660000
  Q     17.180000    9.690000   19.850000
  Q     17.880000   10.450000   20.860000
  Q     17.630000   10.340000   20.090000
  Q     12.920000   16.160000   10.840000
  Q     11.580000   15.460000   10.880000
  Q     12.230000   15.840000   11.250000
  Q      3.960000    8.400000   18.870000
  Q      3.750000    8.510000   17.470000
  Q      3.620000    8.140000   18.170000
  Q      3.300000   13.770000    5.900000
  Q      2.410000   14.850000    5.380000
  Q      2.800000   14.440000    5.980000
  Q     14.940000    8.190000   16.180000
  Q     15.870000    6.910000   15.840000
  Q     15.460000    7.500000   16.340000
  Q      5.960000   11.460000    2.120000
  Q      6.900000   12.630000    1.510000
  Q      6.650000   11.960000    1.990000
  Q     10.590000   14.810000   17.820000
  Q      9.370000   13.940000   17.850000
  Q      9.770000   14.670000   17.860000
  Q     17.930000   18.150000   16.630000
  Q     18.940000   17.010000   16.910000
  Q     18.230000   17.430000   17.020000
  Q     19.530000   11.040000    6.160000
  Q     18.880000   12.390000    6.050000
  Q     18.880000   11.560000    6.040000
  Q     15.210000   16.780000   11.970000
  Q     15.370000   17.710000   13.170000
  Q     15.560000   17.060000   12.670000
  Q     15.320000    3.360000   15.930000
  Q     14.210000    3.140000   14.810000
  Q     14.950000    2.970000   15.240000
  Q     16.480000    7.940000   11.680000
  Q     17.220000    6.620000   11.320000
  Q     16.610000    7.080000   11.680000
  Q      9.470000    2.220000    8.810000
  Q      8.970000    1.360000    7.720000
  Q      8.890000    1.940000    8.290000
  Q      4.540000   12.080000    6.160000
  Q      4.380000   12.010000    4.600000
  Q      4.610000   12.390000    5.360000
  Q     11.570000    6.310000    4.930000
  Q     10.600000    5.120000    4.730000
  Q     11.330000    5.510000    4.860000
  Q      8.440000    3.490000    2.200000
  Q      9.670000    2.660000    2.500000
  Q      9.230000    3.270000    2.120000
  Q     12.340000   17.590000   20.150000
  Q     13.080000   16.700000   19.050000
  Q     12.880000   17.000000   19.870000
  Q     13.520000   21.010000   12.630000
  Q     13.060000   22.350000   12.170000
  Q     12.950000   21.540000   12.380000
  Q     20.440000   10.290000   10.640000
  Q     20.910000    9.850000    9.370000
  Q     20.850000    9.790000   10.180000
  Q      6.580000   15.970000   11.800000
  Q      6.010000   15.600000   10.290000
  Q      6.560000   15.920000   10.900000
  Q     13.330000   13.600000    5.350000
  Q     12.100000   13.160000    4.520000
  Q     12.750000   13.660000    4.700000
  Q      7.290000    2.220000   11.550000
  Q      6.350000    1.530000   10.580000
  Q      6.740000    1.640000   11.320000
  Q     10.030000   20.930000   13.260000
  Q     11.480000   21.100000   13.370000
  Q     10.720000   20.970000   13.700000
  Q     14.730000   19.140000    7.460000
  Q     13.300000   19.170000    8.180000
  Q     14.080000   18.870000    8.000000
  Q      9.950000    4.420000   18.490000
  Q     11.390000    4.040000   18.440000
  Q     10.660000    4.230000   18.100000
  Q      6.360000    8.580000    3.270000
  Q      6.210000    9.050000    1.820000
  Q      5.950000    8.940000    2.620000
  Q     15.940000    8.010000   18.510000
  Q     17.130000    7.670000   19.470000
  Q     16.400000    8.040000   19.230000
  Q     13.260000    2.860000   11.920000
  Q     13.880000    2.200000   10.640000
  Q     13.340000    2.280000   11.310000
  Q      6.440000    4.130000    7.800000
  Q      7.860000    3.570000    7.770000
  Q      7.260000    4.170000    7.800000
  Q     14.050000    2.920000    5.920000
  Q     15.400000    2.490000    6.620000
  Q     14.650000    2.920000    6.550000
  Q      4.950000   19.200000    8.320000
  Q      6.260000   18.590000    7.960000
  Q      5.500000   18.880000    7.750000
  Q     14.250000   16.950000    9.160000
  Q     14.510000   15.540000    9.570000
  Q     14.320000   16.350000    9.720000
  Q     18.070000   14.020000    3.280000
  Q     17.380000   12.870000    3.500000
  Q     17.410000   13.650000    3.560000
  Q     19.300000    5.470000   10.330000
  Q     19.400000    6.730000   11.250000
  Q     19.060000    6.210000   10.700000
  Q     16.700000   16.280000   17.180000
  Q     16.090000   15.610000   18.460000
  Q     16.140000   15.770000   17.620000
  Q     11.740000   16.220000    2.780000
  Q     11.960000   14.700000    2.340000
  Q     11.530000   15.420000    2.510000
  Q     15.500000   20.230000   12.860000
  Q     14.710000   19.860000   14.180000
  Q     15.040000   19.770000   13.400000
  Q      7.610000   19.050000   14.160000
  Q      8.400000   18.170000   13.060000
  Q      7.780000   18.690000   13.400000
  Q      5.270000   13.730000   17.220000
  Q      5.370000   12.360000   16.330000
  Q      5.400000   12.870000   17.060000
  Q     17.230000    5.330000    3.200000
  Q     16.320000    6.320000    2.400000
  Q     16.600000    5.900000    3.090000
  Q     17.280000   12.320000   15.630000
  Q     17.390000   10.830000   16.020000
  Q     17.110000   11.490000   15.600000
  Q      5.830000   18.910000   11.970000
  Q      4.570000   18.860000   11.170000
  Q      5.130000   19.220000   11.680000
  Q      5.010000    7.780000   11.190000
  Q      4.520000    8.810000   10.240000
  Q      4.440000    8.290000   10.880000
  Q     18.960000   11.990000   11.480000
  Q     18.360000   10.630000   11.920000
  Q     18.610000   11.260000   11.350000
  Q     15.430000   13.040000    6.790000
  Q     15.510000   14.560000    6.290000
  Q     15.300000   13.710000    6.280000
  Q     17.390000    8.350000   16.870000
  Q     18.880000    8.800000   17.080000
  Q     18.090000    8.830000   16.750000
  Q      7.690000   21.770000   11.640000
  Q      7.900000   20.300000   12.100000
  Q      8.130000   21.050000   11.780000
  Q      5.830000    3.210000   18.870000
  Q      5.720000    4.440000   17.890000
  Q      5.430000    3.860000   18.470000
  Q     12.090000    9.970000   19.920000
  Q     13.130000   10.410000   20.960000
  Q     12.640000   10.480000   20.270000
  Q     17.260000   11.750000    7.430000
  Q     16.230000   11.180000    8.480000
  Q     16.540000   11.670000    7.840000
  Q     17.790000   14.400000    6.780000
  Q     17.850000   14.220000    5.230000
  Q     18.170000   14.270000    6.010000
  Q     19.260000    7.650000    4.800000
  Q     18.100000    8.500000    4.550000
  Q     18.860000    8.220000    4.360000
  Q      4.330000    9.320000   20.920000
  Q      5.650000    9.400000   20.150000
  Q      4.940000    9.030000   20.420000
  Q      8.900000   14.470000    4.750000
  Q      9.720000   14.800000    3.520000
  Q      9.060000   14.460000    3.930000
  Q     11.310000   21.210000   11.160000
  Q      9.870000   20.920000   10.810000
  Q     10.720000   20.950000   10.650000
  Q     14.610000    6.790000   13.100000
  Q     14.280000    7.850000   14.050000
  Q     14.190000    7.120000   13.730000
  Q      3.860000   10.540000   16.430000
  Q      5.010000    9.690000   15.830000
  Q      4.570000   10.030000   16.460000
  Q      2.170000    9.240000    9.390000
  Q      2.300000    8.490000    7.990000
  Q      2.420000    9.150000    8.580000
  Q      7.250000   12.340000   18.030000
  Q      8.020000   12.850000   19.250000
  Q      7.910000   12.490000   18.500000
  Q     18.170000   14.490000   15.100000
  Q     17.590000   14.110000   16.630000
  Q     18.090000   14.070000   15.900000
  Q      5.810000    5.040000   15.580000
  Q      7.220000    4.640000   16.080000
  Q      6.450000    5.040000   16.130000
  Q      7.040000    6.130000    1.040000
  Q      5.830000    5.500000    0.290000
  Q      6.470000    5.560000    0.880000
  Q     14.860000    0.430000    8.580000
  Q     14.070000    1.720000    8.000000
  Q     14.200000    0.990000    8.450000
  Q      2.330000   12.070000   11.860000
  Q      0.920000   11.530000   12.170000
  Q      1.470000   12.100000   11.860000
  Q     -0.570000   10.740000   14.070000
  Q     -0.010000    9.450000   13.180000
  Q      0.040000   10.190000   13.670000
  Q     15.110000   16.990000    7.020000
  Q     16.680000   16.590000    6.750000
  Q     15.870000   16.500000    7.010000
  Q     12.350000   14.030000   19.090000
  Q     13.320000   13.460000   18.040000
  Q     12.770000   14.010000   18.370000
  Q      4.430000    3.380000    8.290000
  Q      4.240000    4.900000    8.280000
  Q      4.460000    4.160000    7.950000
  Q      7.760000   17.080000   15.830000
  Q      6.780000   18.090000   16.640000
  Q      7.070000   17.620000   15.980000
  Q     17.280000    7.710000   14.560000
  Q     17.300000    6.630000   13.610000
  Q     17.410000    6.920000   14.370000
  Q     14.670000    7.470000    6.990000
  Q     14.270000    8.700000    7.800000
  Q     14.380000    8.260000    7.100000
  Q      1.730000    7.440000    5.630000
  Q      3.200000    7.340000    6.180000
  Q      2.340000    7.270000    6.210000
  Q     17.970000    9.720000    9.610000
  Q     17.740000    8.390000    8.700000
  Q     17.610000    9.200000    9.000000
  Q      3.310000    6.880000   12.120000
  Q      3.570000    5.880000   13.260000
  Q      3.100000    6.390000   12.790000
  Q      9.920000   14.200000   21.130000
  Q      9.490000   12.790000   21.410000
  Q      9.350000   13.570000   21.170000
  Q     14.460000   12.900000    9.780000
  Q     13.670000   13.950000   10.550000
  Q     13.980000   13.570000    9.860000
  Q     10.240000    1.130000   14.760000
  Q      9.630000    2.580000   15.030000
  Q     10.250000    1.990000   14.830000
  Q     16.770000    4.220000   17.970000
  Q     15.340000    4.630000   18.450000
  Q     15.930000    4.230000   17.970000
  Q      3.000000   18.160000   10.080000
  Q      4.080000   17.180000    9.390000
  Q      3.640000   17.570000   10.020000
  Q     16.220000    6.160000    5.100000
  Q     15.430000    5.120000    5.990000
  Q     15.920000    5.810000    5.830000
  Q      9.520000   18.030000   20.500000
  Q      9.380000   19.040000   19.320000
  Q      9.120000   18.510000   19.920000
  Q     10.660000    6.640000    2.020000
  Q      9.690000    5.520000    1.620000
  Q     10.190000    6.180000    1.500000
  Q     12.110000   17.860000   16.840000
  Q     10.700000   17.840000   16.240000
  Q     11.380000   18.190000   16.650000
  Q      5.800000   13.690000    4.540000
  Q      7.000000   14.260000    3.870000
  Q      6.260000   14.330000    4.290000
  Q     17.280000    9.170000    6.730000
  Q     16.010000    8.790000    6.070000
  Q     16.810000    9.020000    6.060000
  Q     13.440000    2.940000    3.340000
  Q     12.550000    4.000000    4.220000
  Q     12.910000    3.210000    3.970000
  Q      2.610000   11.160000    3.540000
  Q      3.470000   10.280000    2.740000
  Q      3.340000   10.960000    3.190000
  Q     16.770000   15.280000    8.470000
  Q     16.750000   13.800000    8.740000
  Q     17.120000   14.540000    8.630000
  Q      3.520000    6.900000    9.920000
  Q      2.450000    5.810000    9.530000
  Q      3.140000    6.280000    9.440000
  Q     19.910000   14.140000   10.690000
  Q     18.530000   14.430000   10.180000
  Q     19.090000   14.260000   10.760000
  Q     16.270000   11.850000   20.400000
  Q     15.100000   12.770000   19.880000
  Q     15.730000   12.500000   20.400000
  Q      4.070000   12.030000    8.110000
  Q      3.240000   10.720000    7.910000
  Q      3.490000   11.520000    7.710000
  Q     14.640000    8.510000    0.630000
  Q     14.920000   10.020000    1.170000
  Q     14.470000    9.330000    0.820000
  Q     13.620000    6.610000   16.640000
  Q     12.060000    6.650000   16.290000
  Q     12.780000    6.770000   16.750000
  Q     11.810000    3.090000   14.280000
  Q     12.290000    4.430000   13.590000
  Q     12.360000    3.570000   13.840000
  Q     18.300000    5.320000   15.130000
  Q     19.370000    4.330000   14.770000
  Q     18.720000    4.610000   15.190000
  Q      4.960000    4.530000    4.470000
  Q      4.560000    4.470000    6.030000
  Q      4.540000    4.740000    5.190000
  Q      4.290000   13.050000   12.290000
  Q      3.190000   13.830000   11.490000
  Q      3.850000   13.270000   11.610000
  Q      2.260000   12.060000   15.710000
  Q      1.940000   10.700000   15.360000
  Q      2.480000   11.280000   15.470000
  Q     15.910000    3.310000    9.460000
  Q     15.010000    4.150000   10.400000
  Q     15.470000    3.500000   10.150000
  Q      8.930000   21.220000   16.530000
  Q      9.350000   20.990000   14.960000
  Q      8.900000   21.310000   15.640000
  Q     15.760000    2.700000   12.200000
  Q     16.110000    2.840000   13.700000
  Q     16.180000    2.550000   12.920000
  Q     15.590000   14.540000    3.400000
  Q     14.100000   14.720000    3.590000
  Q     14.840000   14.950000    3.330000
  Q      6.290000    3.110000    2.900000
  Q      6.240000    4.650000    2.520000
  Q      6.320000    3.970000    3.040000
  Q     12.470000    8.820000    3.730000
  Q     12.890000    8.730000    2.300000
  Q     12.320000    8.740000    2.900000
  Q      4.850000    8.290000   14.250000
  Q      6.190000    8.710000   13.520000
  Q      5.520000    8.790000   14.020000
  Q      7.530000   16.810000    8.010000
  Q      7.380000   16.950000    9.460000
  Q      7.570000   17.230000    8.700000
  Q     10.290000    7.350000   21.440000
  Q     11.520000    7.180000   20.610000
  Q     10.720000    7.360000   20.750000
  Q      6.220000   19.580000   18.230000
  Q      7.390000   18.620000   18.800000
  Q      6.690000   18.840000   18.340000
  Q     20.850000    8.180000   11.380000
  Q     21.430000    7.000000   12.270000
  Q     20.970000    7.700000   12.080000
  Q     12.960000   12.860000    1.640000
  Q     14.130000   14.040000    1.590000
  Q     13.540000   13.440000    1.290000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.487741   21.032652   24.320775
   1 H     1.0000    0     1.008   24.131803   19.898816   23.697166
   2 H     1.0000    0     1.008   21.901926   20.106686   26.059323
   3 C     6.0000    0    12.011   20.541323   21.164933   22.204282
   4 H     1.0000    0     1.008   19.010645   22.260974   22.752303
   5 H     1.0000    0     1.008   21.316111   22.242077   20.635809
   6 C     6.0000    0    12.011   19.766535   18.557111   21.335008
   7 H     1.0000    0     1.008   18.405933   17.612248   22.714508
   8 H     1.0000    0     1.008   21.448392   17.479967   21.202727
   9 C     6.0000    0    12.011   18.651597   18.689391   18.727186
  10 H     1.0000    0     1.008   17.196508   20.087789   18.670494
  11 H     1.0000    0     1.008   17.952398   16.856357   18.349241
  12 O     8.0000    0    15.999   20.522426   19.369693   16.856357
  13 H     1.0000    0     1.008   19.728741   18.746083   15.268987
  14 O     8.0000    0    15.999   23.130248   23.659371   24.849899
  15 H     1.0000    0     1.008   21.788542   24.471953   25.756967
  16 O     8.0000    0    15.999   18.916159   26.248296   25.511303
  17 H     1.0000    0     1.008   17.479967   26.437269   26.777419
  18 H     1.0000    0     1.008   19.955508   27.778974   25.738070
  19 O     8.0000    0    15.999   17.234302   16.346131   28.572659
  20 H     1.0000    0     1.008   17.933501   17.876809   29.252961
  21 H     1.0000    0     1.008   18.387035   15.061117   29.177372
  22 O     8.0000    0    15.999   18.462624   12.339912   20.371248
  23 H     1.0000    0     1.008   17.612248   12.207631   18.727186
  24 H     1.0000    0     1.008   17.536659   11.829686   21.864131
  25 O     8.0000    0    15.999   23.130248   11.867480   18.349241
  26 H     1.0000    0     1.008   21.599570   12.566679   19.105131
  27 H     1.0000    0     1.008   22.657816   11.017103   16.742974
  28 O     8.0000    0    15.999   15.117809   24.018419   15.873700
  29 H     1.0000    0     1.008   16.119364   24.585337   17.177611
  30 H     1.0000    0     1.008   15.004426   25.549097   14.872145
  31 O     8.0000    0    15.999   18.462624   32.881235   23.583782
  32 H     1.0000    0     1.008   18.689391   33.164694   21.769645
  33 H     1.0000    0     1.008   20.144481   32.295420   24.264084
  34 O     8.0000    0    15.999   23.300323    8.522665   14.210741
  35 H     1.0000    0     1.008   24.831001    7.728980   13.606028
  36 H     1.0000    0     1.008   22.620022    9.240761   12.698960
  37 O     8.0000    0    15.999   22.620022   30.632461   27.041981
  38 H     1.0000    0     1.008   23.942830   30.670255   28.194714
  39 H     1.0000    0     1.008   23.073556   30.122235   25.341227
  40 O     8.0000    0    15.999   27.004186    9.977754   21.410597
  41 H     1.0000    0     1.008   28.138022   11.319460   21.523981
  42 H     1.0000    0     1.008   25.511303   10.431288   20.446837
  43 O     8.0000    0    15.999   18.859467   21.108241   30.386796
  44 H     1.0000    0     1.008   20.031097   22.449946   30.745844
  45 H     1.0000    0     1.008   17.895706   20.862577   31.936372
  46 O     8.0000    0    15.999   17.933501   31.180481   29.555317
  47 H     1.0000    0     1.008   17.593350   29.763187   30.708050
  48 H     1.0000    0     1.008   19.256309   30.575769   28.591556
  49 O     8.0000    0    15.999   14.607583   13.473747   33.448153
  50 H     1.0000    0     1.008   15.571343   14.361919   32.163139
  51 H     1.0000    0     1.008   13.492645   12.472192   32.427700
  52 O     8.0000    0    15.999   15.817008   13.908384   15.476857
  53 H     1.0000    0     1.008   15.193398   12.302117   14.853247
  54 H     1.0000    0     1.008   14.361919   14.796556   16.213850
  55 O     8.0000    0    15.999   23.281426   18.009090   30.330104
  56 H     1.0000    0     1.008   23.527090   16.478412   31.369454
  57 H     1.0000    0     1.008   21.712953   18.519316   30.802536
  58 O     8.0000    0    15.999   22.260974   15.174501   11.149384
  59 H     1.0000    0     1.008   20.768090   16.138261   11.584021
  60 H     1.0000    0     1.008   23.394810   15.325679   12.528884
  61 O     8.0000    0    15.999   27.495515   25.908145   23.734960
  62 H     1.0000    0     1.008   25.794762   25.738070   24.566440
  63 H     1.0000    0     1.008   28.005741   27.514413   24.301878
  64 O     8.0000    0    15.999   17.763426   17.517761   12.509987
  65 H     1.0000    0     1.008   16.516206   18.840570   12.642268
  66 H     1.0000    0     1.008   17.045330   16.081569   13.587131
  67 O     8.0000    0    15.999   10.355699   22.525536   17.479967
  68 H     1.0000    0     1.008   11.924172   23.224734   16.894152
  69 H     1.0000    0     1.008    9.769884   23.772755   18.746083
  70 O     8.0000    0    15.999   14.815453   26.607344   28.931707
  71 H     1.0000    0     1.008   13.587131   27.778974   28.345892
  72 H     1.0000    0     1.008   13.851693   25.719173   30.065543
  73 O     8.0000    0    15.999   28.818324   17.971296   22.790097
  74 H     1.0000    0     1.008   28.893913   18.349241   24.547542
  75 H     1.0000    0     1.008   29.007296   19.558665   21.807440
  76 O     8.0000    0    15.999   21.675159   11.357254   24.868796
  77 H     1.0000    0     1.008   21.164933   11.565124   23.054659
  78 H     1.0000    0     1.008   23.243631   12.283220   25.171152
  79 O     8.0000    0    15.999   19.672049   28.704940   17.158713
  80 H     1.0000    0     1.008   19.804330   30.481283   17.612248
  81 H     1.0000    0     1.008   18.349241   28.043536   18.179165
  82 O     8.0000    0    15.999   22.563330   23.545988   14.985528
  83 H     1.0000    0     1.008   23.640474   24.434159   16.138261
  84 H     1.0000    0     1.008   22.204282   21.977515   15.873700
  85 O     8.0000    0    15.999   12.037555   12.925727   21.788542
  86 H     1.0000    0     1.008   12.547782   11.187179   21.486186
  87 H     1.0000    0     1.008   13.473747   13.738309   22.733405
  88 O     8.0000    0    15.999   13.530439   20.975960   11.999761
  89 H     1.0000    0     1.008   12.812343   21.316111   10.431288
  90 H     1.0000    0     1.008   14.758761   22.317666   12.245425
  91 O     8.0000    0    15.999   25.624686   18.027987   17.744528
  92 H     1.0000    0     1.008   23.923933   17.744528   18.216960
  93 H     1.0000    0     1.008   26.626241   17.423275   19.124028
  94 O     8.0000    0    15.999   28.138022   18.538213   28.081330
  95 H     1.0000    0     1.008   29.328550   19.709844   28.799426
  96 H     1.0000    0     1.008   26.493960   19.142926   28.497070
  97 O     8.0000    0    15.999   20.805885    5.725870   18.330343
  98 H     1.0000    0     1.008   22.034207    4.686521   19.124028
  99 H     1.0000    0     1.008   21.429494    6.916398   17.026432
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 161 Q     0.6645    0     0.000   18.972850   16.402823   36.282742
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 266 Q     0.6645    0     0.000   17.763426   34.544194   17.650042
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 269 Q     0.6645    0     0.000    8.106925   22.204282   27.268748
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 271 Q     0.6645    0     0.000   25.530200    7.256548   37.737831
 272 Q     0.6645    0     0.000   26.134912   10.015549   37.775625
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 518 Q     0.6645    0     0.000   29.158474    9.675398   11.319460
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 520 Q     0.6645    0     0.000   17.990193   34.071762   38.739386
 521 Q     0.6645    0     0.000   17.725631   35.980386   36.509509
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 523 Q     0.6645    0     0.000   20.144481   12.547782    3.817247
 524 Q     0.6645    0     0.000   18.311446   10.431288    3.061356
 525 Q    -1.3290    0     0.000   19.256309   11.678508    2.834589
 526 Q     0.6645    0     0.000   22.884583   33.750509   31.822988
 527 Q     0.6645    0     0.000   20.220070   33.712714   30.689152
 528 Q    -1.3290    0     0.000   21.505083   34.374118   31.463940
 529 Q     0.6645    0     0.000   10.960412   25.870351    8.579357
 530 Q     0.6645    0     0.000   13.228083   26.947495    7.313240
 531 Q    -1.3290    0     0.000   11.829686   27.079775    8.106925
 532 Q     0.6645    0     0.000   32.654468   17.328789   12.717857
 533 Q     0.6645    0     0.000   30.254515   16.610693   11.470638
 534 Q    -1.3290    0     0.000   31.766296   17.045330   11.451740
 535 Q     0.6645    0     0.000   25.397919    5.555795    6.311685
 536 Q     0.6645    0     0.000   23.716063    7.558905    7.974644
 537 Q    -1.3290    0     0.000   24.396364    6.066021    7.502213
 538 Q     0.6645    0     0.000    4.932185   21.089344    6.689631
 539 Q     0.6645    0     0.000    6.557350   19.426385    5.177850
 540 Q    -1.3290    0     0.000    6.311685   20.711398    6.028226
 541 Q     0.6645    0     0.000   31.690707   28.875015   16.005980
 542 Q     0.6645    0     0.000   31.652913   26.078221   16.516206
 543 Q    -1.3290    0     0.000   32.352111   27.476618   16.308337
 544 Q     0.6645    0     0.000    6.651836   13.039110   18.746083
 545 Q     0.6645    0     0.000    4.629829   10.979309   18.009090
 546 Q    -1.3290    0     0.000    5.933740   11.867480   17.839015
 547 Q     0.6645    0     0.000   37.624447   26.720728   20.201172
 548 Q     0.6645    0     0.000   35.016625   27.268748   19.237412
 549 Q    -1.3290    0     0.000   36.074872   26.947495   20.333453
 550 Q     0.6645    0     0.000   30.745844   22.393255   38.550413
 551 Q     0.6645    0     0.000   28.534865   24.131803   37.567756
 552 Q    -1.3290    0     0.000   29.725392   23.621577   38.550413
 553 Q     0.6645    0     0.000    7.691185   22.733405   15.325679
 554 Q     0.6645    0     0.000    6.122713   20.257864   14.947734
 555 Q    -1.3290    0     0.000    6.595144   21.769645   14.569788
 556 Q     0.6645    0     0.000   27.665591   16.081569    1.190527
 557 Q     0.6645    0     0.000   28.194714   18.935056    2.210980
 558 Q    -1.3290    0     0.000   27.344337   17.631145    1.549575
 559 Q     0.6645    0     0.000   25.738070   12.491090   31.445043
 560 Q     0.6645    0     0.000   22.790097   12.566679   30.783639
 561 Q    -1.3290    0     0.000   24.150700   12.793446   31.652913
 562 Q     0.6645    0     0.000   22.317666    5.839254   26.985289
 563 Q     0.6645    0     0.000   23.224734    8.371487   25.681378
 564 Q    -1.3290    0     0.000   23.357015    6.746322   26.153810
 565 Q     0.6645    0     0.000   34.581988   10.053343   28.591556
 566 Q     0.6645    0     0.000   36.603995    8.182514   27.911255
 567 Q    -1.3290    0     0.000   35.375673    8.711637   28.704940
 568 Q     0.6645    0     0.000    9.373042    8.560459    8.447076
 569 Q     0.6645    0     0.000    8.617151    8.447076   11.395049
 570 Q    -1.3290    0     0.000    8.579357    8.957302    9.807679
 571 Q     0.6645    0     0.000    8.106925   24.660926   23.224734
 572 Q     0.6645    0     0.000    6.028226   26.134912   21.712953
 573 Q    -1.3290    0     0.000    7.275446   25.076666   21.939720
 574 Q     0.6645    0     0.000    4.270781   22.790097   29.687598
 575 Q     0.6645    0     0.000    3.666069   20.220070   29.026193
 576 Q    -1.3290    0     0.000    4.686521   21.316111   29.234063
 577 Q     0.6645    0     0.000   30.065543    6.254994   17.876809
 578 Q     0.6645    0     0.000   28.364789    7.842363   19.653152
 579 Q    -1.3290    0     0.000   29.234063    6.614041   19.180720
 580 Q     0.6645    0     0.000   16.875254   40.099989   31.237173
 581 Q     0.6645    0     0.000   17.668939   39.665352   28.270303
 582 Q    -1.3290    0     0.000   16.818563   40.270064   29.555317
 583 Q     0.6645    0     0.000   29.782084    5.102261   23.054659
 584 Q     0.6645    0     0.000   30.443488    5.366822   25.889248
 585 Q    -1.3290    0     0.000   30.575769    4.818802   24.415262
 586 Q     0.6645    0     0.000   29.460830   27.476618    6.425069
 587 Q     0.6645    0     0.000   26.645138   27.816769    6.784117
 588 Q    -1.3290    0     0.000   28.043536   28.251406    6.292788
 589 Q     0.6645    0     0.000   11.886377    5.877048    5.480206
 590 Q     0.6645    0     0.000   11.791891    8.787227    4.762110
 591 Q    -1.3290    0     0.000   11.943069    7.502213    5.744767
 592 Q     0.6645    0     0.000   23.564885   16.667385    7.048678
 593 Q     0.6645    0     0.000   24.358570   16.497309    4.346370
 594 Q    -1.3290    0     0.000   23.281426   16.516206    5.480206
 595 Q     0.6645    0     0.000    9.165172   15.665830   26.928597
 596 Q     0.6645    0     0.000   11.697405   16.459515   25.549097
 597 Q    -1.3290    0     0.000   10.431288   16.610693   26.493960
 598 Q     0.6645    0     0.000   14.229638   31.766296   15.136706
 599 Q     0.6645    0     0.000   13.946179   32.030858   17.876809
 600 Q    -1.3290    0     0.000   14.305227   32.559981   16.440617
 601 Q     0.6645    0     0.000   19.445282   13.889487   40.515728
 602 Q     0.6645    0     0.000   21.769645   13.568234   38.947256
 603 Q    -1.3290    0     0.000   20.257864   13.908384   39.211817
 604 Q     0.6645    0     0.000   11.754097   37.000838   34.449707
 605 Q     0.6645    0     0.000   13.965076   35.186701   35.526851
 606 Q    -1.3290    0     0.000   12.642268   35.602440   34.657577
 607 Q     0.6645    0     0.000   39.400790   15.457960   21.505083
 608 Q     0.6645    0     0.000   40.496831   13.228083   23.186940
 609 Q    -1.3290    0     0.000   39.627557   14.550891   22.827892
 610 Q     0.6645    0     0.000   24.490851   24.301878    3.099151
 611 Q     0.6645    0     0.000   26.701830   26.531755    3.004665
 612 Q    -1.3290    0     0.000   25.586892   25.397919    2.437747

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.107158525235     0.00000000     0.00000000
 H      1   2   0     1.087474137624   103.41340785     0.00000000
 C      1   2   3     1.523220272974   109.70025062   234.77668597
 H      4   1   2     1.037593369293   110.36858579   181.39890651
 H      4   1   2     1.087152243248   109.29550224   293.27799983
 C      4   1   2     1.511323922923   111.42472170    55.57030049
 H      7   4   1     1.140745370361   112.12783387    76.48877989
 H      7   4   1     1.059197809665   106.47203466   316.53325985
 C      7   4   1     1.502464641847   110.09323547   200.74896068
 H     10   7   4     1.068363234111   109.94291094   308.16936447
 H     10   7   4     1.057260611202   105.57085785   186.93914118
 O     10   7   4     1.445614056379   111.81974723    67.58656161
 H     13  10   7     0.995439601382   101.91089495   159.09827873
 O      1   2   3     1.458115221785   112.99296211   118.27434395
 H     15   1   2     0.958853482029   110.54675348   193.83160830
 O     16  15   1     1.791898434622   145.79623761   270.20883265
 H     17  16  15     1.018086440338   129.56913597   157.18155038
 H     17  16  15     0.986407623653    87.07485070   264.02006641
 O      8   7   4     3.231609506113   145.67340065   313.81933110
 H     20   8   7     0.960520692125    96.36094601    34.04007511
 H     20   8   7     0.967935948294   109.99150271   287.64335357
 O     12  10   7     2.632470322720   136.06904244   346.26742576
 H     23  12  10     0.981987779965    69.97736535   190.96828231
 H     23  12  10     0.968039255402   122.20937827    79.67578191
 O     23  12  10     2.703386764782    90.96214224   284.36676281
 H     26  23  12     0.976217188949    17.19031224    33.42932967
 H     26  23  12     0.993730345718    98.66002744   267.96355842
 O     11  10   7     2.779712215320   144.93041559   137.80132321
 H     29  11  10     0.920326029187    67.47082525   258.77962854
 H     29  11  10     0.969845348496   160.11784882   312.19622820
 O     19  17  16     3.035407715613   122.65770953   151.96793289
 H     32  19  17     0.979030132325   118.20644532   284.05531241
 H     32  19  17     1.008860743611    50.43607042   195.08407845
 O     28  26  23     1.911439248315   150.18291308   220.60240984
 H     35  28  26     0.966902270139   132.92153381   332.10485148
 H     35  28  26     0.956033472217   104.19111608   209.92327030
 O     34  32  19     2.156710458082   154.74802084   307.66121408
 H     38  34  32     0.928708781050   153.73082444   244.37312377
 H     38  34  32     0.969793792515    68.36924397   140.52593486
 O     26  23  12     2.797659736280   118.25266066   135.39781030
 H     41  26  23     0.931504159948   103.69982547   243.60743848
 H     41  26  23     0.970463806641     8.42907414    45.57184481
 O     21  20   8     1.877285274006   171.29498984    73.84533024
 H     44  21  20     0.961561230500   154.69392706   217.26927978
 H     44  21  20     0.974371592361    90.62021379    86.43221675
 O     38  34  32     2.829028101663    75.29395476   350.94548237
 H     47  38  34     0.983361581515   111.95692141   143.13840977
 H     47  38  34     0.923309265631    16.29816752    86.14933804
 O     22  20   8     3.132602751707    91.40600612   203.46686506
 H     50  22  20     0.971287804927    14.05274553   333.21273958
 H     50  22  20     0.959479025305    97.74005503    79.01082615
 O     24  23  12     2.161226503632   151.26260587   351.20098186
 H     53  24  23     0.969690672328    93.17573124   190.91984868
 H     53  24  23     0.982802116400   103.16313931   298.90706864
 O      3   1   2     2.621564418434   147.21642185    42.81724069
 H     56   3   1     0.987674035297   149.76374967   253.64778235
 H     56   3   1     0.907909687139    81.77269533   153.56561604
 O     14  13  10     3.181210461444   126.69094530   231.68036770
 H     59  14  13     0.968039255402    34.95809191   182.88355856
 H     59  14  13     0.948314293892    71.87291804     5.46776967
 O     15   1   2     2.664638812297   125.82790411    10.51161561
 H     62  15   1     1.005832988125    24.14505690   192.16261904
 H     62  15   1     0.940956959696   125.56170329   190.34449025
 O     60  59  14     1.816892952268   171.85916310   256.33130500
 H     65  60  59     0.964624279189   155.49089936   193.19255686
 H     65  60  59     1.023181313356   100.18426543    20.06918736
 O     29  11  10     2.774346769962    89.04005824   143.62116378
 H     68  29  11     0.960156237286     6.36232014   156.38768021
 H     68  29  11     0.990252493054   107.56932869   106.29304525
 O     18  17  16     1.815433832449   176.29228796   265.86211642
 H     71  18  17     0.950263121456   111.02366574   268.08607245
 H     71  18  17     0.917060521449   144.82185365    57.02330617
 O      2   1   3     2.724187952400   166.11695925   266.39697679
 H     74   2   1     0.952102935611    77.73026029    45.04442769
 H     74   2   1     0.992975326985    82.36923510   293.36296452
 O     25  23  12     2.717848413727    95.46349461   245.20681677
 H     77  25  23     1.003294572895    38.12098672   347.66060641
 H     77  25  23     0.977036335046   137.23897415    41.50561259
 O     30  29  11     2.878697622190   128.34119360   139.11993430
 H     80  30  29     0.972676719162   141.07675202    96.85725868
 H     80  30  29     0.950841732361    40.40232105   134.17245699
 O     13  10   7     2.651527861441   137.91879499   274.98313440
 H     83  13  10     0.958070978581   114.42401024    69.53869105
 H     83  13  10     0.972573904647    13.75967518   105.88866668
 O     25  23  12     2.967507371516   115.52179997    47.77286968
 H     86  25  23     0.972059668950    62.92592861   103.32209251
 H     86  25  23     1.006230589875    48.40722212   253.64667405
 O     66  65  60     1.972029411545   162.08167795    98.61558990
 H     89  66  65     0.930430008115   126.29044178   327.04364478
 H     89  66  65     0.971339281611    81.93014131   224.87686833
 O     13  10   7     2.831077533378   118.48818619    28.66269597
 H     92  13  10     0.946044396421    34.54823139    16.01275196
 H     92  13  10     0.957183368013   137.60593190   347.52940144
 O     75  74   2     1.914915141723   162.95370018    51.42697802
 H     95  75  74     0.962133046933   106.41339573   187.93158214
 H     95  75  74     0.952732911156   115.70805845   306.46629494
 O     35  28  26     2.947066337903    75.43722063    81.09728698
 H     98  35  28     0.949420876113   108.15010405   251.61792792
 H     98  35  28     0.990908673895    10.41062383    37.38767727
 O     82  80  30     1.797692965998   162.95051086   122.13058928
 H    101  82  80     1.006429331846   107.99702703   123.43361882
 H    101  82  80     1.004689006609   127.02973466   350.02872832
 O     88  86  25     1.768191166136   154.97638110   149.39937489
 H    104  88  86     0.948999473129   110.34870632   337.38186266
 H    104  88  86     0.966488489326   125.81424327   119.47624421
 O     31  29  11     2.269845809741   178.27346894   215.15207937
 H    107  31  29     1.038556690797    96.85333393   157.13336555
 H    107  31  29     0.956399498118   103.30514657   278.81780602
 O     22  20   8     1.734070356127   156.43528482   272.74375022
 H    110  22  20     0.947048045244   150.33464118   288.88569481
 H    110  22  20     0.975858596314    93.39461759    84.37231239
 Q    108 107  31     2.647376059422   154.97298954    49.34326894
 Q    113 108 107     1.558492861710    56.34241812   248.16997176
 Q    113 108 107     0.840059521701    37.18915277   223.18262311
 Q     96  95  75     4.574374274149   144.11731725   236.87706933
 Q    116  96  95     1.578797010385   114.20376096   151.15600961
 Q    117 116  96     0.863770802933    24.14616702   260.92231476
 Q     54  53  24     5.833438094297   176.45388799   164.26251714
 Q    119  54  53     1.428915672809   105.71936762   166.81478045
 Q    119  54  53     0.809258920247    82.34307033   150.96403999
 Q     87  86  25     2.544032232500   160.68082779     3.59410897
 Q    122  87  86     1.580158219926    63.03566206   241.53599792
 Q    123 122  87     0.854458893101    23.98445276   352.92552894
 Q     50  22  20     3.220947065694    95.95953788   335.74473184
 Q    125  50  22     1.521906698849    32.91937346   283.63053066
 Q    126 125  50     0.827405583738    25.83260860   204.74978887
 Q     42  41  26     4.366027943108   121.02883170   265.43633829
 Q    128  42  41     1.700117642988   103.43166785    57.98149612
 Q    129 128  42     0.884646822184    18.41363352   120.47572908
 Q     37  35  28     3.923544316049   110.18328165   199.86418503
 Q    131  37  35     1.516871781002   168.03901313     2.17828946
 Q    131  37  35     0.811972905952   154.75321430    74.76737629
 Q     54  53  24     3.138375375891    95.06734076   167.97833757
 Q    134  54  53     1.547740288291    99.15931157   205.45747901
 Q    134  54  53     0.847643793111   102.24250169   230.14963670
 Q     90  89  66     4.416729559301   113.71389662   350.15318488
 Q    137  90  89     1.524795068198   136.79605360     9.16188206
 Q    137  90  89     0.832165848855   161.32308775    22.39403761
 Q     64  62  15     3.839973958245   113.19463998   162.20351106
 Q    140  64  62     1.404741969189    48.80825258   174.49623481
 Q    140  64  62     0.786129760281    60.80240566   207.78079647
 Q     72  71  18     5.149961164902   155.11923613   226.77434226
 Q    143  72  71     1.505024916737    31.55316029   101.69228568
 Q    144 143  72     0.832586331860    25.62677376    81.72731405
 Q     61  59  14     2.080721028874    81.46048563   271.67744408
 Q    146  61  59     1.578955350857   154.08498457   204.54026147
 Q    146  61  59     0.858603517347   176.95980118   245.46172539
 Q    118 117 116     2.152649530230    87.79624195   127.24272529
 Q    149 118 117     1.525876797124   111.32128284   312.09573908
 Q    149 118 117     0.838749068554   138.45384890   315.83963857
 Q    135 134  54     3.616158182381    86.30594148   204.05852468
 Q    152 135 134     1.442047155956   135.38151775   206.98668538
 Q    153 152 135     0.809135340966    27.69865867   328.30128800
 Q    109 107  31     2.577537584595    81.34188491    90.45594431
 Q    155 109 107     1.501532550430   124.72237057   227.21941873
 Q    156 155 109     0.819939022123    26.29189369   141.83787646
 Q     86  25  23     4.497132419665   137.97965778   201.05907146
 Q    158  86  25     1.533753565603   106.31993584   343.66728800
 Q    159 158  86     0.833666600027    24.77004899   116.81183271
 Q    126 125  50     2.246085483680   124.53529701   174.21576956
 Q    161 126 125     1.568311193609    94.37964994   180.01035737
 Q    161 126 125     0.854458893101   106.11805802   201.00720324
 Q    144 143  72     2.418119103766    95.05233638   343.57899419
 Q    164 144 143     1.482632793378   120.17747317   265.62381256
 Q    164 144 143     0.821522975942   141.50543395   286.17242578
 Q    115 113 108     1.961020142681    89.46437904   254.84131408
 Q    167 115 113     1.437358688706   132.23920456   124.24185863
 Q    167 115 113     0.794292137692   155.00994632    93.71294691
 Q    109 107  31     3.945643166836   118.91353219   199.07557965
 Q    170 109 107     1.584108582137    18.08034849   170.00406035
 Q    170 109 107     0.867409937688    13.43721001   270.97858437
 Q    156 155 109     4.275242683170   133.81168716   169.25345253
 Q    173 156 155     1.499966666296    46.46212695   328.64869884
 Q    173 156 155     0.827103379270    45.99457132   292.35698726
 Q    162 161 126     2.927541630789   136.24662558   314.01210865
 Q    176 162 161     1.512018518405    95.97924199    56.30474338
 Q    177 176 162     0.817435012707    26.06218000   169.31390423
 Q    105 104  88     2.368248297793   123.78908839    46.56776477
 Q    179 105 104     1.545218431161    76.65910020   213.88072462
 Q    179 105 104     0.852877482409    56.82651434   195.71158230
 Q    144 143  72     2.277301034119   160.86870821    59.23677719
 Q    182 144 143     1.680416615010    79.24684362   347.89214112
 Q    183 182 144     0.880624778211    20.77495926   203.46315183
 Q     68  29  11     2.268876373891    83.80108155   302.30993055
 Q    185  68  29     1.580253144278   142.43472947   187.30990901
 Q    186 185  68     0.836062198643    23.37029835   274.26829881
 Q    151 149 118     2.330514964552   103.27644204   233.29248282
 Q    188 151 149     1.609254485779   138.13066708   277.84823209
 Q    188 151 149     0.869195029898   156.22046061   251.22347973
 Q     39  38  34     4.290000000000   122.25329942    23.16975452
 Q    191  39  38     1.585433694609    57.28848953   357.81881305
 Q    191  39  38     0.871033868457    66.01958851   331.48622377
 Q    192 191  39     3.092458568841    99.10199668    93.10723647
 Q    194 192 191     1.544797721386    97.02903751    68.79346014
 Q    194 192 191     0.845281018360   119.53542777    78.00316851
 Q    137  90  89     2.652753286682    49.12695214   292.56587454
 Q    197 137  90     1.485126257259    59.63384936   316.79732008
 Q    198 197 137     0.827768083463    26.30912193    48.42149153
 Q    174 173 156     2.024697508271    83.85677153   205.25227819
 Q    200 174 173     1.665472905814   114.12378111   222.50967081
 Q    200 174 173     0.875157128749   120.48042475   199.94138034
 Q     39  38  34     2.738777099364   141.33080334   124.35525305
 Q    203  39  38     1.551612064918    74.41791801   205.35731315
 Q    203  39  38     0.844748483278    67.92202558   229.49634303
 Q     83  13  10     1.704523393797    98.74056588   248.51573000
 Q    206  83  13     1.448102206338   133.07326618   321.40047258
 Q    206  83  13     0.818107572389   158.08322438   347.04510441
 Q    159 158  86     2.621526272994    87.54255812   288.53083032
 Q    209 159 158     1.530065358081   106.84868896    90.82131018
 Q    209 159 158     0.841961994392    80.79194876    91.13108394
 Q     57  56   3     4.113453536871   139.38200677   170.71249351
 Q    212  57  56     1.626161123628    30.54311825   171.69543410
 Q    212  57  56     0.855394645763    50.90655420   162.22511497
 Q    165 164 144     2.716210595664   145.69959898   267.23210496
 Q    215 165 164     1.564768353463    76.69399756   207.79496343
 Q    215 165 164     0.851469318296    52.72216400   212.04016885
 Q    156 155 109     4.775583733953   154.88385971   312.93825885
 Q    218 156 155     1.649393828047    60.62554287    97.93471603
 Q    218 156 155     0.871492971859    81.46333611    92.42925684
 Q    203  39  38     3.251507342757   152.17476938   331.69140111
 Q    221 203  39     1.507514510710   134.84117106   119.81667426
 Q    222 221 203     0.822253002427    27.75931036   270.87110183
 Q     56   3   1     3.520383501836   123.56421521    71.27001249
 Q    224  56   3     1.490536816050    54.76780227   313.92517049
 Q    225 224  56     0.805667425182    26.43641905   184.93552443
 Q    122  87  86     2.627356085497   134.17123503    68.21686729
 Q    227 122  87     1.626068879230    50.41987879   216.95267428
 Q    228 227 122     0.861278120005    22.13271621   352.36922767
 Q    222 221 203     3.182797511624   129.95063628   308.86605109
 Q    230 222 221     1.647634668244   139.40528562   237.80673046
 Q    230 222 221     0.878236870098   129.81422928   264.71196865
 Q    111 110  22     4.025754587652   138.80127081    68.74527978
 Q    233 111 110     1.532318504750    81.80225741    22.11133432
 Q    234 233 111     0.840595027347    24.89223279     6.30396387
 Q    221 203  39     4.114960510139    73.41412064   178.97568023
 Q    236 221 203     1.615580391067    65.48580383    93.41585199
 Q    236 221 203     0.868389313615    81.36185335    76.03270396
 Q    121 119  54     2.609635989942    92.04334756    61.82008274
 Q    239 121 119     1.583698203573   114.27813223    60.01004672
 Q    240 239 121     0.855219270129    24.18801561   227.37596978
 Q    197 137  90     2.089258241578    63.24739040   187.62366869
 Q    242 197 137     1.520065788050   104.63683516   247.26759251
 Q    243 242 197     0.838927887247    25.61454417   248.71179479
 Q    139 137  90     1.895310001029    84.91113012   100.85876935
 Q    245 139 137     1.611800235761   148.26041133   102.34669373
 Q    246 245 139     0.871435597161    22.37846976   205.74871402
 Q    142 140  64     3.458063041646   109.66443536   187.93565496
 Q    248 142 140     1.494924747270     6.79802491   148.33007581
 Q    249 248 142     0.830602191184    27.81714896   235.04437290
 Q    243 242 197     3.692384053698   118.69028939   207.61236959
 Q    251 243 242     1.599593698412    60.95493659   176.64142457
 Q    251 243 242     0.873212459829    75.36935022   197.53815644
 Q    135 134  54     3.401484969833    86.98941436   298.87735814
 Q    254 135 134     1.467344540318    79.20640790    73.69557403
 Q    255 254 135     0.813941029805    27.30041118   260.23935809
 Q    256 255 254     1.962651268056   116.79723013   124.35426594
 Q    257 256 255     1.629079494684   141.95582152    62.13761733
 Q    257 256 255     0.877781293945   164.16479457    66.14396073
 Q    210 209 159     2.530553299182   135.28626469   159.31208941
 Q    260 210 209     1.528855781295    65.63641349   303.78234945
 Q    261 260 210     0.829819257429    25.63462167   320.06861305
 Q    147 146  61     2.090669749147   163.96878604   341.88787069
 Q    263 147 146     1.555538491970    72.44328877    54.72957877
 Q    263 147 146     0.828130424511    68.56901713    78.56944420
 Q     33  32  19     2.297128642458   143.52397282   219.10282236
 Q    266  33  32     1.533036203095    72.63915110   215.27835591
 Q    266  33  32     0.829759001156    56.97549507   192.10771345
 Q    179 105 104     2.140887666366    87.78792300   116.40353923
 Q    269 179 105     1.591760032166   108.62584939   209.97997247
 Q    269 179 105     0.851528038294   126.72798914   194.31435343
 Q    214 212  57     3.370415404665   117.13456244   153.00707510
 Q    272 214 212     1.494790955284    12.61737518   341.79411907
 Q    273 272 214     0.810308583195    25.24046222   201.10446309
 Q     62  15   1     1.735914744450   102.07202196     6.07284890
 Q    275  62  15     1.619073809312   156.49155102   204.44301249
 Q    276 275  62     0.861162005664    24.21555940   205.03266650
 Q    191  39  38     2.408277392661    95.55498455   134.42463578
 Q    278 191  39     1.548999677211    83.20149479   123.37459389
 Q    278 191  39     0.841308504652    59.46473280   129.39285764
 Q    116  96  95     2.471962782891    83.70377641   317.14552429
 Q    281 116  96     1.444887538876    80.14853233   207.47294349
 Q    282 281 116     0.817006731918    28.61458110    24.00478716
 Q     40  38  34     2.675331755129   159.11162158    56.54497989
 Q    284  40  38     1.512349166033    72.62566755   241.18050376
 Q    285 284  40     0.838927887247    27.81101551     2.25269292
 Q    125  50  22     2.896860369434    85.16898682   154.97251357
 Q    287 125  50     1.419929575718    73.81863308   265.64486245
 Q    288 287 125     0.802371485037    29.31624428   158.69699499
 Q    156 155 109     2.705291111877   110.05383457   329.97374485
 Q    290 156 155     1.492950099635    93.65113818   268.19077125
 Q    291 290 156     0.824742384021    26.50333547   330.37493606
 Q     95  75  74     2.090287061626   124.83473257    67.75721779
 Q    293  95  75     1.618301578817   119.60848415    24.62277844
 Q    294 293  95     0.875328509761    22.73322203   147.32728619
 Q    198 197 137     2.637271317100   177.72728783   255.31556527
 Q    296 198 199     1.620061727219    65.89719660   213.66157774
 Q    297 296 198     0.861278120005    19.93692171     4.51499633
 Q     48  47  38     2.233136807274   130.71047443    49.24318287
 Q    299  48  47     1.498732798066    77.98520228   183.62502380
 Q    300 299  48     0.832466215531    25.85035761   309.73129589
 Q    248 142 140     3.095432118461    84.44865460   189.35458373
 Q    302 248 142     1.548579994705    64.09760781    85.20713867
 Q    303 302 248     0.832225930863    25.30551778   191.46790018
 Q    264 263 147     3.453751583423   105.24203745   197.24889393
 Q    305 264 263     1.502364802570    70.19344604     3.27954147
 Q    306 305 264     0.830060238778    26.15094299     6.56552140
 Q     64  62  15     2.423344795938   139.16740414   249.08107289
 Q    308  64  62     1.526597523907   106.63400335   168.73101280
 Q    308  64  62     0.831203946093    93.84575243   189.79237171
 Q    294 293  95     3.593480207264   133.48489461   226.05186841
 Q    311 294 293     1.592136928785   103.03787387    64.99271872
 Q    312 311 294     0.872582374335    24.35864160   134.27787767
 Q     74   2   1     2.030320171796   150.92959490   151.44536671
 Q    314  74   2     1.555506348428   171.01235593    19.18081807
 Q    315 314  74     0.844570896965    25.25150648   312.66582052
 Q     98  35  28     1.954430863448   102.95629350   123.57689818
 Q    317  98  35     1.475703222196   147.65651760    56.02259958
 Q    318 317  98     0.817129120764    26.39841169   200.99297142
 Q    290 156 155     2.112178969690    99.00227651    82.99088131
 Q    320 290 156     1.569745202254    81.57642388   209.07425759
 Q    320 290 156     0.860813568666    69.21863179   232.71163210
 Q     59  14  13     1.985799587068   143.58911225   123.55651582
 Q    323  59  14     1.548224789880   142.66450389     5.01210891
 Q    324 323  59     0.837794724261    22.51835941   225.31368198
 Q    254 135 134     2.750018181758   136.85569641   250.82886704
 Q    326 254 135     1.513869214959   107.25356877   183.79800130
 Q    326 254 135     0.823953882205   118.18717030   159.31395086
 Q    221 203  39     2.175913601226    72.64678389   290.77091867
 Q    329 221 203     1.596778005861    67.59126599   346.65083642
 Q    329 221 203     0.847407812095    52.67162099   324.28864161
 Q    192 191  39     3.340254481323   117.65494086   252.66603165
 Q    332 192 191     1.489563694509   122.47343468   257.28973116
 Q    332 192 191     0.817496177361   111.48906641   229.79015376
 Q    189 188 151     3.257391594512    92.97434893   282.32448203
 Q    335 189 188     1.423867971407   128.01102527   184.57137276
 Q    335 189 188     0.793536388580   106.19878575   164.46543342
 Q    184 183 182     1.907301759030    88.20539415   247.24752636
 Q    338 184 183     1.655868352255   150.78892177   359.30820262
 Q    339 338 184     0.881476034842    22.03405420   162.49136440
 Q    113 108 107     2.494012830761   165.08364418   298.91797410
 Q    341 113 115     1.547707982793    59.64115884   154.86586654
 Q    342 341 113     0.839583229942    25.90121791    78.38566381
 Q    122  87  86     1.885629868240   115.41261324   150.07839761
 Q    344 122  87     1.516772890053   121.05970596    79.13987071
 Q    344 122  87     0.831745153277   146.05018845    73.27611322
 Q    334 332 192     3.110128614704   116.16392247   324.54736904
 Q    347 334 332     1.464069670473    21.35206322    45.86227001
 Q    347 334 332     0.819328993750    49.58674637    50.58365276
 Q    167 115 113     4.557729697997   117.51578048   253.72942247
 Q    350 167 115     1.601311962111    63.59212797   288.61839486
 Q    351 350 167     0.854868410927    23.64376997    89.04900397
 Q    178 177 176     1.876938997410   103.88553416   247.38178311
 Q    353 178 177     1.490134222142   137.71316398   148.88231385
 Q    354 353 178     0.827405583738    26.18637229   215.42241599
 Q    259 257 256     2.293229164301   108.85395271   175.66942776
 Q    356 259 257     1.531633115338   140.62472011   259.64688771
 Q    357 356 259     0.848351342310    25.50880013   189.13819367
 Q    295 294 293     2.280219287700   126.56676610   198.92238799
 Q    359 295 294     1.566301375853   134.00045186    11.60715553
 Q    360 359 295     0.852877482409    23.51793302   175.15962738
 Q     99  98  35     2.438114025225   133.28198309    86.71373855
 Q    362  99  98     1.567928569802    65.86980236   229.24666664
 Q    362  99  98     0.845517592957    54.72843703   204.94480741
 Q    123 122  87     2.218152384305   155.93554403   191.64496154
 Q    365 123 122     1.526728528587    72.12610299   319.11405348
 Q    365 123 122     0.820975030071    67.23700459   293.65163913
 Q     36  35  28     1.958417728678   149.89098304   187.38629806
 Q    368  36  35     1.580316424011   105.66372236   200.07488108
 Q    369 368  36     0.867352292901    24.58813019   356.10398090
 Q    155 109 107     3.308564643467   121.95544850    73.21486133
 Q    371 155 109     1.489227987919    55.71280190   327.41106513
 Q    372 371 155     0.840119039184    28.74981737    77.01346138
 Q    352 351 350     2.249644416347   105.06330570   183.73868807
 Q    374 352 351     1.491241093854   164.13661092   133.89709387
 Q    374 352 351     0.823711114408   168.14009761   288.91285125
 Q    306 305 264     3.314498453763   127.50464440   287.25098086
 Q    377 306 305     1.359043781488    64.70076293    65.94229757
 Q    378 377 306     0.782879301042    31.77525948    96.42322593
 Q    128  42  41     2.096401679068    81.78719436   260.94725851
 Q    380 128  42     1.563329779669   100.27866933   283.93013859
 Q    381 380 128     0.829759001156    22.87157104    36.44844694
 Q    304 303 302     1.920676963990   112.85758561   136.87019155
 Q    383 304 303     1.568247429457   129.31955843    88.22992729
 Q    384 383 304     0.856562899033    25.45489622   182.82868089
 Q    169 167 115     2.516882992910    95.64083895   283.71914853
 Q    386 169 167     1.597623234683   137.44909270     4.38458725
 Q    387 386 169     0.855686858611    22.41261338    90.54781361
 Q    332 192 191     2.140490597970    87.79169587    35.23767853
 Q    389 332 192     1.582213639178    73.32133066     0.91608247
 Q    389 332 192     0.845458455514    76.32623207    22.76737095
 Q    182 144 143     2.276181012134    72.78862871   144.47981566
 Q    392 182 144     1.615085137075    65.63705156   196.27312016
 Q    392 182 144     0.857962703152    65.20772152   220.20806510
 Q    166 164 144     2.067389658482   114.49561196   188.58483115
 Q    395 166 164     1.636765102267   142.56196308     6.94737109
 Q    395 166 164     0.884364178379   163.72946344    27.85465142
 Q    129 128  42     4.075107360549   155.41321470   221.02822081
 Q    398 129 128     1.564672489692   113.08707399   199.71728933
 Q    399 398 129     0.854926897460    23.94011888   332.77188111
 Q    150 149 118     2.358389280844   105.79948997   305.34885508
 Q    401 150 149     1.544117871148    82.13053365   335.54332175
 Q    402 401 150     0.830903123114    23.34264634   238.86737702
 Q    394 392 182     2.428126850064   108.93784072    81.76890162
 Q    404 394 392     1.493351934408   171.91422849   269.96058010
 Q    404 394 392     0.818657437516   158.37546543    24.88056525
 Q     86  25  23     1.687838854867   154.38450752   320.34577829
 Q    407  86  25     1.484419078293   141.38283262    28.73372507
 Q    407  86  25     0.825287828579   167.51248833    34.26656917
 Q    276 275  62     2.382204861048   129.05991198     8.83845149
 Q    410 276 275     1.550225790006    64.29110931   114.40997619
 Q    410 276 275     0.819939022123    56.09726920   142.57006855
 Q    263 147 146     2.045140581965    97.00974233   304.03212941
 Q    413 263 147     1.602123590738    97.99628955   231.02421269
 Q    413 263 147     0.851997652579    80.85281923   245.32560248
 Q    295 294 293     2.174465451554    89.25344292   249.12984203
 Q    416 295 294     1.570573143792   170.62068338     6.17461229
 Q    417 416 295     0.856679636737    23.60488394    94.73528356
 Q    347 334 332     2.967423124531   122.03030703   208.85373391
 Q    419 347 334     1.554541733116    57.60529481   126.57086141
 Q    420 419 347     0.847230783199    24.19075659   315.31183307
 Q    233 111 110     3.158433155854   103.11485729   268.62580923
 Q    422 233 111     1.576515144234    77.20425216    53.73036261
 Q    422 233 111     0.861684396981    97.45251240    67.72869656
 Q    224  56   3     2.342413285481    80.73038851   134.41609088
 Q    425 224  56     1.535187284992    73.88732063   157.53859039
 Q    425 224  56     0.827707677867    54.14297637   172.95110589
 Q    307 306 305     2.143035230695    84.46424469   128.42606580
 Q    428 307 306     1.577434626221   153.29094181   190.77621801
 Q    428 307 306     0.832406150866   164.75480333   134.43664968
 Q    414 413 263     2.337541443483    85.31630535   268.09069235
 Q    431 414 413     1.561569723067    80.63624087   101.08363324
 Q    432 431 414     0.844570896965    24.63668948   181.21422303
 Q    129 128  42     3.177042650013   116.62726676   156.11817079
 Q    434 129 128     1.459657494072    87.22146949   234.36009105
 Q    434 129 128     0.823711114408   115.37313943   231.24643998
 Q    287 125  50     2.277235165722    88.81957780   108.30623198
 Q    437 287 125     1.530261415576    73.04034284   336.04576649
 Q    437 287 125     0.840357066966    56.14513567   315.74329733
 Q    108 107  31     2.019628678743   100.40725691    88.27678210
 Q    440 108 107     1.514661678396   127.39067372   140.86908216
 Q    440 108 107     0.835523787812   147.85695840   116.11556745
 Q    334 332 192     2.070483035429   128.98714192   262.85126342
 Q    443 334 332     1.510033112220   157.29936187    95.90832269
 Q    443 334 332     0.822070556583   169.87962243   349.43356382
 Q     42  41  26     1.908533468399   106.42188581   102.04885646
 Q    446  42  41     1.461163919620   156.89015489   239.80908384
 Q    447 446  42     0.802122185206    26.58660882   124.71436039
 Q    288 287 125     2.283549868078   120.71592385   310.13025613
 Q    449 288 287     1.550806241927    74.01895982   116.59187246
 Q    450 449 288     0.840297566342    25.82425901   307.47798115
 Q    408 407  86     2.535724748469   129.65111124   148.59478112
 Q    452 408 407     1.593549497192    97.99468682   260.94470664
 Q    452 408 407     0.852467008159    91.65154774   236.95751699
 Q    397 395 166     2.155063804160   106.49392259    97.78967195
 Q    455 397 395     1.530163389969   135.14380036    28.26763805
 Q    455 397 395     0.824014562978   154.09717367     3.96900328
 Q    142 140  64     2.263316151138   114.66122053    93.14878943
 Q    458 142 140     1.679791653748   156.55030496   203.21171500
 Q    459 458 142     0.885720046064    20.70840325   172.34637246
 Q    211 209 159     2.088588039801   134.61169754    55.81724937
 Q    461 211 209     1.548579994705   148.44467794   111.71382805
 Q    461 211 209     0.843860177992   163.96454618    56.27717303
 Q    247 246 245     2.189200767403    91.72116175   231.10141877
 Q    464 247 246     1.556759454765   119.48824604   331.13109181
 Q    464 247 246     0.821827232452   142.72775737   322.99865728
 Q    363 362  99     2.887369044649   167.08144237   270.29993700
 Q    467 363 364     1.620061727219    66.53385334   115.68366209
 Q    468 467 363     0.867352292901    21.72026863   300.69319499
 Q    270 269 179     3.247907018374    98.35258176   308.99054372
 Q    470 270 269     1.541363033163   111.00045365   148.24472553
 Q    471 470 270     0.850588031893    25.89786621   134.65490046
 Q    471 470 270     2.540511759469   142.73730700    11.59969702
 Q    473 471 470     1.664271612448    69.12936378   255.70101635
 Q    474 473 471     0.888931943402    22.91233630    55.17315330
 Q    350 167 115     2.227217995617    63.45823845    53.48180302
 Q    476 350 167     1.642498097411   115.50874151   150.19774151
 Q    477 476 350     0.855453096318    21.65646978   147.27988543
 Q    221 203  39     2.152092005468    48.70752010    89.86998678
 Q    479 221 203     1.538928198455   138.14673675    52.69385711
 Q    479 221 203     0.833786543427   130.32553915    21.15712217
 Q    241 240 239     2.127651287218   113.45649867   131.68031893
 Q    482 241 240     1.531861612549   150.29991774   145.24585233
 Q    483 482 241     0.839583229942    25.24401137   101.90813720
 Q     47  38  34     1.834502657398   155.20164150   351.06617046
 Q    485  47  38     1.623761066167   144.83317125   249.33331834
 Q    486 485  47     0.860581198958    22.23160206   149.01728471
 Q    294 293  95     2.065550774007   102.48263248    22.90151658
 Q    488 294 293     1.438506169608    97.35155888   222.58917651
 Q    489 488 294     0.820853214649    28.97527521   299.07824140
 Q     61  59  14     2.404849267626   134.04873525   189.87786937
 Q    491  61  59     1.526106156203    67.37945381   150.62431143
 Q    492 491  61     0.834086326467    25.15325668   301.98347628
 Q    453 452 408     2.645184303598   162.37664299   175.53530476
 Q    494 453 452     1.572704676664    60.77857015   179.33532937
 Q    494 453 452     0.858719977641    47.38304301   204.30495482
 Q    412 410 276     2.410145223840   142.81533786    86.44876827
 Q    497 412 410     1.627851344564   164.39827863   132.11754584
 Q    498 497 412     0.873498712077    21.78243609   159.42818838
 Q    407  86  25     2.136562659975   108.59291574   189.15278094
 Q    500 407  86     1.538570765353   117.50620083    19.04490759
 Q    501 500 407     0.837794724261    25.02487336   166.12229175
 Q    223 222 221     2.187007087323   104.44565160   191.62945672
 Q    503 223 222     1.500466594097   122.67271161   323.08104786
 Q    504 503 223     0.828009661779    27.01901507   190.03874630
 Q    277 276 275     2.101475671998   136.40267261   126.27116586
 Q    506 277 276     1.522990479287   109.69462600   222.13008005
 Q    506 277 276     0.828070045346   132.96883430   232.50920913
 Q    227 122  87     2.467488601797   161.84982631    44.05068338
 Q    509 227 122     1.596088969951    63.68800939   310.48726008
 Q    509 227 122     0.862902080192    63.36596113   283.81333736
 Q    311 294 293     2.646450452965    67.31994232   256.06389788
 Q    512 311 294     1.563137869799    79.67132463    78.52753090
 Q    512 311 294     0.840059521701    57.04388262    84.92597413
 Q    405 404 406     2.035436071214   161.65832688   194.22282463
 Q    515 405 404     1.613350550872    85.50261859   320.17436221
 Q    516 515 405     0.861742420912    21.66275898    52.07641602
 Q    400 399 398     2.062062074720   131.63722673   167.28184302
 Q    518 400 399     1.580442975877   123.92170481   113.09680280
 Q    519 518 400     0.861278120005    23.62667231   168.92626819
 Q    329 221 203     2.875499956529    97.86053978   115.26210364
 Q    521 329 221     1.559519156663    95.45365907   215.68428396
 Q    522 521 329     0.841724420461    23.15958130   166.51791294
 Q    138 137  90     2.429176815302   127.60047343    76.17623950
 Q    524 138 137     1.534698667491   131.94304340    34.62189967
 Q    525 524 138     0.836660026534    23.64777151    62.92059308
 Q    205 203  39     2.028053253739   116.97844904    66.95221177
 Q    527 205 203     1.532481647525   135.80197080   328.67545391
 Q    527 205 203     0.823346828499   160.09144780   345.85967048
 Q    322 320 290     1.943836412870   133.05270696    91.22290063
 Q    530 322 320     1.487884404112   160.03578894    85.49217530
 Q    530 322 320     0.826861536172   170.32012352   303.59464227
 Q    498 497 412     2.168155898454   104.12136754   198.42717863
 Q    533 498 497     1.480844353739   119.64311201   236.97911993
 Q    533 498 497     0.832045671823   141.87249627   215.84906435
 Q    131  37  35     2.398416144042    78.47956030   261.88712622
 Q    536 131  37     1.640152431940    65.85974210   336.24270518
 Q    536 131  37     0.866429454716    49.66625944   354.98087616
 Q    321 320 290     2.231367293836   124.74571622   279.62330910
 Q    539 321 320     1.467651184717    91.29128423   232.86949492
 Q    540 539 321     0.825711814134    27.98047182   335.79486955
 Q    478 477 476     2.104756517985    82.35281571   211.40335107
 Q    542 478 477     1.504559736268   133.54904791   248.58309465
 Q    542 478 477     0.834086326467   145.76632735   284.08236076
 Q    409 407 408     1.923564399754    94.08546174   101.52847783
 Q    545 409 407     1.576419994798   161.39637725   102.13883859
 Q    546 545 409     0.839702328209    23.32942902   178.25674903
 Q    140  64  62     2.474227152062   121.49192287    32.68677358
 Q    548 140  64     1.499533260718    71.74342959    32.45348056
 Q    549 548 140     0.823953882205    25.20606283   333.79152912
 Q    283 282 281     2.055675071601    87.78881365   106.68469011
 Q    551 283 282     1.576610287928   150.44183977   180.51121916
 Q    551 283 282     0.845044377533   171.03176059   146.62739861
 Q     68  29  11     1.816535163436   119.70442014   216.85508108
 Q    554  68  29     1.563649577111   116.20305717   126.42256190
 Q    555 554  68     0.861684396981    25.56102862   194.37067471
 Q    399 398 129     3.278932753199   175.25872871   101.00177613
 Q    557 399 400     1.627912774076   110.63020562    54.69479210
 Q    557 399 400     0.858719977641   128.29993360    38.89908975
 Q    295 294 293     2.065841233009   102.10806592    88.76482295
 Q    560 295 294     1.599281088489   145.71496574   251.42699858
 Q    560 295 294     0.862148479092   143.74305101   212.95849726
 Q    511 509 227     1.986479297652   122.58305977   273.52793252
 Q    563 511 509     1.581802768995   145.91150008   140.88667527
 Q    563 511 509     0.852349693494   164.05111491    92.24359589
 Q    490 489 488     1.982347093725    97.46824008   190.20005272
 Q    566 490 489     1.501532550430   139.47946498    44.65922973
 Q    567 566 490     0.822982381342    24.56374632   197.32911105
 Q    135 134  54     2.388514182499   135.87397047   279.03128747
 Q    569 135 134     1.611583072634    65.10145288   132.45031984
 Q    569 135 134     0.859592926914    53.66508189   155.26610590
 Q    271 269 179     2.213278111761    96.29349186   291.77662573
 Q    572 271 269     1.567928569802   153.37237812   157.01440801
 Q    572 271 269     0.839285410334   163.14779617    92.56622897
 Q    449 288 287     2.321378900568   133.64087203   260.19416233
 Q    575 449 288     1.440312466099    67.05981614   314.90116257
 Q    576 575 449     0.800062497559    29.78607366   324.28610422
 Q    363 362  99     2.597190790065   120.00479577   124.58033482
 Q    578 363 362     1.548935118073    60.12556674   339.72330213
 Q    579 578 363     0.834625664595    22.42737917    46.81468402
 Q    196 194 192     2.094970166852   102.74935252    82.19918282
 Q    581 196 194     1.641401839892   116.99566849   329.90906347
 Q    582 581 196     0.875956619930    22.30667604   184.09665077
 Q    580 579 578     2.219594557571    94.36202199   160.88209019
 Q    584 580 579     1.546641522784   153.21210244   312.59897836
 Q    585 584 580     0.835104783845    23.31933252   238.49689594
 Q    379 378 377     2.032264746533   113.32666465   147.53717288
 Q    587 379 378     1.512811951301   157.55816825    38.17900115
 Q    588 587 379     0.817373843477    26.08321274   177.11868937
 Q    326 254 135     2.292793056514    62.55661520   307.78892643
 Q    590 326 254     1.586978260721    78.20614401    69.05004031
 Q    591 590 326     0.859767410408    23.75838627   263.97233646
 Q    146  61  59     2.101237730482    91.16379481   330.05834295
 Q    593 146  61     1.493117543933   140.81425004   213.30699190
 Q    594 593 146     0.827647267862    27.28287617   214.23494953
 Q    158  86  25     2.080408613710    47.08526807    57.28027767
 Q    596 158  86     1.582687587618   156.98716673    13.28639556
 Q    597 596 158     0.839821409587    22.36415946   146.96324605
 Q    107  31  29     1.941906279922   103.70479289    55.65818530
 Q    599 107  31     1.464445287472   140.11645660   354.54221035
 Q    599 107  31     0.808764489824   163.09766107    28.23464561
 Q    176 162 161     2.219977477363    59.22981864   268.23864261
 Q    602 176 162     1.493552811252    82.76275217   288.61536955
 Q    602 176 162     0.813080561814    69.41971443   310.55753161
 Q    486 485  47     2.249844439067   156.16350788   351.90813440
 Q    605 486 485     1.617219836633    71.08787033   330.75430416
 Q    606 605 486     0.866025403784    22.66434556   326.80464676
 Q    337 335 189     2.008008964123    99.13592530   348.62598796
 Q    608 337 335     1.587734234688   158.57156003   239.27660837
 Q    608 337 335     0.857204759669   159.55040918   304.82473096
 Q    244 243 242     1.808701191463   102.92119040   208.24326486
 Q    611 244 243     1.662468044806   151.02355404   288.85514045
 Q    611 244 243     0.891795940785   172.18203475   276.85538743

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.092226399530     0.00000000     0.00000000
 H      1   2   0     2.055028297831   103.41340785     0.00000000
 C      1   2   3     2.878469157558   109.70025062   234.77668597
 H      4   1   2     1.960767306336   110.36858579   181.39890651
 H      4   1   2     2.054420005618   109.29550224   293.27799983
 C      4   1   2     2.855988313968   111.42472170    55.57030049
 H      7   4   1     2.155696338521   112.12783387    76.48877989
 H      7   4   1     2.001593781917   106.47203466   316.53325985
 C      7   4   1     2.839246698991   110.09323547   200.74896068
 H     10   7   4     2.018913924020   109.94291094   308.16936447
 H     10   7   4     1.997933007355   105.57085785   186.93914118
 O     10   7   4     2.731814661903   111.81974723    67.58656161
 H     13  10   7     1.881108229472   101.91089495   159.09827873
 O      1   2   3     2.755438440875   112.99296211   118.27434395
 H     15   1   2     1.811970483592   110.54675348   193.83160830
 O     16  15   1     3.386197301237   145.79623761   270.20883265
 H     17  16  15     1.923904552897   129.56913597   157.18155038
 H     17  16  15     1.864040265116    87.07485070   264.02006641
 O      8   7   4     6.106856938330   145.67340065   313.81933110
 H     20   8   7     1.815121054080    96.36094601    34.04007511
 H     20   8   7     1.829133857453   109.99150271   287.64335357
 O     12  10   7     4.974647965616   136.06904244   346.26742576
 H     23  12  10     1.855687970991    69.97736535   190.96828231
 H     23  12  10     1.829329079596   122.20937827    79.67578191
 O     23  12  10     5.108660619506    90.96214224   284.36676281
 H     26  23  12     1.844783134341    17.19031224    33.42932967
 H     26  23  12     1.877878204373    98.66002744   267.96355842
 O     11  10   7     5.252894818071   144.93041559   137.80132321
 H     29  11  10     1.739164149084    67.47082525   258.77962854
 H     29  11  10     1.832742100916   160.11784882   312.19622820
 O     19  17  16     5.736089287299   122.65770953   151.96793289
 H     32  19  17     1.850098826951   118.20644532   284.05531241
 H     32  19  17     1.906470512690    50.43607042   195.08407845
 O     28  26  23     3.612096700944   150.18291308   220.60240984
 H     35  28  26     1.827180488830   132.92153381   332.10485148
 H     35  28  26     1.806641437353   104.19111608   209.92327030
 O     34  32  19     4.075592115939   154.74802084   307.66121408
 H     38  34  32     1.755005254353   153.73082444   244.37312377
 H     38  34  32     1.832644674230    68.36924397   140.52593486
 O     26  23  12     5.286810717467   118.25266066   135.39781030
 H     41  26  23     1.760287754910   103.69982547   243.60743848
 H     41  26  23     1.833910817434     8.42907414    45.57184481
 O     21  20   8     3.547555043115   171.29498984    73.84533024
 H     44  21  20     1.817087386641   154.69392706   217.26927978
 H     44  21  20     1.841295462235    90.62021379    86.43221675
 O     38  34  32     5.346088337311    75.29395476   350.94548237
 H     47  38  34     1.858284079683   111.95692141   143.13840977
 H     47  38  34     1.744801648954    16.29816752    86.14933804
 O     22  20   8     5.919761287094    91.40600612   203.46686506
 H     50  22  20     1.835467948530    14.05274553   333.21273958
 H     50  22  20     1.813152589068    97.74005503    79.01082615
 O     24  23  12     4.084126205236   151.26260587   351.20098186
 H     53  24  23     1.832449805318    93.17573124   190.91984868
 H     53  24  23     1.857226843834   103.16313931   298.90706864
 O      3   1   2     4.954038793273   147.21642185    42.81724069
 H     56   3   1     1.866433436296   149.76374967   253.64778235
 H     56   3   1     1.715700663026    81.77269533   153.56561604
 O     14  13  10     6.011616546494   126.69094530   231.68036770
 H     59  14  13     1.829329079596    34.95809191   182.88355856
 H     59  14  13     1.792054304339    71.87291804     5.46776967
 O     15   1   2     5.035437601059   125.82790411    10.51161561
 H     62  15   1     1.900748884019    24.14505690   192.16261904
 H     62  15   1     1.778150957632   125.56170329   190.34449025
 O     60  59  14     3.433430094438   171.85916310   256.33130500
 H     65  60  59     1.822875709798   155.49089936   193.19255686
 H     65  60  59     1.933532467588   100.18426543    20.06918736
 O     29  11  10     5.242755595758    89.04005824   143.62116378
 H     68  29  11     1.814432334248     6.36232014   156.38768021
 H     68  29  11     1.871306015305   107.56932869   106.29304525
 O     18  17  16     3.430672757583   176.29228796   265.86211642
 H     71  18  17     1.795737054718   111.02366574   268.08607245
 H     71  18  17     1.732993233769   144.82185365    57.02330617
 O      2   1   3     5.147969167363   166.11695925   266.39697679
 H     74   2   1     1.799213799608    77.73026029    45.04442769
 H     74   2   1     1.876451425742    82.36923510   293.36296452
 O     25  23  12     5.135989175457    95.46349461   245.20681677
 H     77  25  23     1.895951974421    38.12098672   347.66060641
 H     77  25  23     1.846331096127   137.23897415    41.50561259
 O     30  29  11     5.439950128309   128.34119360   139.11993430
 H     80  30  29     1.838092616057   141.07675202    96.85725868
 H     80  30  29     1.796830470866    40.40232105   134.17245699
 O     13  10   7     5.010661494586   137.91879499   274.98313440
 H     83  13  10     1.810491766377   114.42401024    69.53869105
 H     83  13  10     1.837898324781    13.75967518   105.88866668
 O     25  23  12     5.607776232557   115.52179997    47.77286968
 H     86  25  23     1.836926560146    62.92592861   103.32209251
 H     86  25  23     1.901500242438    48.40722212   253.64667405
 O     66  65  60     3.726595515859   162.08167795    98.61558990
 H     89  66  65     1.758257902119   126.29044178   327.04364478
 H     89  66  65     1.835565225364    81.93014131   224.87686833
 O     13  10   7     5.349961201983   118.48818619    28.66269597
 H     92  13  10     1.787764819767    34.54823139    16.01275196
 H     92  13  10     1.808814425488   137.60593190   347.52940144
 O     75  74   2     3.618665187555   162.95370018    51.42697802
 H     95  75  74     1.818167963098   106.41339573   187.93158214
 H     95  75  74     1.800404280859   115.70805845   306.46629494
 O     35  28  26     5.569148277135    75.43722063    81.09728698
 H     98  35  28     1.794145441682   108.15010405   251.61792792
 H     98  35  28     1.872546017388    10.41062383    37.38767727
 O     82  80  30     3.397147378614   162.95051086   122.13058928
 H    101  82  80     1.901875810334   107.99702703   123.43361882
 H    101  82  80     1.898587072251   127.02973466   350.02872832
 O     88  86  25     3.341397056415   154.97638110   149.39937489
 H    104  88  86     1.793349105450   110.34870632   337.38186266
 H    104  88  86     1.826398556414   125.81424327   119.47624421
 O     31  29  11     4.289386946640   178.27346894   215.15207937
 H    107  31  29     1.962587720159    96.85333393   157.13336555
 H    107  31  29     1.807333126062   103.30514657   278.81780602
 O     22  20   8     3.276918070032   156.43528482   272.74375022
 H    110  22  20     1.789661441176   150.33464118   288.88569481
 H    110  22  20     1.844105492466    93.39461759    84.37231239
 Q    108 107  31     5.002815725807   154.97298954    49.34326894
 Q    113 108 107     2.945124690302    56.34241812   248.16997176
 Q    113 108 107     1.587482432207    37.18915277   223.18262311
 Q     96  95  75     8.644314612197   144.11731725   236.87706933
 Q    116  96  95     2.983493970681   114.20376096   151.15600961
 Q    117 116  96     1.632290260021    24.14616702   260.92231476
 Q     54  53  24    11.023600417406   176.45388799   164.26251714
 Q    119  54  53     2.700259290077   105.71936762   166.81478045
 Q    119  54  53     1.529277730700    82.34307033   150.96403999
 Q     87  86  25     4.807524195294   160.68082779     3.59410897
 Q    122  87  86     2.986066283925    63.03566206   241.53599792
 Q    123 122  87     1.614693300655    23.98445276   352.92552894
 Q     50  22  20     6.086707846018    95.95953788   335.74473184
 Q    125  50  22     2.875986862204    32.91937346   283.63053066
 Q    126 125  50     1.563569954941    25.83260860   204.74978887
 Q     42  41  26     8.250597105522   121.02883170   265.43633829
 Q    128  42  41     3.212756740696   103.43166785    57.98149612
 Q    129 128  42     1.671740219171    18.41363352   120.47572908
 Q     37  35  28     7.414424231636   110.18328165   199.86418503
 Q    131  37  35     2.866472246367   168.03901313     2.17828946
 Q    131  37  35     1.534406420413   154.75321430    74.76737629
 Q     54  53  24     5.930669965876    95.06734076   167.97833757
 Q    134  54  53     2.924805271307    99.15931157   205.45747901
 Q    134  54  53     1.601814628098   102.24250169   230.14963670
 Q     90  89  66     8.346409274673   113.71389662   350.15318488
 Q    137  90  89     2.881445089247   136.79605360     9.16188206
 Q    137  90  89     1.572565552337   161.32308775    22.39403761
 Q     64  62  15     7.256499142473   113.19463998   162.20351106
 Q    140  64  62     2.654577610592    48.80825258   174.49623481
 Q    140  64  62     1.485569952657    60.80240566   207.78079647
 Q     72  71  18     9.732016201995   155.11923613   226.77434226
 Q    143  72  71     2.844084917361    31.55316029   101.69228568
 Q    144 143  72     1.573360150061    25.62677376    81.72731405
 Q     61  59  14     3.931992905663    81.46048563   271.67744408
 Q    146  61  59     2.983793190809   154.08498457   204.54026147
 Q    146  61  59     1.622525505407   176.95980118   245.46172539
 Q    118 117 116     4.067918074449    87.79624195   127.24272529
 Q    149 118 117     2.883489260668   111.32128284   312.09573908
 Q    149 118 117     1.585006034648   138.45384890   315.83963857
 Q    135 134  54     6.833548621638    86.30594148   204.05852468
 Q    152 135 134     2.725074196956   135.38151775   206.98668538
 Q    153 152 135     1.529044199703    27.69865867   328.30128800
 Q    109 107  31     4.870840134773    81.34188491    90.45594431
 Q    155 109 107     2.837485301480   124.72237057   227.21941873
 Q    156 155 109     1.549460198328    26.29189369   141.83787646
 Q     86  25  23     8.498348661145   137.97965778   201.05907146
 Q    158  86  25     2.898374195915   106.31993584   343.66728800
 Q    159 158  86     1.575401561048    24.77004899   116.81183271
 Q    126 125  50     4.244486437532   124.53529701   174.21576956
 Q    161 126 125     2.963678648685    94.37964994   180.01035737
 Q    161 126 125     1.614693300655   106.11805802   201.00720324
 Q    144 143  72     4.569582865322    95.05233638   343.57899419
 Q    164 144 143     2.801769936655   120.17747317   265.62381256
 Q    164 144 143     1.552453437254   141.50543395   286.17242578
 Q    115 113 108     3.705791012770    89.46437904   254.84131408
 Q    167 115 113     2.716214277867   132.23920456   124.24185863
 Q    167 115 113     1.500994610566   155.00994632    93.71294691
 Q    109 107  31     7.456185007498   118.91353219   199.07557965
 Q    170 109 107     2.993531386633    18.08034849   170.00406035
 Q    170 109 107     1.639167228072    13.43721001   270.97858437
 Q    156 155 109     8.079037827242   133.81168716   169.25345253
 Q    173 156 155     2.834526209311    46.46212695   328.64869884
 Q    173 156 155     1.562998871261    45.99457132   292.35698726
 Q    162 161 126     5.532251927844   136.24662558   314.01210865
 Q    176 162 161     2.857300909203    95.97924199    56.30474338
 Q    177 176 162     1.544728306295    26.06218000   169.31390423
 Q    105 104  88     4.475340699954   123.78908839    46.56776477
 Q    179 105 104     2.920039651982    76.65910020   213.88072462
 Q    179 105 104     1.611704867541    56.82651434   195.71158230
 Q    144 143  72     4.303475278981   160.86870821    59.23677719
 Q    182 144 143     3.175527193259    79.24684362   347.89214112
 Q    183 182 144     1.664139657565    20.77495926   203.46315183
 Q     68  29  11     4.287554978378    83.80108155   302.30993055
 Q    185  68  29     2.986245664953   142.43472947   187.30990901
 Q    186 185  68     1.579928586360    23.37029835   274.26829881
 Q    151 149 118     4.404035034008   103.27644204   233.29248282
 Q    188 151 149     3.041050257907   138.13066708   277.84823209
 Q    188 151 149     1.642540563473   156.22046061   251.22347973
 Q     39  38  34     8.106925114522   122.25329942    23.16975452
 Q    191  39  38     2.996035486301    57.28848953   357.81881305
 Q    191  39  38     1.646015464755    66.01958851   331.48622377
 Q    192 191  39     5.843899775608    99.10199668    93.10723647
 Q    194 192 191     2.919244625726    97.02903751    68.79346014
 Q    194 192 191     1.597349630903   119.53542777    78.00316851
 Q    137  90  89     5.012977212688    49.12695214   292.56587454
 Q    197 137  90     2.806481900515    59.63384936   316.79732008
 Q    198 197 137     1.564254980146    26.30912193    48.42149153
 Q    174 173 156     3.826123794666    83.85677153   205.25227819
 Q    200 174 173     3.147287675454   114.12378111   222.50967081
 Q    200 174 173     1.653807297484   120.48042475   199.94138034
 Q     39  38  34     5.175538659653   141.33080334   124.35525305
 Q    203  39  38     2.932121868784    74.41791801   205.35731315
 Q    203  39  38     1.596343285440    67.92202558   229.49634303
 Q     83  13  10     3.221082403138    98.74056588   248.51573000
 Q    206  83  13     2.736516583905   133.07326618   321.40047258
 Q    206  83  13     1.545999259902   158.08322438   347.04510441
 Q    159 158  86     4.953966708839    87.54255812   288.53083032
 Q    209 159 158     2.891404493774   106.84868896    90.82131018
 Q    209 159 158     1.591077584570    80.79194876    91.13108394
 Q     57  56   3     7.773300649297   139.38200677   170.71249351
 Q    212  57  56     3.072999173287    30.54311825   171.69543410
 Q    212  57  56     1.616461616915    50.90655420   162.22511497
 Q    165 164 144     5.132894147861   145.69959898   267.23210496
 Q    215 165 164     2.956983651072    76.69399756   207.79496343
 Q    215 165 164     1.609043823017    52.72216400   212.04016885
 Q    156 155 109     9.024545386781   154.88385971   312.93825885
 Q    218 156 155     3.116902621989    60.62554287    97.93471603
 Q    218 156 155     1.646883044451    81.46333611    92.42925684
 Q    203  39  38     6.144458400244   152.17476938   331.69140111
 Q    221 203  39     2.848789568153   134.84117106   119.81667426
 Q    222 221 203     1.553832987381    27.75931036   270.87110183
 Q     56   3   1     6.652560704845   123.56421521    71.27001249
 Q    224  56   3     2.816706374861    54.76780227   313.92517049
 Q    225 224  56     1.522490788616    26.43641905   184.93552443
 Q    122  87  86     4.964983457881   134.17123503    68.21686729
 Q    227 122  87     3.072824856637    50.41987879   216.95267428
 Q    228 227 122     1.627579771949    22.13271621   352.36922767
 Q    222 221 203     6.014615636695   129.95063628   308.86605109
 Q    230 222 221     3.113578291736   139.40528562   237.80673046
 Q    230 222 221     1.659627165198   129.81422928   264.71196865
 Q    111 110  22     7.607573653039   138.80127081    68.74527978
 Q    233 111 110     2.895662323918    81.80225741    22.11133432
 Q    234 233 111     1.588494391221    24.89223279     6.30396387
 Q    221 203  39     7.776148416063    73.41412064   178.97568023
 Q    236 221 203     3.053004486450    65.48580383    93.41585199
 Q    236 221 203     1.641017980355    81.36185335    76.03270396
 Q    121 119  54     4.931497330215    92.04334756    61.82008274
 Q    239 121 119     2.992755883536   114.27813223    60.01004672
 Q    240 239 121     1.616130204996    24.18801561   227.37596978
 Q    197 137  90     3.948125899620    63.24739040   187.62366869
 Q    242 197 137     2.872508044958   104.63683516   247.26759251
 Q    243 242 197     1.585343953005    25.61454417   248.71179479
 Q    139 137  90     3.581616840827    84.91113012   100.85876935
 Q    245 139 137     3.045861028178   148.26041133   102.34669373
 Q    246 245 139     1.646774621985    22.37846976   205.74871402
 Q    142 140  64     6.534792102546   109.66443536   187.93565496
 Q    248 142 140     2.824998363162     6.79802491   148.33007581
 Q    249 248 142     1.569610667573    27.81714896   235.04437290
 Q    243 242 197     6.977594642746   118.69028939   207.61236959
 Q    251 243 242     3.022794015545    60.95493659   176.64142457
 Q    251 243 242     1.650132405804    75.36935022   197.53815644
 Q    135 134  54     6.427875041634    86.98941436   298.87735814
 Q    254 135 134     2.772879325305    79.20640790    73.69557403
 Q    255 254 135     1.538125635493    27.30041118   260.23935809
 Q    256 255 254     3.708873393018   116.79723013   124.35426594
 Q    257 256 255     3.078514095340   141.95582152    62.13761733
 Q    257 256 255     1.658766251035   164.16479457    66.14396073
 Q    210 209 159     4.782052702745   135.28626469   159.31208941
 Q    260 210 209     2.889118724910    65.63641349   303.78234945
 Q    261 260 210     1.568131137195    25.63462167   320.06861305
 Q    147 146  61     3.950793262362   163.96878604   341.88787069
 Q    263 147 146     2.939541740596    72.44328877    54.72957877
 Q    263 147 146     1.564939705493    68.56901713    78.56944420
 Q     33  32  19     4.340944028632   143.52397282   219.10282236
 Q    266  33  32     2.897018577236    72.63915110   215.27835591
 Q    266  33  32     1.568017269342    56.97549507   192.10771345
 Q    179 105 104     4.045691372922    87.78792300   116.40353923
 Q    269 179 105     3.007990531715   108.62584939   209.97997247
 Q    269 179 105     1.609154787730   126.72798914   194.31435343
 Q    214 212  57     6.369162072365   117.13456244   153.00707510
 Q    272 214 212     2.824745532950    12.61737518   341.79411907
 Q    273 272 214     1.531261306205    25.24046222   201.10446309
 Q     62  15   1     3.280403458847   102.07202196     6.07284890
 Q    275  62  15     3.059606090204   156.49155102   204.44301249
 Q    276 275  62     1.627360347644    24.21555940   205.03266650
 Q    191  39  38     4.550984726642    95.55498455   134.42463578
 Q    278 191  39     2.927185171461    83.20149479   123.37459389
 Q    278 191  39     1.589842667931    59.46473280   129.39285764
 Q    116  96  95     4.671332672911    83.70377641   317.14552429
 Q    281 116  96     2.730441742792    80.14853233   207.47294349
 Q    282 281 116     1.543918972896    28.61458110    24.00478716
 Q     40  38  34     5.055644334576   159.11162158    56.54497989
 Q    284  40  38     2.857925742666    72.62566755   241.18050376
 Q    285 284  40     1.585343953005    27.81101551     2.25269292
 Q    125  50  22     5.474272746441    85.16898682   154.97251357
 Q    287 125  50     2.683278027563    73.81863308   265.64486245
 Q    288 287 125     1.516262364387    29.31624428   158.69699499
 Q    156 155 109     5.112259313979   110.05383457   329.97374485
 Q    290 156 155     2.821266819920    93.65113818   268.19077125
 Q    291 290 156     1.558537236836    26.50333547   330.37493606
 Q     95  75  74     3.950070087752   124.83473257    67.75721779
 Q    293  95  75     3.058146786056   119.60848415    24.62277844
 Q    294 293  95     1.654131160661    22.73322203   147.32728619
 Q    198 197 137     4.983720530165   177.72728783   255.31556527
 Q    296 198 199     3.061472984491    65.89719660   213.66157774
 Q    297 296 198     1.627579771949    19.93692171     4.51499633
 Q     48  47  38     4.220016985326   130.71047443    49.24318287
 Q    299  48  47     2.832194536271    77.98520228   183.62502380
 Q    300 299  48     1.573133163095    25.85035761   309.73129589
 Q    248 142 140     5.849518970035    84.44865460   189.35458373
 Q    302 248 142     2.926392086461    64.09760781    85.20713867
 Q    303 302 248     1.572679090878    25.30551778   191.46790018
 Q    264 263 147     6.526644627267   105.24203745   197.24889393
 Q    305 264 263     2.839058030099    70.19344604     3.27954147
 Q    306 305 264     1.568586525947    26.15094299     6.56552140
 Q     64  62  15     4.579457992386   139.16740414   249.08107289
 Q    308  64  62     2.884851236907   106.63400335   168.73101280
 Q    308  64  62     1.570747819550    93.84575243   189.79237171
 Q    294 293  95     6.790693459396   133.48489461   226.05186841
 Q    311 294 293     3.008702763106   103.03787387    64.99271872
 Q    312 311 294     1.648941716780    24.35864160   134.27787767
 Q     74   2   1     3.836749088870   150.92959490   151.44536671
 Q    314  74   2     2.939480998105   171.01235593    19.18081807
 Q    315 314  74     1.596007695944    25.25150648   312.66582052
 Q     98  35  28     3.693339079601   102.95629350   123.57689818
 Q    317  98  35     2.788674944896   147.65651760    56.02259958
 Q    318 317  98     1.544150254295    26.39841169   200.99297142
 Q    290 156 155     3.991439798542    99.00227651    82.99088131
 Q    320 290 156     2.966388532297    81.57642388   209.07425759
 Q    320 290 156     1.626701897143    69.21863179   232.71163210
 Q     59  14  13     3.752617376413   143.58911225   123.55651582
 Q    323  59  14     2.925720846622   142.66450389     5.01210891
 Q    324 323  59     1.583202585298    22.51835941   225.31368198
 Q    254 135 134     5.196781226827   136.85569641   250.82886704
 Q    326 254 135     2.860798218847   107.25356877   183.79800130
 Q    326 254 135     1.557047184348   118.18717030   159.31395086
 Q    221 203  39     4.111880797391    72.64678389   290.77091867
 Q    329 221 203     3.017473127745    67.59126599   346.65083642
 Q    329 221 203     1.601368688605    52.67162099   324.28864161
 Q    192 191  39     6.312166187304   117.65494086   252.66603165
 Q    332 192 191     2.814867441654   122.47343468   257.28973116
 Q    332 192 191     1.544843890740   111.48906641   229.79015376
 Q    189 188 151     6.155578024565    92.97434893   282.32448203
 Q    335 189 188     2.690720516822   128.01102527   184.57137276
 Q    335 189 188     1.499566451716   106.19878575   164.46543342
 Q    184 183 182     3.604277979313    88.20539415   247.24752636
 Q    338 184 183     3.129137699590   150.78892177   359.30820262
 Q    339 338 184     1.665748299465    22.03405420   162.49136440
 Q    113 108 107     4.713001224624   165.08364418   298.91797410
 Q    341 113 115     2.924744222762    59.64115884   154.86586654
 Q    342 341 113     1.586582371224    25.90121791    78.38566381
 Q    122  87  86     3.563324040916   115.41261324   150.07839761
 Q    344 122  87     2.866285369557   121.05970596    79.13987071
 Q    344 122  87     1.571770552910   146.05018845    73.27611322
 Q    334 332 192     5.877291323062   116.16392247   324.54736904
 Q    347 334 332     2.766690718175    21.35206322    45.86227001
 Q    347 334 332     1.548307411769    49.58674637    50.58365276
 Q    167 115 113     8.612860921653   117.51578048   253.72942247
 Q    350 167 115     3.026041063362    63.59212797   288.61839486
 Q    351 350 167     1.615467177192    23.64376997    89.04900397
 Q    178 177 176     3.546900675182   103.88553416   247.38178311
 Q    353 178 177     2.815945582633   137.71316398   148.88231385
 Q    354 353 178     1.563569954941    26.18637229   215.42241599
 Q    259 257 256     4.333575082850   108.85395271   175.66942776
 Q    356 259 257     2.894367125633   140.62472011   259.64688771
 Q    357 356 259     1.603151702311    25.50880013   189.13819367
 Q    295 294 293     4.308989979038   126.56676610   198.92238799
 Q    359 295 294     2.959880643547   134.00045186    11.60715553
 Q    360 359 295     1.611704867541    23.51793302   175.15962738
 Q     99  98  35     4.607367790948   133.28198309    86.71373855
 Q    362  99  98     2.962955594476    65.86980236   229.24666664
 Q    362  99  98     1.597796692101    54.72843703   204.94480741
 Q    123 122  87     4.191700529642   155.93554403   191.64496154
 Q    365 123 122     2.885098799873    72.12610299   319.11405348
 Q    365 123 122     1.551417969622    67.23700459   293.65163913
 Q     36  35  28     3.700873163017   149.89098304   187.38629806
 Q    368  36  35     2.986365246319   105.66372236   200.07488108
 Q    369 368  36     1.639058295211    24.58813019   356.10398090
 Q    155 109 107     6.252281072527   121.95544850    73.21486133
 Q    371 155 109     2.814233048137    55.71280190   327.41106513
 Q    372 371 155     1.587594903951    28.74981737    77.01346138
 Q    352 351 350     4.251211845600   105.06330570   183.73868807
 Q    374 352 351     2.818037267034   164.13661092   133.89709387
 Q    374 352 351     1.556588419699   168.14009761   288.91285125
 Q    306 305 264     6.263494348918   127.50464440   287.25098086
 Q    377 306 305     2.568220551020    64.70076293    65.94229757
 Q    378 377 306     1.479427474885    31.77525948    96.42322593
 Q    128  42  41     3.961625040132    81.78719436   260.94725851
 Q    380 128  42     2.954265140578   100.27866933   283.93013859
 Q    381 380 128     1.568017269342    22.87157104    36.44844694
 Q    304 303 302     3.629553453672   112.85758561   136.87019155
 Q    383 304 303     2.963558151901   129.31955843    88.22992729
 Q    384 383 304     1.618669295650    25.45489622   182.82868089
 Q    169 167 115     4.756219567724    95.64083895   283.71914853
 Q    386 169 167     3.019070378741   137.44909270     4.38458725
 Q    387 386 169     1.617013819171    22.41261338    90.54781361
 Q    332 192 191     4.044941022398    87.79169587    35.23767853
 Q    389 332 192     2.989950463401    73.32133066     0.91608247
 Q    389 332 192     1.597684938529    76.32623207    22.76737095
 Q    182 144 143     4.301358744165    72.78862871   144.47981566
 Q    392 182 144     3.052068592038    65.63705156   196.27312016
 Q    392 182 144     1.621314542076    65.20772152   220.20806510
 Q    166 164 144     3.906800266633   114.49561196   188.58483115
 Q    395 166 164     3.093037788845   142.56196308     6.94737109
 Q    395 166 164     1.671206099787   163.72946344    27.85465142
 Q    129 128  42     7.700836877764   155.41321470   221.02822081
 Q    398 129 128     2.956802494799   113.08707399   199.71728933
 Q    399 398 129     1.615577700722    23.94011888   332.77188111
 Q    150 149 118     4.456709857971   105.79948997   305.34885508
 Q    401 150 149     2.917959894964    82.13053365   335.54332175
 Q    402 401 150     1.570179346505    23.34264634   238.86737702
 Q    394 392 182     4.588494765041   108.93784072    81.76890162
 Q    404 394 392     2.822026177593   171.91422849   269.96058010
 Q    404 394 392     1.547038354403   158.37546543    24.88056525
 Q     86  25  23     3.189553193891   154.38450752   320.34577829
 Q    407  86  25     2.805145525941   141.38283262    28.73372507
 Q    407  86  25     1.559567977672   167.51248833    34.26656917
 Q    276 275  62     4.501714782276   129.05991198     8.83845149
 Q    410 276 275     2.929502188853    64.29110931   114.40997619
 Q    410 276 275     1.549460198328    56.09726920   142.57006855
 Q    263 147 146     3.864755605282    97.00974233   304.03212941
 Q    413 263 147     3.027574819190    97.99628955   231.02421269
 Q    413 263 147     1.610042230118    80.85281923   245.32560248
 Q    295 294 293     4.109144191110    89.25344292   249.12984203
 Q    416 295 294     2.967953115058   170.62068338     6.17461229
 Q    417 416 295     1.618889897940    23.60488394    94.73528356
 Q    347 334 332     5.607617028828   122.03030703   208.85373391
 Q    419 347 334     2.937658139341    57.60529481   126.57086141
 Q    420 419 347     1.601034152474    24.19075659   315.31183307
 Q    233 111 110     5.968573676861   103.11485729   268.62580923
 Q    422 233 111     2.979181868582    77.20425216    53.73036261
 Q    422 233 111     1.628347524167    97.45251240    67.72869656
 Q    224  56   3     4.426519602019    80.73038851   134.41609088
 Q    425 224  56     2.901083532912    73.88732063   157.53859039
 Q    425 224  56     1.564140830113    54.14297637   172.95110589
 Q    307 306 305     4.049749681358    84.46424469   128.42606580
 Q    428 307 306     2.980919437722   153.29094181   190.77621801
 Q    428 307 306     1.573019657329   164.75480333   134.43664968
 Q    414 413 263     4.417313154874    85.31630535   268.09069235
 Q    431 414 413     2.950939115620    80.63624087   101.08363324
 Q    432 431 414     1.596007695944    24.63668948   181.21422303
 Q    129 128  42     6.003740524312   116.62726676   156.11817079
 Q    434 129 128     2.758352913122    87.22146949   234.36009105
 Q    434 129 128     1.556588419699   115.37313943   231.24643998
 Q    287 125  50     4.303350805749    88.81957780   108.30623198
 Q    437 287 125     2.891774988745    73.04034284   336.04576649
 Q    437 287 125     1.588044711271    56.14513567   315.74329733
 Q    108 107  31     3.816545095037   100.40725691    88.27678210
 Q    440 108 107     2.862295757713   127.39067372   140.86908216
 Q    440 108 107     1.578911137342   147.85695840   116.11556745
 Q    334 332 192     3.912645901891   128.98714192   262.85126342
 Q    443 334 332     2.853549035248   157.29936187    95.90832269
 Q    443 334 332     1.553488214701   169.87962243   349.43356382
 Q     42  41  26     3.606605572697   106.42188581   102.04885646
 Q    446  42  41     2.761199644849   156.89015489   239.80908384
 Q    447 446  42     1.515791255982    26.58660882   124.71436039
 Q    288 287 125     4.315283863820   120.71592385   310.13025613
 Q    449 288 287     2.930599084018    74.01895982   116.59187246
 Q    450 449 288     1.587932271387    25.82425901   307.47798115
 Q    408 407  86     4.791825325613   129.65111124   148.59478112
 Q    452 408 407     3.011372130540    97.99468682   260.94470664
 Q    452 408 407     1.610929183624    91.65154774   236.95751699
 Q    397 395 166     4.072480390989   106.49392259    97.78967195
 Q    455 397 395     2.891589747193   135.14380036    28.26763805
 Q    455 397 395     1.557161854391   154.09717367     3.96900328
 Q    142 140  64     4.277047680131   114.66122053    93.14878943
 Q    458 142 140     3.174346187630   156.55030496   203.21171500
 Q    459 458 142     1.673768318385    20.70840325   172.34637246
 Q    211 209 159     3.946859401807   134.61169754    55.81724937
 Q    461 211 209     2.926392086461   148.44467794   111.71382805
 Q    461 211 209     1.594664631726   163.96454618    56.27717303
 Q    247 246 245     4.136989902563    91.72116175   231.10141877
 Q    464 247 246     2.941849025898   119.48824604   331.13109181
 Q    464 247 246     1.553028398733   142.72775737   322.99865728
 Q    363 362  99     5.456336741949   167.08144237   270.29993700
 Q    467 363 364     3.061472984491    66.53385334   115.68366209
 Q    468 467 363     1.639058295211    21.72026863   300.69319499
 Q    270 269 179     6.137654773167    98.35258176   308.99054372
 Q    470 270 269     2.912754005627   111.00045365   148.24472553
 Q    471 470 270     1.607378433069    25.89786621   134.65490046
 Q    471 470 270     4.800871465403   142.73730700    11.59969702
 Q    473 471 470     3.145017559986    69.12936378   255.70101635
 Q    474 473 471     1.679837924724    22.91233630    55.17315330
 Q    350 167 115     4.208832052257    63.45823845    53.48180302
 Q    476 350 167     3.103871579594   115.50874151   150.19774151
 Q    477 476 350     1.616572072456    21.65646978   147.27988543
 Q    221 203  39     4.066864505336    48.70752010    89.86998678
 Q    479 221 203     2.908152834849   138.14673675    52.69385711
 Q    479 221 203     1.575628221226   130.32553915    21.15712217
 Q    241 240 239     4.020678241327   113.45649867   131.68031893
 Q    482 241 240     2.894798922784   150.29991774   145.24585233
 Q    483 482 241     1.586582371224    25.24401137   101.90813720
 Q     47  38  34     3.466707614433   155.20164150   351.06617046
 Q    485  47  38     3.068463721980   144.83317125   249.33331834
 Q    486 485  47     1.626262782032    22.23160206   149.01728471
 Q    294 293  95     3.903325278582   102.48263248    22.90151658
 Q    488 294 293     2.718382702515    97.35155888   222.58917651
 Q    489 488 294     1.551187771836    28.97527521   299.07824140
 Q     61  59  14     4.544506509174   134.04873525   189.87786937
 Q    491  61  59     2.883922686514    67.37945381   150.62431143
 Q    492 491  61     1.576194729072    25.15325668   301.98347628
 Q    453 452 408     4.998673907547   162.37664299   175.53530476
 Q    494 453 452     2.971981128432    60.77857015   179.33532937
 Q    494 453 452     1.622745583469    47.38304301   204.30495482
 Q    412 410 276     4.554514416036   142.81533786    86.44876827
 Q    497 412 410     3.076193227962   164.39827863   132.11754584
 Q    498 497 412     1.650673344158    21.78243609   159.42818838
 Q    407  86  25     4.037518295315   108.59291574   189.15278094
 Q    500 407  86     2.907477384175   117.50620083    19.04490759
 Q    501 500 407     1.583202585298    25.02487336   166.12229175
 Q    223 222 221     4.132844447985   104.44565160   191.62945672
 Q    503 223 222     2.835470935940   122.67271161   323.08104786
 Q    504 503 223     1.564711497004    27.01901507   190.03874630
 Q    277 276 275     3.971213497175   136.40267261   126.27116586
 Q    506 277 276     2.878034910423   109.69462600   222.13008005
 Q    506 277 276     1.564825605408   132.96883430   232.50920913
 Q    227 122  87     4.662877695969   161.84982631    44.05068338
 Q    509 227 122     3.016171038580    63.68800939   310.48726008
 Q    509 227 122     1.630648611954    63.36596113   283.81333736
 Q    311 294 293     5.001066583096    67.31994232   256.06389788
 Q    512 311 294     2.953902483481    79.67132463    78.52753090
 Q    512 311 294     1.587482432207    57.04388262    84.92597413
 Q    405 404 406     3.846416737700   161.65832688   194.22282463
 Q    515 405 404     3.048790699160    85.50261859   320.17436221
 Q    516 515 405     1.628457173507    21.66275898    52.07641602
 Q    400 399 398     3.896732592367   131.63722673   167.28184302
 Q    518 400 399     2.986604394688   123.92170481   113.09680280
 Q    519 518 400     1.627579771949    23.62667231   168.92626819
 Q    329 221 203     5.433907415943    97.86053978   115.26210364
 Q    521 329 221     2.947064106698    95.45365907   215.68428396
 Q    522 521 329     1.590628634904    23.15958130   166.51791294
 Q    138 137  90     4.590478911791   127.60047343    76.17623950
 Q    524 138 137     2.900160179653   131.94304340    34.62189967
 Q    525 524 138     1.581058317349    23.64777151    62.92059308
 Q    205 203  39     3.832465234574   116.97844904    66.95221177
 Q    527 205 203     2.895970619082   135.80197080   328.67545391
 Q    527 205 203     1.555900019096   160.09144780   345.85967048
 Q    322 320 290     3.673318469469   133.05270696    91.22290063
 Q    530 322 320     2.811694042704   160.03578894    85.49217530
 Q    530 322 320     1.562541854038   170.32012352   303.59464227
 Q    498 497 412     4.097220863724   104.12136754   198.42717863
 Q    533 498 497     2.798390275530   119.64311201   236.97911993
 Q    533 498 497     1.572338450661   141.87249627   215.84906435
 Q    131  37  35     4.532349667414    78.47956030   261.88712622
 Q    536 131  37     3.099438914252    65.85974210   336.24270518
 Q    536 131  37     1.637314383777    49.66625944   354.98087616
 Q    321 320 290     4.216673089539   124.74571622   279.62330910
 Q    539 321 320     2.773458799239    91.29128423   232.86949492
 Q    540 539 321     1.560369194256    27.98047182   335.79486955
 Q    478 477 476     3.977413397577    82.35281571   211.40335107
 Q    542 478 477     2.843205853672   133.54904791   248.58309465
 Q    542 478 477     1.576194729072   145.76632735   284.08236076
 Q    409 407 408     3.635009916495    94.08546174   101.52847783
 Q    545 409 407     2.979002062206   161.39637725   102.13883859
 Q    546 545 409     1.586807434332    23.32942902   178.25674903
 Q    140  64  62     4.675611710509   121.49192287    32.68677358
 Q    548 140  64     2.833707191463    71.74342959    32.45348056
 Q    549 548 140     1.557047184348    25.20606283   333.79152912
 Q    283 282 281     3.884662905654    87.78881365   106.68469011
 Q    551 283 282     2.979361664106   150.44183977   180.51121916
 Q    551 283 282     1.596902444547   171.03176059   146.62739861
 Q     68  29  11     3.432753971532   119.70442014   216.85508108
 Q    554  68  29     2.954869470162   116.20305717   126.42256190
 Q    555 554  68     1.628347524167    25.56102862   194.37067471
 Q    399 398 129     6.196284915090   175.25872871   101.00177613
 Q    557 399 400     3.076309312916   110.63020562    54.69479210
 Q    557 399 400     1.622745583469   128.29993360    38.89908975
 Q    295 294 293     3.903874166549   102.10806592    88.76482295
 Q    560 295 294     3.022203268405   145.71496574   251.42699858
 Q    560 295 294     1.629224512260   143.74305101   212.95849726
 Q    511 509 227     3.753901843267   122.58305977   273.52793252
 Q    563 511 509     2.989174031279   145.91150008   140.88667527
 Q    563 511 509     1.610707491036   164.05111491    92.24359589
 Q    490 489 488     3.746093109515    97.46824008   190.20005272
 Q    566 490 489     2.837485301480   139.47946498    44.65922973
 Q    567 566 490     1.555211313779    24.56374632   197.32911105
 Q    135 134  54     4.513637671910   135.87397047   279.03128747
 Q    569 135 134     3.045450649341    65.10145288   132.45031984
 Q    569 135 134     1.624395218523    53.66508189   155.26610590
 Q    271 269 179     4.182489489430    96.29349186   291.77662573
 Q    572 271 269     2.962955594476   153.37237812   157.01440801
 Q    572 271 269     1.586019573728   163.14779617    92.56622897
 Q    449 288 287     4.386770375136   133.64087203   260.19416233
 Q    575 449 288     2.721796108200    67.05981614   314.90116257
 Q    576 575 449     1.511899010407    29.78607366   324.28610422
 Q    363 362  99     4.907979310766   120.00479577   124.58033482
 Q    578 363 362     2.927063172371    60.12556674   339.72330213
 Q    579 578 363     1.577213930426    22.42737917    46.81468402
 Q    196 194 192     3.958919874086   102.74935252    82.19918282
 Q    581 196 194     3.101799953110   116.99566849   329.90906347
 Q    582 581 196     1.655318116864    22.30667604   184.09665077
 Q    580 579 578     4.194425842152    94.36202199   160.88209019
 Q    584 580 579     2.922728905413   153.21210244   312.59897836
 Q    585 584 580     1.578119334594    23.31933252   238.49689594
 Q    379 378 377     3.840423802570   113.32666465   147.53717288
 Q    587 379 378     2.858800280082   157.55816825    38.17900115
 Q    588 587 379     1.544612713202    26.08321274   177.11868937
 Q    326 254 135     4.332750958568    62.55661520   307.78892643
 Q    590 326 254     2.998954293249    78.20614401    69.05004031
 Q    591 590 326     1.624724944542    23.75838627   263.97233646
 Q    146  61  59     3.970763852873    91.16379481   330.05834295
 Q    593 146  61     2.821583243786   140.81425004   213.30699190
 Q    594 593 146     1.564026671748    27.28287617   214.23494953
 Q    158  86  25     3.931402526563    47.08526807    57.28027767
 Q    596 158  86     2.990846096154   156.98716673    13.28639556
 Q    597 596 158     1.587032465522    22.36415946   146.96324605
 Q    107  31  29     3.669671046794   103.70479289    55.65818530
 Q    599 107  31     2.767400531434   140.11645660   354.54221035
 Q    599 107  31     1.528343392608   163.09766107    28.23464561
 Q    176 162 161     4.195149455690    59.22981864   268.23864261
 Q    602 176 162     2.822405779815    82.76275217   288.61536955
 Q    602 176 162     1.536499586644    69.41971443   310.55753161
 Q    486 485  47     4.251589833762   156.16350788   351.90813440
 Q    605 486 485     3.056102589582    71.08787033   330.75430416
 Q    606 605 486     1.636550838171    22.66434556   326.80464676
 Q    337 335 189     3.794587016652    99.13592530   348.62598796
 Q    608 337 335     3.000382877011   158.57156003   239.27660837
 Q    608 337 335     1.619882236469   159.55040918   304.82473096
 Q    244 243 242     3.417949909962   102.92119040   208.24326486
 Q    611 244 243     3.141609311078   151.02355404   288.85514045
 Q    611 244 243     1.685250095426   172.18203475   276.85538743

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final099.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   3012
Number of shells                            ...   1204
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2676
   # of shells in Aux-J                     ...    940
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    277261
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    328313
          la=0 lb=0:  73155 shell pairs
          la=1 lb=0:  80155 shell pairs
          la=1 lb=1:  21951 shell pairs
          la=2 lb=0:  41183 shell pairs
          la=2 lb=1:  23526 shell pairs
          la=2 lb=2:   6072 shell pairs
          la=3 lb=0:  16071 shell pairs
          la=3 lb=1:   9399 shell pairs
          la=3 lb=2:   4770 shell pairs
          la=3 lb=3:    979 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6009.987633990492 Eh

SHARK setup successfully completed in   9.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 393.8 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final099.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   6009.9876339905 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.236e-06
Time for diagonalization                   ...    1.220 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.470 sec
Total time needed                          ...    2.739 sec

Time for model grid setup =    2.161 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    369.961007598
     EX              =   -321.140298154
     EC              =    -12.632340641
     EX+EC           =   -333.772638796
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.6 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                  ...   476861
Total number of batches                      ...     7640
Average number of points per batch           ...       62
Average number of grid points per atom       ...      778
Time for grid setup =    7.548 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                  ...    60599
Total number of batches                      ...     1179
Average number of points per batch           ...       51
Average number of grid points per atom       ...       99
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   131933
Total number of batches                      ...     2256
Average number of points per batch           ...       58
Average number of grid points per atom       ...      215
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                  ...   281894
Total number of batches                      ...     4581
Average number of points per batch           ...       61
Average number of grid points per atom       ...      460
UseSFitting                                  ... on

Time for X-Grid setup             =   14.622 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.227 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2912.9447308406   0.000000000000 2.84559175  0.00224858  0.3991838 0.7000
  1  -2914.6623653054  -1.717634464808 1.98524300  0.00163447  0.1538401 0.7000
                               ***Turning on DIIS***
  2  -2915.2076768218  -0.545311516435 0.88921410  0.00103370  0.0364629 0.0000
  3  -2916.1961294902  -0.988452668396 1.90738779  0.00147809  0.0891505 0.0000
  4  -2916.3808894675  -0.184759977264 0.38515331  0.00032900  0.0166439 0.0000
  5  -2916.3868281892  -0.005938721679 0.10481594  0.00008949  0.0049722 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  -2916.38721085  -0.0003826621  0.000167  0.000167  0.016873  0.000021
               *** Restarting incremental Fock matrix formation ***
  7  -2916.38725296  -0.0000421097  0.000095  0.000413  0.065029  0.000073
  8  -2916.38725558  -0.0000026163  0.000097  0.000095  0.015857  0.000016
  9  -2916.38726228  -0.0000067004  0.000014  0.000068  0.012987  0.000018
 10  -2916.38726243  -0.0000001562  0.000013  0.000011  0.014318  0.000009
 11  -2916.38726255  -0.0000001173  0.000003  0.000014  0.007428  0.000008
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.282394726 Eh
New exchange energy                            =    -65.282500394 Eh
Exchange energy change after final integration =     -0.000105667 Eh
Total energy after final integration           =  -2916.387368212 Eh
Final COS-X integration done in                =   100.845 sec

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

Total Energy       :        -2916.38736821 Eh          -79358.93482 eV

Components:
Nuclear Repulsion  :         6009.98763399 Eh          163540.07774 eV
Electronic Energy  :        -8926.37500220 Eh         -242899.01256 eV
One Electron Energy:       -16107.82389200 Eh         -438316.17166 eV
Two Electron Energy:         7181.44888980 Eh          195417.15911 eV
Max COSX asymmetry :            0.00003472 Eh               0.00094 eV

Virial components:
Potential Energy   :        -5656.21715091 Eh         -153913.49349 eV
Kinetic Energy     :         2739.82978270 Eh           74554.55867 eV
Virial Ratio       :            2.06444108


DFT components:
N(Alpha)           :      185.000286298087 electrons
N(Beta)            :      185.000286298087 electrons
N(Total)           :      370.000572596174 electrons
E(X)               :     -260.018476145589 Eh       
E(C)               :      -14.997421477219 Eh       
E(XC)              :     -275.015897622808 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.7253e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.3291e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0469e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7787e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3406e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final099.orca.gbw) ****
             **** DENSITY final099.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final099.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final099.orca.gbw) ****
             **** DENSITY final099.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.172232      -521.7029 
   1   2.0000     -19.171167      -521.6740 
   2   2.0000     -19.169025      -521.6157 
   3   2.0000     -19.166671      -521.5516 
   4   2.0000     -19.164125      -521.4824 
   5   2.0000     -19.153501      -521.1933 
   6   2.0000     -19.153172      -521.1843 
   7   2.0000     -19.148679      -521.0620 
   8   2.0000     -19.146823      -521.0115 
   9   2.0000     -19.145604      -520.9784 
  10   2.0000     -19.144847      -520.9578 
  11   2.0000     -19.137703      -520.7634 
  12   2.0000     -19.133652      -520.6531 
  13   2.0000     -19.132719      -520.6278 
  14   2.0000     -19.131045      -520.5822 
  15   2.0000     -19.130098      -520.5564 
  16   2.0000     -19.129082      -520.5288 
  17   2.0000     -19.128341      -520.5086 
  18   2.0000     -19.123728      -520.3831 
  19   2.0000     -19.123236      -520.3697 
  20   2.0000     -19.122876      -520.3599 
  21   2.0000     -19.121658      -520.3268 
  22   2.0000     -19.121489      -520.3222 
  23   2.0000     -19.120056      -520.2832 
  24   2.0000     -19.119666      -520.2726 
  25   2.0000     -19.119077      -520.2565 
  26   2.0000     -19.115846      -520.1686 
  27   2.0000     -19.115550      -520.1606 
  28   2.0000     -19.113358      -520.1009 
  29   2.0000     -19.111908      -520.0615 
  30   2.0000     -19.110610      -520.0261 
  31   2.0000     -19.110137      -520.0133 
  32   2.0000     -19.109946      -520.0081 
  33   2.0000     -19.082656      -519.2655 
  34   2.0000     -10.211803      -277.8773 
  35   2.0000     -10.195365      -277.4300 
  36   2.0000     -10.147581      -276.1297 
  37   2.0000     -10.141488      -275.9639 
  38   2.0000      -1.061656       -28.8891 
  39   2.0000      -1.058396       -28.8004 
  40   2.0000      -1.054226       -28.6870 
  41   2.0000      -1.050886       -28.5961 
  42   2.0000      -1.045440       -28.4479 
  43   2.0000      -1.041417       -28.3384 
  44   2.0000      -1.036806       -28.2129 
  45   2.0000      -1.031365       -28.0649 
  46   2.0000      -1.028355       -27.9830 
  47   2.0000      -1.026072       -27.9208 
  48   2.0000      -1.024781       -27.8857 
  49   2.0000      -1.022034       -27.8110 
  50   2.0000      -1.021181       -27.7878 
  51   2.0000      -1.020519       -27.7697 
  52   2.0000      -1.019494       -27.7418 
  53   2.0000      -1.016096       -27.6494 
  54   2.0000      -1.015866       -27.6431 
  55   2.0000      -1.008977       -27.4557 
  56   2.0000      -1.006030       -27.3755 
  57   2.0000      -1.005860       -27.3708 
  58   2.0000      -1.005486       -27.3607 
  59   2.0000      -1.005341       -27.3567 
  60   2.0000      -1.003962       -27.3192 
  61   2.0000      -1.003316       -27.3016 
  62   2.0000      -1.000991       -27.2384 
  63   2.0000      -0.998703       -27.1761 
  64   2.0000      -0.996269       -27.1099 
  65   2.0000      -0.992546       -27.0085 
  66   2.0000      -0.989544       -26.9269 
  67   2.0000      -0.987180       -26.8625 
  68   2.0000      -0.986572       -26.8460 
  69   2.0000      -0.979381       -26.6503 
  70   2.0000      -0.974976       -26.5305 
  71   2.0000      -0.966077       -26.2883 
  72   2.0000      -0.788174       -21.4473 
  73   2.0000      -0.708450       -19.2779 
  74   2.0000      -0.626045       -17.0355 
  75   2.0000      -0.603263       -16.4156 
  76   2.0000      -0.580696       -15.8015 
  77   2.0000      -0.578573       -15.7438 
  78   2.0000      -0.577378       -15.7113 
  79   2.0000      -0.574665       -15.6374 
  80   2.0000      -0.566736       -15.4217 
  81   2.0000      -0.561897       -15.2900 
  82   2.0000      -0.561424       -15.2771 
  83   2.0000      -0.556511       -15.1434 
  84   2.0000      -0.553004       -15.0480 
  85   2.0000      -0.549074       -14.9411 
  86   2.0000      -0.548437       -14.9237 
  87   2.0000      -0.548309       -14.9203 
  88   2.0000      -0.544832       -14.8256 
  89   2.0000      -0.543321       -14.7845 
  90   2.0000      -0.540860       -14.7176 
  91   2.0000      -0.536844       -14.6083 
  92   2.0000      -0.536379       -14.5956 
  93   2.0000      -0.533546       -14.5185 
  94   2.0000      -0.531307       -14.4576 
  95   2.0000      -0.530764       -14.4428 
  96   2.0000      -0.527100       -14.3431 
  97   2.0000      -0.526528       -14.3276 
  98   2.0000      -0.525851       -14.3091 
  99   2.0000      -0.522162       -14.2087 
 100   2.0000      -0.519529       -14.1371 
 101   2.0000      -0.510964       -13.9040 
 102   2.0000      -0.509428       -13.8622 
 103   2.0000      -0.508818       -13.8456 
 104   2.0000      -0.507389       -13.8067 
 105   2.0000      -0.506869       -13.7926 
 106   2.0000      -0.506448       -13.7811 
 107   2.0000      -0.503048       -13.6886 
 108   2.0000      -0.500671       -13.6240 
 109   2.0000      -0.491396       -13.3716 
 110   2.0000      -0.462504       -12.5854 
 111   2.0000      -0.453355       -12.3364 
 112   2.0000      -0.447872       -12.1872 
 113   2.0000      -0.447551       -12.1785 
 114   2.0000      -0.442053       -12.0289 
 115   2.0000      -0.441805       -12.0221 
 116   2.0000      -0.440813       -11.9951 
 117   2.0000      -0.432074       -11.7573 
 118   2.0000      -0.427397       -11.6301 
 119   2.0000      -0.424172       -11.5423 
 120   2.0000      -0.422283       -11.4909 
 121   2.0000      -0.416852       -11.3431 
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 1020   0.0000       1.658924        45.1416 
 1021   0.0000       1.661736        45.2181 
 1022   0.0000       1.666664        45.3522 
 1023   0.0000       1.669965        45.4421 
 1024   0.0000       1.672517        45.5115 
 1025   0.0000       1.674458        45.5643 
 1026   0.0000       1.679136        45.6916 
 1027   0.0000       1.682831        45.7922 
 1028   0.0000       1.685871        45.8749 
 1029   0.0000       1.687837        45.9284 
 1030   0.0000       1.690701        46.0063 
 1031   0.0000       1.695479        46.1363 
 1032   0.0000       1.698264        46.2121 
 1033   0.0000       1.699910        46.2569 
 1034   0.0000       1.705228        46.4016 
 1035   0.0000       1.707327        46.4587 
 1036   0.0000       1.715510        46.6814 
 1037   0.0000       1.723379        46.8955 
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 1044   0.0000       1.747579        47.5540 
 1045   0.0000       1.749368        47.6027 
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 1048   0.0000       1.757081        47.8126 
 1049   0.0000       1.760064        47.8938 
 1050   0.0000       1.762896        47.9708 
 1051   0.0000       1.764924        48.0260 
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 1054   0.0000       1.774696        48.2919 
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 1058   0.0000       1.785681        48.5908 
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 1066   0.0000       1.805259        49.1236 
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 1096   0.0000       1.881076        51.1867 
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 1137   0.0000       1.959291        53.3150 
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 1224   0.0000       2.112822        57.4928 
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 1456   0.0000       2.644412        71.9581 
 1457   0.0000       2.647001        72.0286 
 1458   0.0000       2.653504        72.2055 
 1459   0.0000       2.657198        72.3060 
 1460   0.0000       2.660270        72.3896 
 1461   0.0000       2.664257        72.4981 
 1462   0.0000       2.670639        72.6718 
 1463   0.0000       2.677690        72.8636 
 1464   0.0000       2.683843        73.0311 
 1465   0.0000       2.686503        73.1035 
 1466   0.0000       2.691108        73.2288 
 1467   0.0000       2.692698        73.2720 
 1468   0.0000       2.703453        73.5647 
 1469   0.0000       2.715117        73.8821 
 1470   0.0000       2.715395        73.8897 
 1471   0.0000       2.719855        74.0110 
 1472   0.0000       2.725314        74.1596 
 1473   0.0000       2.728067        74.2345 
 1474   0.0000       2.730847        74.3101 
 1475   0.0000       2.742666        74.6317 
 1476   0.0000       2.744182        74.6730 
 1477   0.0000       2.752310        74.8942 
 1478   0.0000       2.755872        74.9911 
 1479   0.0000       2.758483        75.0621 
 1480   0.0000       2.762809        75.1799 
 1481   0.0000       2.769429        75.3600 
 1482   0.0000       2.775084        75.5139 
 1483   0.0000       2.783091        75.7318 
 1484   0.0000       2.785779        75.8049 
 1485   0.0000       2.797960        76.1364 
 1486   0.0000       2.802576        76.2620 
 1487   0.0000       2.803332        76.2825 
 1488   0.0000       2.812470        76.5312 
 1489   0.0000       2.817329        76.6634 
 1490   0.0000       2.826538        76.9140 
 1491   0.0000       2.829675        76.9994 
 1492   0.0000       2.839696        77.2721 
 1493   0.0000       2.853066        77.6359 
 1494   0.0000       2.862126        77.8824 
 1495   0.0000       2.869244        78.0761 
 1496   0.0000       2.874113        78.2086 
 1497   0.0000       2.898824        78.8810 
 1498   0.0000       2.905789        79.0705 
 1499   0.0000       2.910506        79.1989 
 1500   0.0000       2.912088        79.2420 
 1501   0.0000       2.924599        79.5824 
 1502   0.0000       2.927516        79.6618 
 1503   0.0000       2.937794        79.9414 
 1504   0.0000       2.951532        80.3153 
 1505   0.0000       2.957463        80.4767 
 1506   0.0000       2.976515        80.9951 
 1507   0.0000       2.984958        81.2248 
 1508   0.0000       2.990664        81.3801 
 1509   0.0000       3.010823        81.9287 
 1510   0.0000       3.044406        82.8425 
 1511   0.0000       3.056900        83.1825 
 1512   0.0000       3.070550        83.5539 
 1513   0.0000       3.083002        83.8927 
 1514   0.0000       3.108328        84.5819 
 1515   0.0000       3.122752        84.9744 
 1516   0.0000       3.131251        85.2057 
 1517   0.0000       3.155701        85.8710 
 1518   0.0000       3.158077        85.9357 
 1519   0.0000       3.163839        86.0924 
 1520   0.0000       3.179057        86.5065 
 1521   0.0000       3.186157        86.6997 
 1522   0.0000       3.194298        86.9213 
 1523   0.0000       3.200689        87.0952 
 1524   0.0000       3.213657        87.4481 
 1525   0.0000       3.216274        87.5193 
 1526   0.0000       3.237265        88.0905 
 1527   0.0000       3.239972        88.1641 
 1528   0.0000       3.250267        88.4443 
 1529   0.0000       3.256588        88.6163 
 1530   0.0000       3.266139        88.8761 
 1531   0.0000       3.273512        89.0768 
 1532   0.0000       3.276169        89.1491 
 1533   0.0000       3.280355        89.2630 
 1534   0.0000       3.280846        89.2763 
 1535   0.0000       3.290071        89.5274 
 1536   0.0000       3.300356        89.8073 
 1537   0.0000       3.301274        89.8322 
 1538   0.0000       3.301789        89.8463 
 1539   0.0000       3.306299        89.9690 
 1540   0.0000       3.307103        89.9909 
 1541   0.0000       3.310347        90.0791 
 1542   0.0000       3.317991        90.2871 
 1543   0.0000       3.322359        90.4060 
 1544   0.0000       3.323059        90.4250 
 1545   0.0000       3.324054        90.4521 
 1546   0.0000       3.330101        90.6167 
 1547   0.0000       3.334499        90.7363 
 1548   0.0000       3.336085        90.7795 
 1549   0.0000       3.340337        90.8952 
 1550   0.0000       3.352659        91.2305 
 1551   0.0000       3.354345        91.2764 
 1552   0.0000       3.356996        91.3485 
 1553   0.0000       3.357515        91.3626 
 1554   0.0000       3.363431        91.5236 
 1555   0.0000       3.364201        91.5446 
 1556   0.0000       3.370856        91.7256 
 1557   0.0000       3.371222        91.7356 
 1558   0.0000       3.375318        91.8471 
 1559   0.0000       3.379612        91.9639 
 1560   0.0000       3.381571        92.0172 
 1561   0.0000       3.384058        92.0849 
 1562   0.0000       3.384925        92.1085 
 1563   0.0000       3.390324        92.2554 
 1564   0.0000       3.391477        92.2868 
 1565   0.0000       3.393449        92.3405 
 1566   0.0000       3.398232        92.4706 
 1567   0.0000       3.400317        92.5273 
 1568   0.0000       3.409362        92.7735 
 1569   0.0000       3.410547        92.8057 
 1570   0.0000       3.412645        92.8628 
 1571   0.0000       3.416857        92.9774 
 1572   0.0000       3.420060        93.0646 
 1573   0.0000       3.423638        93.1619 
 1574   0.0000       3.426589        93.2422 
 1575   0.0000       3.426754        93.2467 
 1576   0.0000       3.433302        93.4249 
 1577   0.0000       3.434568        93.4594 
 1578   0.0000       3.437054        93.5270 
 1579   0.0000       3.440357        93.6169 
 1580   0.0000       3.441082        93.6366 
 1581   0.0000       3.441757        93.6550 
 1582   0.0000       3.448673        93.8431 
 1583   0.0000       3.450015        93.8797 
 1584   0.0000       3.452610        93.9503 
 1585   0.0000       3.453930        93.9862 
 1586   0.0000       3.456420        94.0540 
 1587   0.0000       3.459823        94.1466 
 1588   0.0000       3.462061        94.2075 
 1589   0.0000       3.464364        94.2701 
 1590   0.0000       3.465660        94.3054 
 1591   0.0000       3.468103        94.3719 
 1592   0.0000       3.469531        94.4107 
 1593   0.0000       3.471684        94.4693 
 1594   0.0000       3.475267        94.5668 
 1595   0.0000       3.477801        94.6358 
 1596   0.0000       3.483443        94.7893 
 1597   0.0000       3.485241        94.8382 
 1598   0.0000       3.490526        94.9821 
 1599   0.0000       3.492584        95.0380 
 1600   0.0000       3.492739        95.0423 
 1601   0.0000       3.494865        95.1001 
 1602   0.0000       3.498788        95.2069 
 1603   0.0000       3.499573        95.2282 
 1604   0.0000       3.503808        95.3435 
 1605   0.0000       3.505326        95.3848 
 1606   0.0000       3.508163        95.4620 
 1607   0.0000       3.509580        95.5005 
 1608   0.0000       3.511143        95.5431 
 1609   0.0000       3.514489        95.6341 
 1610   0.0000       3.516335        95.6843 
 1611   0.0000       3.522013        95.8388 
 1612   0.0000       3.522538        95.8531 
 1613   0.0000       3.524308        95.9013 
 1614   0.0000       3.524708        95.9122 
 1615   0.0000       3.528626        96.0188 
 1616   0.0000       3.531050        96.0848 
 1617   0.0000       3.532316        96.1192 
 1618   0.0000       3.536010        96.2197 
 1619   0.0000       3.536473        96.2323 
 1620   0.0000       3.542651        96.4004 
 1621   0.0000       3.548248        96.5528 
 1622   0.0000       3.550421        96.6119 
 1623   0.0000       3.553045        96.6833 
 1624   0.0000       3.555639        96.7539 
 1625   0.0000       3.558137        96.8218 
 1626   0.0000       3.559874        96.8691 
 1627   0.0000       3.565175        97.0133 
 1628   0.0000       3.569535        97.1320 
 1629   0.0000       3.571292        97.1798 
 1630   0.0000       3.576270        97.3152 
 1631   0.0000       3.577888        97.3593 
 1632   0.0000       3.580625        97.4338 
 1633   0.0000       3.582966        97.4975 
 1634   0.0000       3.588642        97.6519 
 1635   0.0000       3.590410        97.7000 
 1636   0.0000       3.590945        97.7146 
 1637   0.0000       3.596670        97.8704 
 1638   0.0000       3.598821        97.9289 
 1639   0.0000       3.603531        98.0571 
 1640   0.0000       3.608632        98.1959 
 1641   0.0000       3.613010        98.3150 
 1642   0.0000       3.615778        98.3903 
 1643   0.0000       3.619438        98.4899 
 1644   0.0000       3.623121        98.5901 
 1645   0.0000       3.624410        98.6252 
 1646   0.0000       3.626715        98.6879 
 1647   0.0000       3.629118        98.7533 
 1648   0.0000       3.634147        98.8902 
 1649   0.0000       3.636617        98.9574 
 1650   0.0000       3.638079        98.9972 
 1651   0.0000       3.641591        99.0927 
 1652   0.0000       3.642470        99.1167 
 1653   0.0000       3.643266        99.1383 
 1654   0.0000       3.645047        99.1868 
 1655   0.0000       3.646242        99.2193 
 1656   0.0000       3.649589        99.3104 
 1657   0.0000       3.652098        99.3786 
 1658   0.0000       3.654694        99.4493 
 1659   0.0000       3.659299        99.5746 
 1660   0.0000       3.661186        99.6259 
 1661   0.0000       3.663740        99.6954 
 1662   0.0000       3.665790        99.7512 
 1663   0.0000       3.670569        99.8812 
 1664   0.0000       3.674503        99.9883 
 1665   0.0000       3.676033       100.0299 
 1666   0.0000       3.678032       100.0843 
 1667   0.0000       3.680118       100.1411 
 1668   0.0000       3.683340       100.2288 
 1669   0.0000       3.684818       100.2690 
 1670   0.0000       3.687568       100.3438 
 1671   0.0000       3.689888       100.4070 
 1672   0.0000       3.694742       100.5390 
 1673   0.0000       3.698306       100.6360 
 1674   0.0000       3.700535       100.6967 
 1675   0.0000       3.702699       100.7556 
 1676   0.0000       3.706252       100.8523 
 1677   0.0000       3.708968       100.9261 
 1678   0.0000       3.711461       100.9940 
 1679   0.0000       3.713752       101.0563 
 1680   0.0000       3.716574       101.1331 
 1681   0.0000       3.719107       101.2020 
 1682   0.0000       3.720669       101.2445 
 1683   0.0000       3.727053       101.4183 
 1684   0.0000       3.728147       101.4480 
 1685   0.0000       3.730979       101.5251 
 1686   0.0000       3.734965       101.6336 
 1687   0.0000       3.738655       101.7340 
 1688   0.0000       3.740762       101.7913 
 1689   0.0000       3.741235       101.8042 
 1690   0.0000       3.745506       101.9204 
 1691   0.0000       3.746732       101.9538 
 1692   0.0000       3.748902       102.0128 
 1693   0.0000       3.750245       102.0493 
 1694   0.0000       3.753075       102.1264 
 1695   0.0000       3.755889       102.2029 
 1696   0.0000       3.757726       102.2529 
 1697   0.0000       3.762513       102.3832 
 1698   0.0000       3.767081       102.5075 
 1699   0.0000       3.767776       102.5264 
 1700   0.0000       3.771761       102.6348 
 1701   0.0000       3.774009       102.6960 
 1702   0.0000       3.776773       102.7712 
 1703   0.0000       3.780051       102.8604 
 1704   0.0000       3.783232       102.9470 
 1705   0.0000       3.786238       103.0288 
 1706   0.0000       3.788484       103.0899 
 1707   0.0000       3.790597       103.1474 
 1708   0.0000       3.791322       103.1671 
 1709   0.0000       3.793736       103.2328 
 1710   0.0000       3.798959       103.3749 
 1711   0.0000       3.800184       103.4083 
 1712   0.0000       3.804287       103.5199 
 1713   0.0000       3.805104       103.5421 
 1714   0.0000       3.811598       103.7188 
 1715   0.0000       3.813634       103.7743 
 1716   0.0000       3.816275       103.8461 
 1717   0.0000       3.818880       103.9170 
 1718   0.0000       3.823677       104.0475 
 1719   0.0000       3.826745       104.1310 
 1720   0.0000       3.830413       104.2308 
 1721   0.0000       3.832708       104.2933 
 1722   0.0000       3.834723       104.3481 
 1723   0.0000       3.835326       104.3645 
 1724   0.0000       3.837999       104.4373 
 1725   0.0000       3.841328       104.5279 
 1726   0.0000       3.843665       104.5915 
 1727   0.0000       3.847953       104.7081 
 1728   0.0000       3.848401       104.7203 
 1729   0.0000       3.849593       104.7528 
 1730   0.0000       3.854220       104.8786 
 1731   0.0000       3.856236       104.9335 
 1732   0.0000       3.858898       105.0060 
 1733   0.0000       3.860836       105.0587 
 1734   0.0000       3.863800       105.1393 
 1735   0.0000       3.866453       105.2115 
 1736   0.0000       3.869126       105.2843 
 1737   0.0000       3.876426       105.4829 
 1738   0.0000       3.880764       105.6010 
 1739   0.0000       3.881533       105.6219 
 1740   0.0000       3.886104       105.7463 
 1741   0.0000       3.887961       105.7968 
 1742   0.0000       3.889073       105.8271 
 1743   0.0000       3.892194       105.9120 
 1744   0.0000       3.894266       105.9684 
 1745   0.0000       3.894851       105.9843 
 1746   0.0000       3.896597       106.0318 
 1747   0.0000       3.900049       106.1257 
 1748   0.0000       3.901555       106.1667 
 1749   0.0000       3.903681       106.2246 
 1750   0.0000       3.906404       106.2987 
 1751   0.0000       3.908892       106.3664 
 1752   0.0000       3.910855       106.4198 
 1753   0.0000       3.912751       106.4714 
 1754   0.0000       3.914334       106.5144 
 1755   0.0000       3.915535       106.5471 
 1756   0.0000       3.919015       106.6418 
 1757   0.0000       3.921668       106.7140 
 1758   0.0000       3.923157       106.7545 
 1759   0.0000       3.924857       106.8008 
 1760   0.0000       3.925458       106.8171 
 1761   0.0000       3.928402       106.8973 
 1762   0.0000       3.930234       106.9471 
 1763   0.0000       3.933371       107.0325 
 1764   0.0000       3.935314       107.0853 
 1765   0.0000       3.937873       107.1550 
 1766   0.0000       3.938218       107.1643 
 1767   0.0000       3.939448       107.1978 
 1768   0.0000       3.942098       107.2699 
 1769   0.0000       3.943547       107.3094 
 1770   0.0000       3.945589       107.3649 
 1771   0.0000       3.946023       107.3767 
 1772   0.0000       3.948212       107.4363 
 1773   0.0000       3.949332       107.4668 
 1774   0.0000       3.950529       107.4994 
 1775   0.0000       3.952424       107.5509 
 1776   0.0000       3.954333       107.6029 
 1777   0.0000       3.955577       107.6367 
 1778   0.0000       3.960797       107.7788 
 1779   0.0000       3.962877       107.8354 
 1780   0.0000       3.963869       107.8624 
 1781   0.0000       3.964544       107.8807 
 1782   0.0000       3.966090       107.9228 
 1783   0.0000       3.968481       107.9879 
 1784   0.0000       3.969402       108.0129 
 1785   0.0000       3.971024       108.0571 
 1786   0.0000       3.973981       108.1375 
 1787   0.0000       3.976498       108.2060 
 1788   0.0000       3.977621       108.2366 
 1789   0.0000       3.978635       108.2641 
 1790   0.0000       3.981118       108.3317 
 1791   0.0000       3.981701       108.3476 
 1792   0.0000       3.983601       108.3993 
 1793   0.0000       3.984736       108.4302 
 1794   0.0000       3.985668       108.4555 
 1795   0.0000       3.987770       108.5128 
 1796   0.0000       3.988425       108.5306 
 1797   0.0000       3.989480       108.5593 
 1798   0.0000       3.992786       108.6492 
 1799   0.0000       3.996511       108.7506 
 1800   0.0000       3.998647       108.8087 
 1801   0.0000       3.999003       108.8184 
 1802   0.0000       4.005495       108.9951 
 1803   0.0000       4.005852       109.0048 
 1804   0.0000       4.008034       109.0642 
 1805   0.0000       4.008342       109.0725 
 1806   0.0000       4.010408       109.1287 
 1807   0.0000       4.012252       109.1789 
 1808   0.0000       4.012879       109.1960 
 1809   0.0000       4.016099       109.2836 
 1810   0.0000       4.017744       109.3284 
 1811   0.0000       4.020704       109.4089 
 1812   0.0000       4.021527       109.4313 
 1813   0.0000       4.022200       109.4496 
 1814   0.0000       4.025366       109.5358 
 1815   0.0000       4.027487       109.5935 
 1816   0.0000       4.028223       109.6135 
 1817   0.0000       4.032027       109.7170 
 1818   0.0000       4.033528       109.7579 
 1819   0.0000       4.034301       109.7789 
 1820   0.0000       4.035577       109.8136 
 1821   0.0000       4.039162       109.9112 
 1822   0.0000       4.041088       109.9636 
 1823   0.0000       4.043898       110.0401 
 1824   0.0000       4.046557       110.1124 
 1825   0.0000       4.046912       110.1221 
 1826   0.0000       4.048756       110.1722 
 1827   0.0000       4.050407       110.2172 
 1828   0.0000       4.053426       110.2993 
 1829   0.0000       4.054897       110.3394 
 1830   0.0000       4.058396       110.4346 
 1831   0.0000       4.058936       110.4493 
 1832   0.0000       4.059500       110.4646 
 1833   0.0000       4.062044       110.5338 
 1834   0.0000       4.063724       110.5795 
 1835   0.0000       4.065108       110.6172 
 1836   0.0000       4.068169       110.7005 
 1837   0.0000       4.068880       110.7199 
 1838   0.0000       4.069627       110.7402 
 1839   0.0000       4.072783       110.8261 
 1840   0.0000       4.073577       110.8477 
 1841   0.0000       4.074835       110.8819 
 1842   0.0000       4.076071       110.9155 
 1843   0.0000       4.080954       111.0484 
 1844   0.0000       4.082450       111.0891 
 1845   0.0000       4.082983       111.1036 
 1846   0.0000       4.084566       111.1467 
 1847   0.0000       4.085697       111.1775 
 1848   0.0000       4.087544       111.2277 
 1849   0.0000       4.088532       111.2546 
 1850   0.0000       4.091266       111.3290 
 1851   0.0000       4.092587       111.3649 
 1852   0.0000       4.094895       111.4278 
 1853   0.0000       4.095822       111.4530 
 1854   0.0000       4.097888       111.5092 
 1855   0.0000       4.102390       111.6317 
 1856   0.0000       4.103742       111.6685 
 1857   0.0000       4.104855       111.6988 
 1858   0.0000       4.106913       111.7548 
 1859   0.0000       4.108084       111.7866 
 1860   0.0000       4.109979       111.8382 
 1861   0.0000       4.110605       111.8552 
 1862   0.0000       4.112662       111.9112 
 1863   0.0000       4.114641       111.9651 
 1864   0.0000       4.117495       112.0427 
 1865   0.0000       4.118733       112.0764 
 1866   0.0000       4.122333       112.1744 
 1867   0.0000       4.124226       112.2259 
 1868   0.0000       4.128649       112.3463 
 1869   0.0000       4.130703       112.4021 
 1870   0.0000       4.133202       112.4701 
 1871   0.0000       4.134728       112.5117 
 1872   0.0000       4.136048       112.5476 
 1873   0.0000       4.141181       112.6873 
 1874   0.0000       4.141769       112.7033 
 1875   0.0000       4.144102       112.7667 
 1876   0.0000       4.145111       112.7942 
 1877   0.0000       4.147984       112.8724 
 1878   0.0000       4.149356       112.9097 
 1879   0.0000       4.151731       112.9743 
 1880   0.0000       4.154136       113.0398 
 1881   0.0000       4.156313       113.0990 
 1882   0.0000       4.159861       113.1956 
 1883   0.0000       4.160685       113.2180 
 1884   0.0000       4.164153       113.3124 
 1885   0.0000       4.167426       113.4014 
 1886   0.0000       4.168932       113.4424 
 1887   0.0000       4.171356       113.5084 
 1888   0.0000       4.172700       113.5449 
 1889   0.0000       4.174957       113.6063 
 1890   0.0000       4.176454       113.6471 
 1891   0.0000       4.179917       113.7413 
 1892   0.0000       4.182338       113.8072 
 1893   0.0000       4.184263       113.8596 
 1894   0.0000       4.186305       113.9151 
 1895   0.0000       4.190502       114.0294 
 1896   0.0000       4.191861       114.0663 
 1897   0.0000       4.194535       114.1391 
 1898   0.0000       4.197779       114.2274 
 1899   0.0000       4.199611       114.2772 
 1900   0.0000       4.201157       114.3193 
 1901   0.0000       4.204028       114.3974 
 1902   0.0000       4.206054       114.4525 
 1903   0.0000       4.210313       114.5684 
 1904   0.0000       4.211148       114.5912 
 1905   0.0000       4.212211       114.6201 
 1906   0.0000       4.216598       114.7395 
 1907   0.0000       4.219162       114.8092 
 1908   0.0000       4.222078       114.8886 
 1909   0.0000       4.224234       114.9473 
 1910   0.0000       4.226153       114.9995 
 1911   0.0000       4.227800       115.0443 
 1912   0.0000       4.232385       115.1690 
 1913   0.0000       4.234711       115.2323 
 1914   0.0000       4.238941       115.3474 
 1915   0.0000       4.241354       115.4131 
 1916   0.0000       4.243444       115.4700 
 1917   0.0000       4.245831       115.5349 
 1918   0.0000       4.248442       115.6060 
 1919   0.0000       4.251219       115.6816 
 1920   0.0000       4.253664       115.7481 
 1921   0.0000       4.255750       115.8049 
 1922   0.0000       4.259887       115.9174 
 1923   0.0000       4.261335       115.9568 
 1924   0.0000       4.263297       116.0102 
 1925   0.0000       4.265081       116.0588 
 1926   0.0000       4.269284       116.1731 
 1927   0.0000       4.271948       116.2456 
 1928   0.0000       4.275685       116.3473 
 1929   0.0000       4.277443       116.3951 
 1930   0.0000       4.281323       116.5007 
 1931   0.0000       4.285646       116.6184 
 1932   0.0000       4.288591       116.6985 
 1933   0.0000       4.290829       116.7594 
 1934   0.0000       4.292381       116.8016 
 1935   0.0000       4.293897       116.8429 
 1936   0.0000       4.300902       117.0335 
 1937   0.0000       4.304444       117.1299 
 1938   0.0000       4.308006       117.2268 
 1939   0.0000       4.312020       117.3360 
 1940   0.0000       4.312774       117.3565 
 1941   0.0000       4.313882       117.3867 
 1942   0.0000       4.317328       117.4805 
 1943   0.0000       4.324710       117.6813 
 1944   0.0000       4.327702       117.7627 
 1945   0.0000       4.332077       117.8818 
 1946   0.0000       4.333461       117.9195 
 1947   0.0000       4.335672       117.9796 
 1948   0.0000       4.337486       118.0290 
 1949   0.0000       4.340819       118.1197 
 1950   0.0000       4.342286       118.1596 
 1951   0.0000       4.346077       118.2628 
 1952   0.0000       4.352965       118.4502 
 1953   0.0000       4.354327       118.4873 
 1954   0.0000       4.356647       118.5504 
 1955   0.0000       4.367211       118.8378 
 1956   0.0000       4.368038       118.8603 
 1957   0.0000       4.368792       118.8809 
 1958   0.0000       4.373298       119.0035 
 1959   0.0000       4.378270       119.1388 
 1960   0.0000       4.379210       119.1644 
 1961   0.0000       4.382014       119.2407 
 1962   0.0000       4.384026       119.2954 
 1963   0.0000       4.386977       119.3757 
 1964   0.0000       4.393095       119.5422 
 1965   0.0000       4.398548       119.6906 
 1966   0.0000       4.404385       119.8494 
 1967   0.0000       4.407939       119.9461 
 1968   0.0000       4.413041       120.0850 
 1969   0.0000       4.418888       120.2440 
 1970   0.0000       4.420678       120.2928 
 1971   0.0000       4.423182       120.3609 
 1972   0.0000       4.428504       120.5057 
 1973   0.0000       4.430481       120.5595 
 1974   0.0000       4.434451       120.6676 
 1975   0.0000       4.436872       120.7334 
 1976   0.0000       4.442682       120.8915 
 1977   0.0000       4.448388       121.0468 
 1978   0.0000       4.451617       121.1346 
 1979   0.0000       4.455720       121.2463 
 1980   0.0000       4.460260       121.3699 
 1981   0.0000       4.463472       121.4573 
 1982   0.0000       4.466665       121.5441 
 1983   0.0000       4.470267       121.6422 
 1984   0.0000       4.476493       121.8116 
 1985   0.0000       4.480261       121.9141 
 1986   0.0000       4.481920       121.9592 
 1987   0.0000       4.490607       122.1956 
 1988   0.0000       4.496454       122.3547 
 1989   0.0000       4.502726       122.5254 
 1990   0.0000       4.510559       122.7386 
 1991   0.0000       4.517396       122.9246 
 1992   0.0000       4.522631       123.0670 
 1993   0.0000       4.524194       123.1096 
 1994   0.0000       4.536234       123.4372 
 1995   0.0000       4.538334       123.4943 
 1996   0.0000       4.541954       123.5928 
 1997   0.0000       4.542834       123.6168 
 1998   0.0000       4.555142       123.9517 
 1999   0.0000       4.555518       123.9619 
 2000   0.0000       4.564204       124.1983 
 2001   0.0000       4.565062       124.2217 
 2002   0.0000       4.569082       124.3310 
 2003   0.0000       4.572986       124.4373 
 2004   0.0000       4.576951       124.5452 
 2005   0.0000       4.579160       124.6053 
 2006   0.0000       4.585227       124.7704 
 2007   0.0000       4.598957       125.1440 
 2008   0.0000       4.603673       125.2723 
 2009   0.0000       4.605137       125.3122 
 2010   0.0000       4.611923       125.4968 
 2011   0.0000       4.618960       125.6883 
 2012   0.0000       4.624447       125.8376 
 2013   0.0000       4.629925       125.9867 
 2014   0.0000       4.633959       126.0964 
 2015   0.0000       4.638676       126.2248 
 2016   0.0000       4.644684       126.3883 
 2017   0.0000       4.650655       126.5507 
 2018   0.0000       4.653831       126.6372 
 2019   0.0000       4.661023       126.8329 
 2020   0.0000       4.667685       127.0142 
 2021   0.0000       4.669244       127.0566 
 2022   0.0000       4.671994       127.1314 
 2023   0.0000       4.678181       127.2998 
 2024   0.0000       4.681161       127.3809 
 2025   0.0000       4.687673       127.5581 
 2026   0.0000       4.688608       127.5835 
 2027   0.0000       4.693171       127.7077 
 2028   0.0000       4.698907       127.8637 
 2029   0.0000       4.708457       128.1236 
 2030   0.0000       4.710601       128.1820 
 2031   0.0000       4.713748       128.2676 
 2032   0.0000       4.714639       128.2919 
 2033   0.0000       4.718344       128.3927 
 2034   0.0000       4.719690       128.4293 
 2035   0.0000       4.724685       128.5652 
 2036   0.0000       4.726048       128.6023 
 2037   0.0000       4.727706       128.6474 
 2038   0.0000       4.732414       128.7755 
 2039   0.0000       4.737145       128.9043 
 2040   0.0000       4.739498       128.9683 
 2041   0.0000       4.744306       129.0991 
 2042   0.0000       4.748607       129.2162 
 2043   0.0000       4.749214       129.2327 
 2044   0.0000       4.754672       129.3812 
 2045   0.0000       4.756550       129.4323 
 2046   0.0000       4.759883       129.5230 
 2047   0.0000       4.760551       129.5412 
 2048   0.0000       4.761776       129.5745 
 2049   0.0000       4.764352       129.6446 
 2050   0.0000       4.769484       129.7842 
 2051   0.0000       4.774065       129.9089 
 2052   0.0000       4.775572       129.9499 
 2053   0.0000       4.777900       130.0133 
 2054   0.0000       4.780108       130.0734 
 2055   0.0000       4.781639       130.1150 
 2056   0.0000       4.783217       130.1580 
 2057   0.0000       4.786786       130.2551 
 2058   0.0000       4.787852       130.2841 
 2059   0.0000       4.789073       130.3173 
 2060   0.0000       4.792422       130.4084 
 2061   0.0000       4.795019       130.4791 
 2062   0.0000       4.796913       130.5307 
 2063   0.0000       4.798891       130.5845 
 2064   0.0000       4.800418       130.6260 
 2065   0.0000       4.802834       130.6918 
 2066   0.0000       4.805318       130.7594 
 2067   0.0000       4.807848       130.8282 
 2068   0.0000       4.808992       130.8593 
 2069   0.0000       4.812623       130.9581 
 2070   0.0000       4.813485       130.9816 
 2071   0.0000       4.815397       131.0336 
 2072   0.0000       4.816862       131.0735 
 2073   0.0000       4.821514       131.2001 
 2074   0.0000       4.823803       131.2624 
 2075   0.0000       4.825102       131.2977 
 2076   0.0000       4.826822       131.3445 
 2077   0.0000       4.831517       131.4723 
 2078   0.0000       4.833610       131.5292 
 2079   0.0000       4.834447       131.5520 
 2080   0.0000       4.837220       131.6275 
 2081   0.0000       4.839762       131.6966 
 2082   0.0000       4.841314       131.7388 
 2083   0.0000       4.843189       131.7899 
 2084   0.0000       4.844340       131.8212 
 2085   0.0000       4.849581       131.9638 
 2086   0.0000       4.850046       131.9765 
 2087   0.0000       4.852755       132.0502 
 2088   0.0000       4.854178       132.0889 
 2089   0.0000       4.857475       132.1786 
 2090   0.0000       4.859506       132.2339 
 2091   0.0000       4.860226       132.2535 
 2092   0.0000       4.866971       132.4370 
 2093   0.0000       4.872668       132.5920 
 2094   0.0000       4.875451       132.6678 
 2095   0.0000       4.878455       132.7495 
 2096   0.0000       4.879800       132.7861 
 2097   0.0000       4.882191       132.8512 
 2098   0.0000       4.886480       132.9679 
 2099   0.0000       4.890345       133.0731 
 2100   0.0000       4.892849       133.1412 
 2101   0.0000       4.895314       133.2083 
 2102   0.0000       4.895650       133.2174 
 2103   0.0000       4.897207       133.2598 
 2104   0.0000       4.901013       133.3633 
 2105   0.0000       4.902021       133.3908 
 2106   0.0000       4.904232       133.4509 
 2107   0.0000       4.909619       133.5975 
 2108   0.0000       4.914540       133.7314 
 2109   0.0000       4.917571       133.8139 
 2110   0.0000       4.922783       133.9557 
 2111   0.0000       4.925659       134.0340 
 2112   0.0000       4.930457       134.1646 
 2113   0.0000       4.931970       134.2057 
 2114   0.0000       4.933447       134.2459 
 2115   0.0000       4.935479       134.3012 
 2116   0.0000       4.938485       134.3830 
 2117   0.0000       4.941401       134.4624 
 2118   0.0000       4.942052       134.4801 
 2119   0.0000       4.945474       134.5732 
 2120   0.0000       4.951624       134.7405 
 2121   0.0000       4.953161       134.7824 
 2122   0.0000       4.955086       134.8347 
 2123   0.0000       4.957389       134.8974 
 2124   0.0000       4.962330       135.0319 
 2125   0.0000       4.964477       135.0903 
 2126   0.0000       4.965671       135.1228 
 2127   0.0000       4.968328       135.1951 
 2128   0.0000       4.969001       135.2134 
 2129   0.0000       4.973015       135.3226 
 2130   0.0000       4.974210       135.3551 
 2131   0.0000       4.979808       135.5075 
 2132   0.0000       4.985142       135.6526 
 2133   0.0000       4.986546       135.6908 
 2134   0.0000       4.989194       135.7629 
 2135   0.0000       4.994333       135.9027 
 2136   0.0000       4.998574       136.0181 
 2137   0.0000       5.004995       136.1928 
 2138   0.0000       5.008348       136.2841 
 2139   0.0000       5.011561       136.3715 
 2140   0.0000       5.012770       136.4044 
 2141   0.0000       5.015224       136.4712 
 2142   0.0000       5.018483       136.5599 
 2143   0.0000       5.023247       136.6895 
 2144   0.0000       5.026152       136.7686 
 2145   0.0000       5.028196       136.8242 
 2146   0.0000       5.031950       136.9263 
 2147   0.0000       5.033449       136.9671 
 2148   0.0000       5.035226       137.0155 
 2149   0.0000       5.041421       137.1840 
 2150   0.0000       5.046250       137.3154 
 2151   0.0000       5.050621       137.4344 
 2152   0.0000       5.053320       137.5078 
 2153   0.0000       5.055210       137.5593 
 2154   0.0000       5.059276       137.6699 
 2155   0.0000       5.062420       137.7554 
 2156   0.0000       5.069433       137.9463 
 2157   0.0000       5.071987       138.0158 
 2158   0.0000       5.074617       138.0874 
 2159   0.0000       5.081647       138.2787 
 2160   0.0000       5.086723       138.4168 
 2161   0.0000       5.090031       138.5068 
 2162   0.0000       5.095497       138.6555 
 2163   0.0000       5.098744       138.7439 
 2164   0.0000       5.105282       138.9218 
 2165   0.0000       5.110690       139.0690 
 2166   0.0000       5.112382       139.1150 
 2167   0.0000       5.113266       139.1391 
 2168   0.0000       5.115973       139.2127 
 2169   0.0000       5.118002       139.2679 
 2170   0.0000       5.121734       139.3695 
 2171   0.0000       5.125713       139.4777 
 2172   0.0000       5.130348       139.6039 
 2173   0.0000       5.135219       139.7364 
 2174   0.0000       5.146132       140.0334 
 2175   0.0000       5.151687       140.1845 
 2176   0.0000       5.153886       140.2444 
 2177   0.0000       5.156265       140.3091 
 2178   0.0000       5.163757       140.5130 
 2179   0.0000       5.165332       140.5558 
 2180   0.0000       5.171005       140.7102 
 2181   0.0000       5.174732       140.8116 
 2182   0.0000       5.177347       140.8828 
 2183   0.0000       5.180741       140.9751 
 2184   0.0000       5.188897       141.1971 
 2185   0.0000       5.196305       141.3986 
 2186   0.0000       5.199616       141.4887 
 2187   0.0000       5.203417       141.5922 
 2188   0.0000       5.205981       141.6620 
 2189   0.0000       5.209387       141.7546 
 2190   0.0000       5.217535       141.9763 
 2191   0.0000       5.223036       142.1260 
 2192   0.0000       5.228865       142.2847 
 2193   0.0000       5.233002       142.3972 
 2194   0.0000       5.236713       142.4982 
 2195   0.0000       5.246715       142.7704 
 2196   0.0000       5.249270       142.8399 
 2197   0.0000       5.259631       143.1218 
 2198   0.0000       5.268526       143.3639 
 2199   0.0000       5.272986       143.4852 
 2200   0.0000       5.276367       143.5772 
 2201   0.0000       5.278914       143.6466 
 2202   0.0000       5.283034       143.7587 
 2203   0.0000       5.288446       143.9059 
 2204   0.0000       5.292182       144.0076 
 2205   0.0000       5.297665       144.1568 
 2206   0.0000       5.306086       144.3859 
 2207   0.0000       5.308772       144.4590 
 2208   0.0000       5.315314       144.6371 
 2209   0.0000       5.317300       144.6911 
 2210   0.0000       5.320084       144.7668 
 2211   0.0000       5.326165       144.9323 
 2212   0.0000       5.328567       144.9977 
 2213   0.0000       5.330913       145.0615 
 2214   0.0000       5.334329       145.1545 
 2215   0.0000       5.348005       145.5266 
 2216   0.0000       5.356733       145.7641 
 2217   0.0000       5.363509       145.9485 
 2218   0.0000       5.366641       146.0337 
 2219   0.0000       5.372143       146.1835 
 2220   0.0000       5.376084       146.2907 
 2221   0.0000       5.381640       146.4419 
 2222   0.0000       5.389163       146.6466 
 2223   0.0000       5.391473       146.7094 
 2224   0.0000       5.398082       146.8893 
 2225   0.0000       5.400511       146.9554 
 2226   0.0000       5.406257       147.1117 
 2227   0.0000       5.411660       147.2588 
 2228   0.0000       5.425846       147.6448 
 2229   0.0000       5.428843       147.7263 
 2230   0.0000       5.436200       147.9265 
 2231   0.0000       5.443610       148.1281 
 2232   0.0000       5.447144       148.2243 
 2233   0.0000       5.459181       148.5519 
 2234   0.0000       5.466569       148.7529 
 2235   0.0000       5.473135       148.9316 
 2236   0.0000       5.489654       149.3811 
 2237   0.0000       5.498800       149.6300 
 2238   0.0000       5.512828       150.0117 
 2239   0.0000       5.521492       150.2474 
 2240   0.0000       5.539108       150.7268 
 2241   0.0000       5.544570       150.8754 
 2242   0.0000       5.549923       151.0211 
 2243   0.0000       5.563677       151.3954 
 2244   0.0000       5.567287       151.4936 
 2245   0.0000       5.573878       151.6729 
 2246   0.0000       5.575999       151.7306 
 2247   0.0000       5.579003       151.8124 
 2248   0.0000       5.591486       152.1521 
 2249   0.0000       5.604264       152.4998 
 2250   0.0000       5.611150       152.6872 
 2251   0.0000       5.617298       152.8545 
 2252   0.0000       5.623292       153.0175 
 2253   0.0000       5.649359       153.7269 
 2254   0.0000       5.670446       154.3007 
 2255   0.0000       5.675653       154.4424 
 2256   0.0000       5.686327       154.7328 
 2257   0.0000       5.698755       155.0710 
 2258   0.0000       5.705901       155.2655 
 2259   0.0000       5.711612       155.4209 
 2260   0.0000       5.714817       155.5081 
 2261   0.0000       5.728921       155.8919 
 2262   0.0000       5.737063       156.1134 
 2263   0.0000       5.747196       156.3892 
 2264   0.0000       5.754881       156.5983 
 2265   0.0000       5.764644       156.8639 
 2266   0.0000       5.773386       157.1018 
 2267   0.0000       5.779219       157.2605 
 2268   0.0000       5.783057       157.3650 
 2269   0.0000       5.792046       157.6096 
 2270   0.0000       5.796192       157.7224 
 2271   0.0000       5.803916       157.9326 
 2272   0.0000       5.809064       158.0727 
 2273   0.0000       5.816451       158.2737 
 2274   0.0000       5.825872       158.5300 
 2275   0.0000       5.838338       158.8693 
 2276   0.0000       5.841869       158.9653 
 2277   0.0000       5.844132       159.0269 
 2278   0.0000       5.844229       159.0296 
 2279   0.0000       5.851190       159.2190 
 2280   0.0000       5.857000       159.3771 
 2281   0.0000       5.861224       159.4920 
 2282   0.0000       5.879087       159.9781 
 2283   0.0000       5.883312       160.0931 
 2284   0.0000       5.890446       160.2872 
 2285   0.0000       5.901689       160.5931 
 2286   0.0000       5.910661       160.8373 
 2287   0.0000       5.914163       160.9326 
 2288   0.0000       5.931719       161.4103 
 2289   0.0000       5.937969       161.5803 
 2290   0.0000       5.942547       161.7049 
 2291   0.0000       5.969136       162.4284 
 2292   0.0000       5.982057       162.7801 
 2293   0.0000       5.984983       162.8597 
 2294   0.0000       5.993642       163.0953 
 2295   0.0000       5.996620       163.1763 
 2296   0.0000       5.997568       163.2021 
 2297   0.0000       6.008628       163.5031 
 2298   0.0000       6.012992       163.6218 
 2299   0.0000       6.016177       163.7085 
 2300   0.0000       6.018496       163.7716 
 2301   0.0000       6.021289       163.8476 
 2302   0.0000       6.025713       163.9680 
 2303   0.0000       6.029410       164.0686 
 2304   0.0000       6.032944       164.1648 
 2305   0.0000       6.036223       164.2540 
 2306   0.0000       6.036810       164.2699 
 2307   0.0000       6.041705       164.4032 
 2308   0.0000       6.045268       164.5001 
 2309   0.0000       6.047022       164.5478 
 2310   0.0000       6.049191       164.6068 
 2311   0.0000       6.050838       164.6517 
 2312   0.0000       6.053840       164.7334 
 2313   0.0000       6.055981       164.7916 
 2314   0.0000       6.056405       164.8031 
 2315   0.0000       6.058439       164.8585 
 2316   0.0000       6.061670       164.9464 
 2317   0.0000       6.065037       165.0381 
 2318   0.0000       6.066466       165.0769 
 2319   0.0000       6.068303       165.1269 
 2320   0.0000       6.071766       165.2212 
 2321   0.0000       6.077658       165.3815 
 2322   0.0000       6.078608       165.4073 
 2323   0.0000       6.084199       165.5595 
 2324   0.0000       6.088978       165.6895 
 2325   0.0000       6.093445       165.8111 
 2326   0.0000       6.097492       165.9212 
 2327   0.0000       6.099254       165.9691 
 2328   0.0000       6.101875       166.0405 
 2329   0.0000       6.104932       166.1236 
 2330   0.0000       6.113043       166.3444 
 2331   0.0000       6.119867       166.5300 
 2332   0.0000       6.122065       166.5899 
 2333   0.0000       6.127519       166.7383 
 2334   0.0000       6.131659       166.8509 
 2335   0.0000       6.137238       167.0027 
 2336   0.0000       6.143533       167.1740 
 2337   0.0000       6.148185       167.3006 
 2338   0.0000       6.150072       167.3520 
 2339   0.0000       6.157003       167.5406 
 2340   0.0000       6.159948       167.6207 
 2341   0.0000       6.162206       167.6822 
 2342   0.0000       6.167192       167.8178 
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 2344   0.0000       6.176571       168.0731 
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 2346   0.0000       6.190621       168.4554 
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 2349   0.0000       6.204331       168.8284 
 2350   0.0000       6.205337       168.8558 
 2351   0.0000       6.214757       169.1121 
 2352   0.0000       6.220950       169.2807 
 2353   0.0000       6.229878       169.5236 
 2354   0.0000       6.231814       169.5763 
 2355   0.0000       6.235024       169.6636 
 2356   0.0000       6.242518       169.8676 
 2357   0.0000       6.246526       169.9766 
 2358   0.0000       6.257631       170.2788 
 2359   0.0000       6.265436       170.4912 
 2360   0.0000       6.272864       170.6933 
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 2364   0.0000       6.293310       171.2497 
 2365   0.0000       6.297661       171.3681 
 2366   0.0000       6.311628       171.7481 
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 2369   0.0000       6.338059       172.4673 
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 2371   0.0000       6.348142       172.7417 
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 2373   0.0000       6.364280       173.1809 
 2374   0.0000       6.370144       173.3404 
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 2376   0.0000       6.374302       173.4536 
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 2422   0.0000       6.602966       179.6758 
 2423   0.0000       6.603491       179.6901 
 2424   0.0000       6.605799       179.7529 
 2425   0.0000       6.608188       179.8179 
 2426   0.0000       6.611493       179.9079 
 2427   0.0000       6.613717       179.9684 
 2428   0.0000       6.614603       179.9925 
 2429   0.0000       6.617731       180.0776 
 2430   0.0000       6.618926       180.1101 
 2431   0.0000       6.622450       180.2060 
 2432   0.0000       6.623445       180.2331 
 2433   0.0000       6.627065       180.3316 
 2434   0.0000       6.627475       180.3428 
 2435   0.0000       6.629466       180.3969 
 2436   0.0000       6.630139       180.4152 
 2437   0.0000       6.631192       180.4439 
 2438   0.0000       6.635341       180.5568 
 2439   0.0000       6.637950       180.6278 
 2440   0.0000       6.639157       180.6607 
 2441   0.0000       6.641995       180.7379 
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 2445   0.0000       6.647585       180.8900 
 2446   0.0000       6.649033       180.9294 
 2447   0.0000       6.650045       180.9569 
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 2452   0.0000       6.662235       181.2886 
 2453   0.0000       6.664200       181.3421 
 2454   0.0000       6.666613       181.4078 
 2455   0.0000       6.668466       181.4582 
 2456   0.0000       6.670598       181.5162 
 2457   0.0000       6.672472       181.5672 
 2458   0.0000       6.674178       181.6136 
 2459   0.0000       6.675321       181.6447 
 2460   0.0000       6.677324       181.6992 
 2461   0.0000       6.679781       181.7661 
 2462   0.0000       6.681905       181.8239 
 2463   0.0000       6.683786       181.8751 
 2464   0.0000       6.686219       181.9413 
 2465   0.0000       6.687944       181.9882 
 2466   0.0000       6.688467       182.0024 
 2467   0.0000       6.689907       182.0416 
 2468   0.0000       6.692159       182.1029 
 2469   0.0000       6.693675       182.1442 
 2470   0.0000       6.696153       182.2116 
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 2473   0.0000       6.700320       182.3250 
 2474   0.0000       6.701347       182.3529 
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 2477   0.0000       6.705061       182.4540 
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 2497   0.0000       6.742782       183.4804 
 2498   0.0000       6.747023       183.5958 
 2499   0.0000       6.747601       183.6116 
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 2743   0.0000       8.455841       230.0951 
 2744   0.0000       8.460891       230.2325 
 2745   0.0000       8.477013       230.6713 
 2746   0.0000      12.682184       345.0998 
 2747   0.0000      12.825609       349.0026 
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 2756   0.0000      13.677961       372.1962 
 2757   0.0000      13.706897       372.9836 
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 2762   0.0000      14.032828       381.8527 
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 2769   0.0000      14.365444       390.9036 
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 2774   0.0000      14.683895       399.5691 
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 2776   0.0000      15.026681       408.8968 
 2777   0.0000      15.182076       413.1253 
 2778   0.0000      15.318121       416.8273 
 2779   0.0000      15.503248       421.8648 
 2780   0.0000      16.264196       442.5713 
 2781   0.0000      16.774251       456.4506 
 2782   0.0000      16.871478       459.0962 
 2783   0.0000      17.229612       468.8416 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.244077
   1 H :    0.235156
   2 H :    0.264955
   3 C :   -0.341533
   4 H :    0.184533
   5 H :    0.155679
   6 C :   -0.048867
   7 H :    0.233074
   8 H :    0.079238
   9 C :   -0.386168
  10 H :    0.227419
  11 H :    0.238977
  12 O :   -0.498525
  13 H :    0.215668
  14 O :   -0.593514
  15 H :    0.194196
  16 O :   -0.656774
  17 H :    0.374600
  18 H :    0.280499
  19 O :   -0.556797
  20 H :    0.272442
  21 H :    0.286254
  22 O :   -0.405231
  23 H :    0.217614
  24 H :    0.191866
  25 O :   -0.600914
  26 H :    0.302785
  27 H :    0.272970
  28 O :   -0.441520
  29 H :    0.208221
  30 H :    0.225753
  31 O :   -0.599992
  32 H :    0.318843
  33 H :    0.294194
  34 O :   -0.528735
  35 H :    0.255446
  36 H :    0.295007
  37 O :   -0.514605
  38 H :    0.196662
  39 H :    0.326146
  40 O :   -0.623558
  41 H :    0.284665
  42 H :    0.329871
  43 O :   -0.392178
  44 H :    0.166028
  45 H :    0.261652
  46 O :   -0.608889
  47 H :    0.369133
  48 H :    0.227556
  49 O :   -0.580977
  50 H :    0.269787
  51 H :    0.311651
  52 O :   -0.467898
  53 H :    0.230249
  54 H :    0.300331
  55 O :   -0.528045
  56 H :    0.299285
  57 H :    0.203931
  58 O :   -0.644334
  59 H :    0.316075
  60 H :    0.326530
  61 O :   -0.557787
  62 H :    0.325048
  63 H :    0.209413
  64 O :   -0.707493
  65 H :    0.307584
  66 H :    0.398266
  67 O :   -0.659025
  68 H :    0.317606
  69 H :    0.330286
  70 O :   -0.406195
  71 H :    0.260376
  72 H :    0.178955
  73 O :   -0.616268
  74 H :    0.245431
  75 H :    0.357421
  76 O :   -0.635557
  77 H :    0.318805
  78 H :    0.352559
  79 O :   -0.649083
  80 H :    0.315897
  81 H :    0.285700
  82 O :   -0.576095
  83 H :    0.271748
  84 H :    0.293684
  85 O :   -0.673568
  86 H :    0.318948
  87 H :    0.329164
  88 O :   -0.358547
  89 H :    0.162435
  90 H :    0.216056
  91 O :   -0.464181
  92 H :    0.235247
  93 H :    0.226496
  94 O :   -0.527216
  95 H :    0.300847
  96 H :    0.237246
  97 O :   -0.628592
  98 H :    0.326500
  99 H :    0.292512
 100 O :   -0.631651
 101 H :    0.316242
 102 H :    0.344609
 103 O :   -0.722882
 104 H :    0.379842
 105 H :    0.354769
 106 O :   -0.696562
 107 H :    0.376280
 108 H :    0.331931
 109 O :   -0.635999
 110 H :    0.279109
 111 H :    0.367877
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.573862
   1 H :    0.165203
   2 H :    0.142647
   3 C :   -0.410295
   4 H :    0.141810
   5 H :    0.196423
   6 C :   -0.427273
   7 H :    0.191003
   8 H :    0.161033
   9 C :   -0.630674
  10 H :    0.148600
  11 H :    0.129631
  12 O :    0.294991
  13 H :   -0.025174
  14 O :    0.303185
  15 H :   -0.098622
  16 O :    0.234080
  17 H :   -0.072741
  18 H :   -0.087575
  19 O :    0.330563
  20 H :   -0.146292
  21 H :   -0.163291
  22 O :    0.269228
  23 H :   -0.086176
  24 H :   -0.095863
  25 O :    0.219246
  26 H :   -0.150538
  27 H :   -0.105166
  28 O :    0.321572
  29 H :   -0.182239
  30 H :   -0.096413
  31 O :    0.135221
  32 H :   -0.078632
  33 H :   -0.054851
  34 O :    0.294260
  35 H :   -0.091297
  36 H :   -0.103593
  37 O :    0.318025
  38 H :   -0.162065
  39 H :   -0.076556
  40 O :    0.242353
  41 H :   -0.167097
  42 H :   -0.156858
  43 O :    0.290784
  44 H :   -0.112753
  45 H :   -0.069873
  46 O :    0.218565
  47 H :   -0.056498
  48 H :   -0.224211
  49 O :    0.205664
  50 H :   -0.118030
  51 H :   -0.100735
  52 O :    0.310391
  53 H :   -0.085011
  54 H :   -0.041099
  55 O :    0.284682
  56 H :   -0.048195
  57 H :   -0.233551
  58 O :    0.216769
  59 H :   -0.160403
  60 H :   -0.130156
  61 O :    0.183973
  62 H :   -0.084948
  63 H :   -0.162118
  64 O :    0.222391
  65 H :   -0.136705
  66 H :   -0.112904
  67 O :    0.157496
  68 H :   -0.185521
  69 H :   -0.059151
  70 O :    0.369381
  71 H :   -0.095948
  72 H :   -0.171248
  73 O :    0.188131
  74 H :   -0.185932
  75 H :   -0.043656
  76 O :    0.198432
  77 H :   -0.061312
  78 H :   -0.075479
  79 O :    0.206648
  80 H :   -0.095665
  81 H :   -0.200461
  82 O :    0.206874
  83 H :   -0.108522
  84 H :   -0.155448
  85 O :    0.123401
  86 H :   -0.093391
  87 H :   -0.127988
  88 O :    0.304890
  89 H :   -0.158276
  90 H :   -0.092502
  91 O :    0.262683
  92 H :   -0.137616
  93 H :   -0.129426
  94 O :    0.264080
  95 H :   -0.085207
  96 H :   -0.145016
  97 O :    0.180146
  98 H :   -0.121903
  99 H :   -0.103059
 100 O :    0.191464
 101 H :   -0.030507
 102 H :   -0.100827
 103 O :    0.313045
 104 H :   -0.104683
 105 H :   -0.200722
 106 O :    0.150231
 107 H :    0.009161
 108 H :   -0.128675
 109 O :    0.272319
 110 H :   -0.119342
 111 H :   -0.132858
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.582788  s :     2.582788
      pz      :     0.904041  p :     2.514649
      px      :     0.886546
      py      :     0.724062
      dz2     :     0.192828  d :     1.005914
      dxz     :     0.144339
      dyz     :     0.242771
      dx2y2   :     0.178948
      dxy     :     0.247029
      f0      :     0.063010  f :     0.470511
      f+1     :     0.039675
      f-1     :     0.077692
      f+2     :     0.064497
      f-2     :     0.063694
      f+3     :     0.079863
      f-3     :     0.082081
  1 H s       :     0.667592  s :     0.667592
      pz      :     0.043550  p :     0.141371
      px      :     0.059339
      py      :     0.038483
      dz2     :     0.003724  d :     0.025833
      dxz     :     0.006712
      dyz     :     0.002694
      dx2y2   :     0.005613
      dxy     :     0.007090
  2 H s       :     0.679068  s :     0.679068
      pz      :     0.064581  p :     0.150765
      px      :     0.045057
      py      :     0.041127
      dz2     :     0.007695  d :     0.027520
      dxz     :     0.007837
      dyz     :     0.007157
      dx2y2   :     0.002732
      dxy     :     0.002099
  3 C s       :     2.550336  s :     2.550336
      pz      :     0.852719  p :     2.584750
      px      :     0.863194
      py      :     0.868836
      dz2     :     0.171139  d :     0.899229
      dxz     :     0.166705
      dyz     :     0.196513
      dx2y2   :     0.146849
      dxy     :     0.218023
      f0      :     0.051923  f :     0.375981
      f+1     :     0.045626
      f-1     :     0.059934
      f+2     :     0.043423
      f-2     :     0.065907
      f+3     :     0.054445
      f-3     :     0.054722
  4 H s       :     0.655428  s :     0.655428
      pz      :     0.048567  p :     0.168559
      px      :     0.063876
      py      :     0.056115
      dz2     :     0.003911  d :     0.034203
      dxz     :     0.008092
      dyz     :     0.003685
      dx2y2   :     0.009782
      dxy     :     0.008733
  5 H s       :     0.629642  s :     0.629642
      pz      :     0.056295  p :     0.144879
      px      :     0.042890
      py      :     0.045694
      dz2     :     0.007501  d :     0.029056
      dxz     :     0.006912
      dyz     :     0.007317
      dx2y2   :     0.003980
      dxy     :     0.003347
  6 C s       :     2.560658  s :     2.560658
      pz      :     0.871494  p :     2.588934
      px      :     0.846696
      py      :     0.870743
      dz2     :     0.174706  d :     0.900599
      dxz     :     0.184260
      dyz     :     0.205213
      dx2y2   :     0.120411
      dxy     :     0.216009
      f0      :     0.064323  f :     0.377082
      f+1     :     0.047016
      f-1     :     0.072109
      f+2     :     0.038629
      f-2     :     0.067631
      f+3     :     0.040178
      f-3     :     0.047197
  7 H s       :     0.624069  s :     0.624069
      pz      :     0.053878  p :     0.161826
      px      :     0.065152
      py      :     0.042796
      dz2     :     0.005640  d :     0.023102
      dxz     :     0.005363
      dyz     :     0.003825
      dx2y2   :     0.004129
      dxy     :     0.004146
  8 H s       :     0.645551  s :     0.645551
      pz      :     0.042409  p :     0.161087
      px      :     0.066402
      py      :     0.052276
      dz2     :     0.002887  d :     0.032329
      dxz     :     0.008121
      dyz     :     0.002604
      dx2y2   :     0.009950
      dxy     :     0.008766
  9 C s       :     2.562134  s :     2.562134
      pz      :     0.837700  p :     2.523228
      px      :     0.802814
      py      :     0.882715
      dz2     :     0.276883  d :     1.052854
      dxz     :     0.247744
      dyz     :     0.185670
      dx2y2   :     0.121826
      dxy     :     0.220732
      f0      :     0.099448  f :     0.492458
      f+1     :     0.086842
      f-1     :     0.073143
      f+2     :     0.078105
      f-2     :     0.091720
      f+3     :     0.034276
      f-3     :     0.028924
 10 H s       :     0.669853  s :     0.669853
      pz      :     0.039204  p :     0.151864
      px      :     0.055218
      py      :     0.057441
      dz2     :     0.003272  d :     0.029683
      dxz     :     0.005212
      dyz     :     0.004139
      dx2y2   :     0.008611
      dxy     :     0.008449
 11 H s       :     0.673769  s :     0.673769
      pz      :     0.045846  p :     0.165463
      px      :     0.043301
      py      :     0.076316
      dz2     :     0.003955  d :     0.031136
      dxz     :     0.002229
      dyz     :     0.007640
      dx2y2   :     0.008073
      dxy     :     0.009240
 12 O s       :     3.121892  s :     3.121892
      pz      :     1.234718  p :     4.176456
      px      :     1.436903
      py      :     1.504835
      dz2     :     0.092648  d :     0.330226
      dxz     :     0.073699
      dyz     :     0.052452
      dx2y2   :     0.045426
      dxy     :     0.066001
      f0      :     0.011703  f :     0.076435
      f+1     :     0.017616
      f-1     :     0.006306
      f+2     :     0.011445
      f-2     :     0.014975
      f+3     :     0.008769
      f-3     :     0.005622
 13 H s       :     0.553356  s :     0.553356
      pz      :     0.161468  p :     0.382442
      px      :     0.117380
      py      :     0.103593
      dz2     :     0.024162  d :     0.089376
      dxz     :     0.025284
      dyz     :     0.023266
      dx2y2   :     0.008767
      dxy     :     0.007898
 14 O s       :     3.104859  s :     3.104859
      pz      :     1.478932  p :     4.191073
      px      :     1.426512
      py      :     1.285629
      dz2     :     0.032591  d :     0.329737
      dxz     :     0.033344
      dyz     :     0.084367
      dx2y2   :     0.064358
      dxy     :     0.115078
      f0      :     0.008991  f :     0.071146
      f+1     :     0.002635
      f-1     :     0.007425
      f+2     :     0.010100
      f-2     :     0.009039
      f+3     :     0.016803
      f-3     :     0.016153
 15 H s       :     0.566934  s :     0.566934
      pz      :     0.124378  p :     0.428597
      px      :     0.198723
      py      :     0.105497
      dz2     :     0.021308  d :     0.103091
      dxz     :     0.025157
      dyz     :     0.012441
      dx2y2   :     0.023610
      dxy     :     0.020576
 16 O s       :     3.207946  s :     3.207946
      pz      :     1.542576  p :     4.404558
      px      :     1.379356
      py      :     1.482627
      dz2     :     0.025099  d :     0.130397
      dxz     :     0.039250
      dyz     :     0.006878
      dx2y2   :     0.020764
      dxy     :     0.038406
      f0      :     0.001107  f :     0.023018
      f+1     :     0.005778
      f-1     :     0.002414
      f+2     :     0.003965
      f-2     :     0.002177
      f+3     :     0.005060
      f-3     :     0.002517
 17 H s       :     0.580252  s :     0.580252
      pz      :     0.159785  p :     0.407733
      px      :     0.166582
      py      :     0.081366
      dz2     :     0.021765  d :     0.084756
      dxz     :     0.024103
      dyz     :     0.010529
      dx2y2   :     0.012927
      dxy     :     0.015431
 18 H s       :     0.619613  s :     0.619613
      pz      :     0.100942  p :     0.374578
      px      :     0.110327
      py      :     0.163308
      dz2     :     0.008211  d :     0.093385
      dxz     :     0.010910
      dyz     :     0.020417
      dx2y2   :     0.030717
      dxy     :     0.023129
 19 O s       :     3.153936  s :     3.153936
      pz      :     1.541494  p :     4.365014
      px      :     1.524499
      py      :     1.299021
      dz2     :     0.023838  d :     0.125540
      dxz     :     0.029634
      dyz     :     0.020267
      dx2y2   :     0.019221
      dxy     :     0.032579
      f0      :     0.002934  f :     0.024947
      f+1     :     0.005296
      f-1     :     0.000403
      f+2     :     0.003458
      f-2     :     0.005061
      f+3     :     0.005397
      f-3     :     0.002398
 20 H s       :     0.611805  s :     0.611805
      pz      :     0.129489  p :     0.433579
      px      :     0.129167
      py      :     0.174924
      dz2     :     0.014768  d :     0.100908
      dxz     :     0.008221
      dyz     :     0.027733
      dx2y2   :     0.021894
      dxy     :     0.028292
 21 H s       :     0.597854  s :     0.597854
      pz      :     0.125203  p :     0.463556
      px      :     0.160485
      py      :     0.177867
      dz2     :     0.013068  d :     0.101880
      dxz     :     0.015100
      dyz     :     0.020298
      dx2y2   :     0.029961
      dxy     :     0.023453
 22 O s       :     3.164139  s :     3.164139
      pz      :     1.265684  p :     4.429136
      px      :     1.510936
      py      :     1.652516
      dz2     :     0.025635  d :     0.119088
      dxz     :     0.058732
      dyz     :     0.009150
      dx2y2   :     0.020714
      dxy     :     0.004856
      f0      :     0.001174  f :     0.018409
      f+1     :     0.007480
      f-1     :     0.001972
      f+2     :     0.003544
      f-2     :     0.002267
      f+3     :     0.001668
      f-3     :     0.000303
 23 H s       :     0.612499  s :     0.612499
      pz      :     0.153948  p :     0.379294
      px      :     0.117164
      py      :     0.108182
      dz2     :     0.025839  d :     0.094383
      dxz     :     0.028485
      dyz     :     0.026910
      dx2y2   :     0.006107
      dxy     :     0.007042
 24 H s       :     0.627496  s :     0.627496
      pz      :     0.124386  p :     0.369025
      px      :     0.124692
      py      :     0.119948
      dz2     :     0.025369  d :     0.099341
      dxz     :     0.027339
      dyz     :     0.024938
      dx2y2   :     0.010905
      dxy     :     0.010789
 25 O s       :     3.197044  s :     3.197044
      pz      :     1.395044  p :     4.457024
      px      :     1.490554
      py      :     1.571426
      dz2     :     0.017347  d :     0.106642
      dxz     :     0.032812
      dyz     :     0.022446
      dx2y2   :     0.015950
      dxy     :     0.018088
      f0      :     0.002765  f :     0.020043
      f+1     :     0.002854
      f-1     :     0.003214
      f+2     :     0.003541
      f-2     :     0.003720
      f+3     :     0.000925
      f-3     :     0.003024
 26 H s       :     0.606296  s :     0.606296
      pz      :     0.106634  p :     0.445504
      px      :     0.224166
      py      :     0.114703
      dz2     :     0.015998  d :     0.098738
      dxz     :     0.021703
      dyz     :     0.008762
      dx2y2   :     0.026191
      dxy     :     0.026085
 27 H s       :     0.608082  s :     0.608082
      pz      :     0.176071  p :     0.405323
      px      :     0.097040
      py      :     0.132213
      dz2     :     0.029325  d :     0.091761
      dxz     :     0.023326
      dyz     :     0.023696
      dx2y2   :     0.006932
      dxy     :     0.008483
 28 O s       :     3.159306  s :     3.159306
      pz      :     1.385981  p :     4.383606
      px      :     1.518189
      py      :     1.479436
      dz2     :     0.016704  d :     0.114229
      dxz     :     0.025158
      dyz     :     0.038617
      dx2y2   :     0.023648
      dxy     :     0.010101
      f0      :     0.002758  f :     0.021286
      f+1     :     0.002585
      f-1     :     0.002287
      f+2     :     0.006188
      f-2     :     0.003331
      f+3     :     0.000991
      f-3     :     0.003147
 29 H s       :     0.634446  s :     0.634446
      pz      :     0.153276  p :     0.433112
      px      :     0.148577
      py      :     0.131260
      dz2     :     0.031851  d :     0.114681
      dxz     :     0.024531
      dyz     :     0.026215
      dx2y2   :     0.016468
      dxy     :     0.015616
 30 H s       :     0.614778  s :     0.614778
      pz      :     0.109639  p :     0.384285
      px      :     0.099936
      py      :     0.174709
      dz2     :     0.020784  d :     0.097349
      dxz     :     0.010518
      dyz     :     0.023707
      dx2y2   :     0.020434
      dxy     :     0.021907
 31 O s       :     3.237255  s :     3.237255
      pz      :     1.381441  p :     4.547525
      px      :     1.492803
      py      :     1.673282
      dz2     :     0.028990  d :     0.064036
      dxz     :     0.015734
      dyz     :     0.005422
      dx2y2   :     0.007909
      dxy     :     0.005982
      f0      :     0.005948  f :     0.015963
      f+1     :     0.002807
      f-1     :     0.000989
      f+2     :     0.001921
      f-2     :     0.000803
      f+3     :     0.000952
      f-3     :     0.002543
 32 H s       :     0.617088  s :     0.617088
      pz      :     0.167352  p :     0.366187
      px      :     0.090580
      py      :     0.108255
      dz2     :     0.032893  d :     0.095357
      dxz     :     0.028186
      dyz     :     0.032031
      dx2y2   :     0.000926
      dxy     :     0.001322
 33 H s       :     0.611493  s :     0.611493
      pz      :     0.081758  p :     0.357110
      px      :     0.165849
      py      :     0.109502
      dz2     :     0.013398  d :     0.086248
      dxz     :     0.019018
      dyz     :     0.005734
      dx2y2   :     0.023677
      dxy     :     0.024421
 34 O s       :     3.186274  s :     3.186274
      pz      :     1.459519  p :     4.404386
      px      :     1.402965
      py      :     1.541902
      dz2     :     0.016100  d :     0.094219
      dxz     :     0.022835
      dyz     :     0.032567
      dx2y2   :     0.007660
      dxy     :     0.015058
      f0      :     0.003045  f :     0.020861
      f+1     :     0.004239
      f-1     :     0.004226
      f+2     :     0.002043
      f-2     :     0.003893
      f+3     :     0.000964
      f-3     :     0.002450
 35 H s       :     0.622151  s :     0.622151
      pz      :     0.109247  p :     0.370693
      px      :     0.145546
      py      :     0.115901
      dz2     :     0.009813  d :     0.098454
      dxz     :     0.025893
      dyz     :     0.010016
      dx2y2   :     0.028966
      dxy     :     0.023766
 36 H s       :     0.620260  s :     0.620260
      pz      :     0.167527  p :     0.381034
      px      :     0.097170
      py      :     0.116337
      dz2     :     0.033163  d :     0.102299
      dxz     :     0.022668
      dyz     :     0.026125
      dx2y2   :     0.011662
      dxy     :     0.008682
 37 O s       :     3.154472  s :     3.154472
      pz      :     1.293078  p :     4.411024
      px      :     1.489286
      py      :     1.628659
      dz2     :     0.020774  d :     0.099228
      dxz     :     0.043895
      dyz     :     0.009902
      dx2y2   :     0.015212
      dxy     :     0.009445
      f0      :     0.003106  f :     0.017250
      f+1     :     0.003373
      f-1     :     0.002433
      f+2     :     0.004968
      f-2     :     0.001241
      f+3     :     0.001704
      f-3     :     0.000425
 38 H s       :     0.644915  s :     0.644915
      pz      :     0.113355  p :     0.406519
      px      :     0.167191
      py      :     0.125973
      dz2     :     0.026149  d :     0.110631
      dxz     :     0.025375
      dyz     :     0.018010
      dx2y2   :     0.018052
      dxy     :     0.023044
 39 H s       :     0.612849  s :     0.612849
      pz      :     0.151367  p :     0.365969
      px      :     0.097792
      py      :     0.116810
      dz2     :     0.029010  d :     0.097738
      dxz     :     0.029313
      dyz     :     0.031023
      dx2y2   :     0.004106
      dxy     :     0.004287
 40 O s       :     3.179424  s :     3.179424
      pz      :     1.596850  p :     4.489784
      px      :     1.357887
      py      :     1.535047
      dz2     :     0.006009  d :     0.072614
      dxz     :     0.021310
      dyz     :     0.004171
      dx2y2   :     0.012710
      dxy     :     0.028414
      f0      :     0.000885  f :     0.015825
      f+1     :     0.002025
      f-1     :     0.001583
      f+2     :     0.002462
      f-2     :     0.002295
      f+3     :     0.004333
      f-3     :     0.002241
 41 H s       :     0.643706  s :     0.643706
      pz      :     0.122317  p :     0.413915
      px      :     0.121427
      py      :     0.170171
      dz2     :     0.008985  d :     0.109477
      dxz     :     0.016791
      dyz     :     0.022019
      dx2y2   :     0.036408
      dxy     :     0.025273
 42 H s       :     0.611699  s :     0.611699
      pz      :     0.156704  p :     0.447483
      px      :     0.177686
      py      :     0.113093
      dz2     :     0.021068  d :     0.097676
      dxz     :     0.025188
      dyz     :     0.010096
      dx2y2   :     0.017513
      dxy     :     0.023812
 43 O s       :     3.190249  s :     3.190249
      pz      :     1.487402  p :     4.397063
      px      :     1.441611
      py      :     1.468050
      dz2     :     0.023096  d :     0.103234
      dxz     :     0.020315
      dyz     :     0.010746
      dx2y2   :     0.012936
      dxy     :     0.036142
      f0      :     0.002281  f :     0.018670
      f+1     :     0.005538
      f-1     :     0.001972
      f+2     :     0.001755
      f-2     :     0.001900
      f+3     :     0.003310
      f-3     :     0.001914
 44 H s       :     0.633614  s :     0.633614
      pz      :     0.104533  p :     0.378485
      px      :     0.126959
      py      :     0.146993
      dz2     :     0.008393  d :     0.100653
      dxz     :     0.015691
      dyz     :     0.018291
      dx2y2   :     0.034846
      dxy     :     0.023432
 45 H s       :     0.613889  s :     0.613889
      pz      :     0.161970  p :     0.359240
      px      :     0.107702
      py      :     0.089568
      dz2     :     0.032482  d :     0.096744
      dxz     :     0.025110
      dyz     :     0.020791
      dx2y2   :     0.009214
      dxy     :     0.009147
 46 O s       :     3.190630  s :     3.190630
      pz      :     1.449633  p :     4.493816
      px      :     1.518542
      py      :     1.525641
      dz2     :     0.005606  d :     0.079026
      dxz     :     0.019497
      dyz     :     0.024780
      dx2y2   :     0.015396
      dxy     :     0.013747
      f0      :     0.002946  f :     0.017964
      f+1     :     0.000358
      f-1     :     0.001460
      f+2     :     0.004708
      f-2     :     0.003928
      f+3     :     0.001439
      f-3     :     0.003125
 47 H s       :     0.602900  s :     0.602900
      pz      :     0.113674  p :     0.359038
      px      :     0.091505
      py      :     0.153860
      dz2     :     0.022310  d :     0.094560
      dxz     :     0.012125
      dyz     :     0.024663
      dx2y2   :     0.018047
      dxy     :     0.017416
 48 H s       :     0.638856  s :     0.638856
      pz      :     0.140216  p :     0.470980
      px      :     0.195914
      py      :     0.134850
      dz2     :     0.025813  d :     0.114375
      dxz     :     0.022507
      dyz     :     0.017117
      dx2y2   :     0.024623
      dxy     :     0.024314
 49 O s       :     3.215947  s :     3.215947
      pz      :     1.525119  p :     4.501417
      px      :     1.462791
      py      :     1.513506
      dz2     :     0.001682  d :     0.059736
      dxz     :     0.023477
      dyz     :     0.018963
      dx2y2   :     0.000894
      dxy     :     0.014720
      f0      :     0.002386  f :     0.017236
      f+1     :     0.003435
      f-1     :     0.002939
      f+2     :     0.000089
      f-2     :     0.006538
      f+3     :     0.001180
      f-3     :     0.000669
 50 H s       :     0.630952  s :     0.630952
      pz      :     0.158455  p :     0.389757
      px      :     0.114471
      py      :     0.116831
      dz2     :     0.024246  d :     0.097321
      dxz     :     0.021346
      dyz     :     0.020736
      dx2y2   :     0.017968
      dxy     :     0.013025
 51 H s       :     0.617039  s :     0.617039
      pz      :     0.137075  p :     0.382615
      px      :     0.123698
      py      :     0.121842
      dz2     :     0.018088  d :     0.101081
      dxz     :     0.021322
      dyz     :     0.019342
      dx2y2   :     0.025377
      dxy     :     0.016952
 52 O s       :     3.183903  s :     3.183903
      pz      :     1.545933  p :     4.375286
      px      :     1.490465
      py      :     1.338889
      dz2     :     0.006780  d :     0.109176
      dxz     :     0.019171
      dyz     :     0.032687
      dx2y2   :     0.019656
      dxy     :     0.030882
      f0      :     0.002986  f :     0.021244
      f+1     :     0.000562
      f-1     :     0.001944
      f+2     :     0.002397
      f-2     :     0.005143
      f+3     :     0.004227
      f-3     :     0.003986
 53 H s       :     0.622807  s :     0.622807
      pz      :     0.109243  p :     0.364340
      px      :     0.109145
      py      :     0.145953
      dz2     :     0.014496  d :     0.097864
      dxz     :     0.008007
      dyz     :     0.025463
      dx2y2   :     0.022489
      dxy     :     0.027408
 54 H s       :     0.601096  s :     0.601096
      pz      :     0.105993  p :     0.345982
      px      :     0.151077
      py      :     0.088912
      dz2     :     0.015630  d :     0.094022
      dxz     :     0.022625
      dyz     :     0.010199
      dx2y2   :     0.024733
      dxy     :     0.020834
 55 O s       :     3.170421  s :     3.170421
      pz      :     1.567506  p :     4.435682
      px      :     1.440737
      py      :     1.427438
      dz2     :     0.009657  d :     0.090473
      dxz     :     0.014378
      dyz     :     0.019462
      dx2y2   :     0.028346
      dxy     :     0.018630
      f0      :     0.001794  f :     0.018743
      f+1     :     0.001092
      f-1     :     0.001211
      f+2     :     0.006127
      f-2     :     0.002285
      f+3     :     0.002250
      f-3     :     0.003985
 56 H s       :     0.607873  s :     0.607873
      pz      :     0.128843  p :     0.348767
      px      :     0.081093
      py      :     0.138831
      dz2     :     0.019890  d :     0.091556
      dxz     :     0.008222
      dyz     :     0.026112
      dx2y2   :     0.018711
      dxy     :     0.018621
 57 H s       :     0.641764  s :     0.641764
      pz      :     0.139522  p :     0.472696
      px      :     0.207811
      py      :     0.125364
      dz2     :     0.012795  d :     0.119091
      dxz     :     0.036036
      dyz     :     0.007093
      dx2y2   :     0.033152
      dxy     :     0.030017
 58 O s       :     3.193697  s :     3.193697
      pz      :     1.536104  p :     4.505129
      px      :     1.354110
      py      :     1.614915
      dz2     :     0.011516  d :     0.068269
      dxz     :     0.025614
      dyz     :     0.002365
      dx2y2   :     0.009898
      dxy     :     0.018876
      f0      :     0.001537  f :     0.016135
      f+1     :     0.005100
      f-1     :     0.000713
      f+2     :     0.002046
      f-2     :     0.002767
      f+3     :     0.001163
      f-3     :     0.002808
 59 H s       :     0.609751  s :     0.609751
      pz      :     0.111865  p :     0.452151
      px      :     0.188770
      py      :     0.151516
      dz2     :     0.009024  d :     0.098500
      dxz     :     0.024399
      dyz     :     0.009601
      dx2y2   :     0.029685
      dxy     :     0.025793
 60 H s       :     0.631657  s :     0.631657
      pz      :     0.164805  p :     0.394103
      px      :     0.113402
      py      :     0.115896
      dz2     :     0.032127  d :     0.104396
      dxz     :     0.024312
      dyz     :     0.020817
      dx2y2   :     0.011435
      dxy     :     0.015704
 61 O s       :     3.213486  s :     3.213486
      pz      :     1.632736  p :     4.511029
      px      :     1.416934
      py      :     1.461358
      dz2     :     0.008436  d :     0.073551
      dxz     :     0.013573
      dyz     :     0.006189
      dx2y2   :     0.027382
      dxy     :     0.017970
      f0      :     0.002334  f :     0.017961
      f+1     :     0.000495
      f-1     :     0.000556
      f+2     :     0.005862
      f-2     :     0.001696
      f+3     :     0.004051
      f-3     :     0.002967
 62 H s       :     0.578148  s :     0.578148
      pz      :     0.119419  p :     0.415792
      px      :     0.202462
      py      :     0.093910
      dz2     :     0.014904  d :     0.091008
      dxz     :     0.027798
      dyz     :     0.004817
      dx2y2   :     0.021048
      dxy     :     0.022441
 63 H s       :     0.647418  s :     0.647418
      pz      :     0.133111  p :     0.407608
      px      :     0.101480
      py      :     0.173018
      dz2     :     0.013710  d :     0.107092
      dxz     :     0.006622
      dyz     :     0.031574
      dx2y2   :     0.029902
      dxy     :     0.025284
 64 O s       :     3.205156  s :     3.205156
      pz      :     1.572617  p :     4.427577
      px      :     1.511016
      py      :     1.343944
      dz2     :     0.017430  d :     0.124943
      dxz     :     0.017845
      dyz     :     0.026609
      dx2y2   :     0.015630
      dxy     :     0.047428
      f0      :     0.001097  f :     0.019933
      f+1     :     0.002354
      f-1     :     0.002099
      f+2     :     0.001893
      f-2     :     0.004592
      f+3     :     0.004210
      f-3     :     0.003688
 65 H s       :     0.611719  s :     0.611719
      pz      :     0.107333  p :     0.424076
      px      :     0.176896
      py      :     0.139846
      dz2     :     0.008466  d :     0.100910
      dxz     :     0.015437
      dyz     :     0.019359
      dx2y2   :     0.031919
      dxy     :     0.025728
 66 H s       :     0.573293  s :     0.573293
      pz      :     0.160842  p :     0.454370
      px      :     0.117649
      py      :     0.175879
      dz2     :     0.018253  d :     0.085241
      dxz     :     0.011531
      dyz     :     0.021161
      dx2y2   :     0.014650
      dxy     :     0.019647
 67 O s       :     3.222089  s :     3.222089
      pz      :     1.516343  p :     4.534420
      px      :     1.453942
      py      :     1.564134
      dz2     :     0.006569  d :     0.068506
      dxz     :     0.015217
      dyz     :     0.016658
      dx2y2   :     0.014738
      dxy     :     0.015325
      f0      :     0.001393  f :     0.017489
      f+1     :     0.001584
      f-1     :     0.002439
      f+2     :     0.002665
      f-2     :     0.003918
      f+3     :     0.001847
      f-3     :     0.003642
 68 H s       :     0.615520  s :     0.615520
      pz      :     0.113243  p :     0.468441
      px      :     0.222793
      py      :     0.132405
      dz2     :     0.014652  d :     0.101561
      dxz     :     0.024014
      dyz     :     0.008601
      dx2y2   :     0.026089
      dxy     :     0.028205
 69 H s       :     0.613818  s :     0.613818
      pz      :     0.128018  p :     0.353335
      px      :     0.085959
      py      :     0.139358
      dz2     :     0.024445  d :     0.091998
      dxz     :     0.013691
      dyz     :     0.023673
      dx2y2   :     0.016297
      dxy     :     0.013892
 70 O s       :     3.149460  s :     3.149460
      pz      :     1.471035  p :     4.369722
      px      :     1.468145
      py      :     1.430542
      dz2     :     0.006098  d :     0.090823
      dxz     :     0.032751
      dyz     :     0.013977
      dx2y2   :     0.008903
      dxy     :     0.029093
      f0      :     0.001881  f :     0.020613
      f+1     :     0.002301
      f-1     :     0.001712
      f+2     :     0.002253
      f-2     :     0.006081
      f+3     :     0.002741
      f-3     :     0.003644
 71 H s       :     0.612854  s :     0.612854
      pz      :     0.105039  p :     0.379301
      px      :     0.147685
      py      :     0.126577
      dz2     :     0.015045  d :     0.103792
      dxz     :     0.018075
      dyz     :     0.015470
      dx2y2   :     0.030279
      dxy     :     0.024922
 72 H s       :     0.637289  s :     0.637289
      pz      :     0.145810  p :     0.418803
      px      :     0.148843
      py      :     0.124150
      dz2     :     0.031763  d :     0.115157
      dxz     :     0.023976
      dyz     :     0.018907
      dx2y2   :     0.020572
      dxy     :     0.019937
 73 O s       :     3.203709  s :     3.203709
      pz      :     1.329328  p :     4.516157
      px      :     1.676459
      py      :     1.510370
      dz2     :     0.035411  d :     0.076355
      dxz     :     0.006357
      dyz     :     0.023366
      dx2y2   :     0.008028
      dxy     :     0.003192
      f0      :     0.005600  f :     0.015649
      f+1     :     0.001298
      f-1     :     0.002960
      f+2     :     0.003697
      f-2     :     0.000365
      f+3     :     0.000409
      f-3     :     0.001320
 74 H s       :     0.628724  s :     0.628724
      pz      :     0.220712  p :     0.453839
      px      :     0.123582
      py      :     0.109545
      dz2     :     0.030915  d :     0.103369
      dxz     :     0.036763
      dyz     :     0.033033
      dx2y2   :     0.001032
      dxy     :     0.001626
 75 H s       :     0.602112  s :     0.602112
      pz      :     0.085696  p :     0.351165
      px      :     0.105465
      py      :     0.160004
      dz2     :     0.017534  d :     0.090379
      dxz     :     0.009022
      dyz     :     0.021554
      dx2y2   :     0.019332
      dxy     :     0.022936
 76 O s       :     3.212609  s :     3.212609
      pz      :     1.390550  p :     4.486220
      px      :     1.459097
      py      :     1.636573
      dz2     :     0.042072  d :     0.084888
      dxz     :     0.018696
      dyz     :     0.003918
      dx2y2   :     0.006542
      dxy     :     0.013658
      f0      :     0.005049  f :     0.017851
      f+1     :     0.005202
      f-1     :     0.002042
      f+2     :     0.000272
      f-2     :     0.001010
      f+3     :     0.001020
      f-3     :     0.003255
 77 H s       :     0.601867  s :     0.601867
      pz      :     0.184022  p :     0.371006
      px      :     0.089333
      py      :     0.097651
      dz2     :     0.033253  d :     0.088439
      dxz     :     0.023390
      dyz     :     0.026480
      dx2y2   :     0.002369
      dxy     :     0.002948
 78 H s       :     0.613650  s :     0.613650
      pz      :     0.078804  p :     0.365303
      px      :     0.155645
      py      :     0.130854
      dz2     :     0.010819  d :     0.096526
      dxz     :     0.019386
      dyz     :     0.007061
      dx2y2   :     0.031497
      dxy     :     0.027762
 79 O s       :     3.198096  s :     3.198096
      pz      :     1.610637  p :     4.500891
      px      :     1.537586
      py      :     1.352669
      dz2     :     0.010181  d :     0.077496
      dxz     :     0.019172
      dyz     :     0.012184
      dx2y2   :     0.025031
      dxy     :     0.010927
      f0      :     0.001427  f :     0.016869
      f+1     :     0.001471
      f-1     :     0.001099
      f+2     :     0.004561
      f-2     :     0.002995
      f+3     :     0.000495
      f-3     :     0.004822
 80 H s       :     0.628052  s :     0.628052
      pz      :     0.113665  p :     0.371088
      px      :     0.097627
      py      :     0.159796
      dz2     :     0.009883  d :     0.096526
      dxz     :     0.001773
      dyz     :     0.032119
      dx2y2   :     0.023550
      dxy     :     0.029201
 81 H s       :     0.616358  s :     0.616358
      pz      :     0.186957  p :     0.478867
      px      :     0.186629
      py      :     0.105281
      dz2     :     0.024818  d :     0.105236
      dxz     :     0.024845
      dyz     :     0.013485
      dx2y2   :     0.024900
      dxy     :     0.017188
 82 O s       :     3.198407  s :     3.198407
      pz      :     1.563302  p :     4.506800
      px      :     1.564334
      py      :     1.379164
      dz2     :     0.005808  d :     0.070467
      dxz     :     0.011287
      dyz     :     0.024505
      dx2y2   :     0.013118
      dxy     :     0.015750
      f0      :     0.002085  f :     0.017451
      f+1     :     0.001633
      f-1     :     0.002078
      f+2     :     0.003976
      f-2     :     0.004661
      f+3     :     0.000582
      f-3     :     0.002436
 83 H s       :     0.624135  s :     0.624135
      pz      :     0.146284  p :     0.383086
      px      :     0.136832
      py      :     0.099969
      dz2     :     0.023901  d :     0.101301
      dxz     :     0.021939
      dyz     :     0.018236
      dx2y2   :     0.022109
      dxy     :     0.015115
 84 H s       :     0.589965  s :     0.589965
      pz      :     0.141174  p :     0.465519
      px      :     0.119760
      py      :     0.204585
      dz2     :     0.015891  d :     0.099964
      dxz     :     0.008932
      dyz     :     0.027900
      dx2y2   :     0.021975
      dxy     :     0.025267
 85 O s       :     3.231722  s :     3.231722
      pz      :     1.623582  p :     4.557344
      px      :     1.558648
      py      :     1.375114
      dz2     :     0.005050  d :     0.071369
      dxz     :     0.013626
      dyz     :     0.011430
      dx2y2   :     0.021161
      dxy     :     0.020102
      f0      :     0.001394  f :     0.016164
      f+1     :     0.000683
      f-1     :     0.002264
      f+2     :     0.001724
      f-2     :     0.002646
      f+3     :     0.004177
      f-3     :     0.003275
 86 H s       :     0.622137  s :     0.622137
      pz      :     0.106802  p :     0.374112
      px      :     0.107111
      py      :     0.160198
      dz2     :     0.010213  d :     0.097142
      dxz     :     0.003566
      dyz     :     0.029277
      dx2y2   :     0.024183
      dxy     :     0.029903
 87 H s       :     0.596525  s :     0.596525
      pz      :     0.139988  p :     0.442094
      px      :     0.178349
      py      :     0.123756
      dz2     :     0.017649  d :     0.089369
      dxz     :     0.021684
      dyz     :     0.010599
      dx2y2   :     0.022253
      dxy     :     0.017185
 88 O s       :     3.176509  s :     3.176509
      pz      :     1.451085  p :     4.408231
      px      :     1.453815
      py      :     1.503331
      dz2     :     0.026941  d :     0.090992
      dxz     :     0.018252
      dyz     :     0.010734
      dx2y2   :     0.003115
      dxy     :     0.031949
      f0      :     0.002363  f :     0.019379
      f+1     :     0.004843
      f-1     :     0.004310
      f+2     :     0.000694
      f-2     :     0.002141
      f+3     :     0.002940
      f-3     :     0.002089
 89 H s       :     0.642608  s :     0.642608
      pz      :     0.173725  p :     0.405534
      px      :     0.114586
      py      :     0.117223
      dz2     :     0.037894  d :     0.110134
      dxz     :     0.027516
      dyz     :     0.029690
      dx2y2   :     0.006390
      dxy     :     0.008643
 90 H s       :     0.613794  s :     0.613794
      pz      :     0.094478  p :     0.380087
      px      :     0.132397
      py      :     0.153212
      dz2     :     0.011413  d :     0.098621
      dxz     :     0.013580
      dyz     :     0.015460
      dx2y2   :     0.032866
      dxy     :     0.025302
 91 O s       :     3.180025  s :     3.180025
      pz      :     1.523713  p :     4.462327
      px      :     1.304497
      py      :     1.634117
      dz2     :     0.012353  d :     0.077349
      dxz     :     0.027336
      dyz     :     0.006668
      dx2y2   :     0.021535
      dxy     :     0.009457
      f0      :     0.001744  f :     0.017616
      f+1     :     0.004658
      f-1     :     0.001366
      f+2     :     0.003071
      f-2     :     0.002793
      f+3     :     0.002131
      f-3     :     0.001853
 92 H s       :     0.614816  s :     0.614816
      pz      :     0.116181  p :     0.416624
      px      :     0.177753
      py      :     0.122690
      dz2     :     0.009696  d :     0.106177
      dxz     :     0.034851
      dyz     :     0.002702
      dx2y2   :     0.022807
      dxy     :     0.036122
 93 H s       :     0.631350  s :     0.631350
      pz      :     0.168545  p :     0.396972
      px      :     0.099067
      py      :     0.129360
      dz2     :     0.030503  d :     0.101103
      dxz     :     0.021003
      dyz     :     0.022695
      dx2y2   :     0.013381
      dxy     :     0.013522
 94 O s       :     3.180328  s :     3.180328
      pz      :     1.586162  p :     4.451831
      px      :     1.297664
      py      :     1.568005
      dz2     :     0.022264  d :     0.085270
      dxz     :     0.016715
      dyz     :     0.005098
      dx2y2   :     0.018918
      dxy     :     0.022275
      f0      :     0.003094  f :     0.018490
      f+1     :     0.001137
      f-1     :     0.000894
      f+2     :     0.002006
      f-2     :     0.004210
      f+3     :     0.002699
      f-3     :     0.004449
 95 H s       :     0.613351  s :     0.613351
      pz      :     0.123279  p :     0.372235
      px      :     0.104514
      py      :     0.144442
      dz2     :     0.015504  d :     0.099621
      dxz     :     0.018413
      dyz     :     0.017586
      dx2y2   :     0.026464
      dxy     :     0.021655
 96 H s       :     0.623583  s :     0.623583
      pz      :     0.122574  p :     0.416715
      px      :     0.172733
      py      :     0.121408
      dz2     :     0.010732  d :     0.104718
      dxz     :     0.032646
      dyz     :     0.004887
      dx2y2   :     0.023210
      dxy     :     0.033243
 97 O s       :     3.194178  s :     3.194178
      pz      :     1.499679  p :     4.547646
      px      :     1.574848
      py      :     1.473119
      dz2     :     0.004728  d :     0.064249
      dxz     :     0.014466
      dyz     :     0.020178
      dx2y2   :     0.005877
      dxy     :     0.019000
      f0      :     0.001885  f :     0.013781
      f+1     :     0.001194
      f-1     :     0.002185
      f+2     :     0.000985
      f-2     :     0.004132
      f+3     :     0.001296
      f-3     :     0.002104
 98 H s       :     0.626742  s :     0.626742
      pz      :     0.112523  p :     0.390735
      px      :     0.153895
      py      :     0.124317
      dz2     :     0.018928  d :     0.104426
      dxz     :     0.020596
      dyz     :     0.014697
      dx2y2   :     0.026332
      dxy     :     0.023873
 99 H s       :     0.613435  s :     0.613435
      pz      :     0.156836  p :     0.398657
      px      :     0.111342
      py      :     0.130479
      dz2     :     0.025385  d :     0.090967
      dxz     :     0.016904
      dyz     :     0.020589
      dx2y2   :     0.012817
      dxy     :     0.015272
100 O s       :     3.218021  s :     3.218021
      pz      :     1.466641  p :     4.470748
      px      :     1.461146
      py      :     1.542961
      dz2     :     0.028352  d :     0.100363
      dxz     :     0.027579
      dyz     :     0.020658
      dx2y2   :     0.003557
      dxy     :     0.020216
      f0      :     0.002735  f :     0.019404
      f+1     :     0.005444
      f-1     :     0.003776
      f+2     :     0.000445
      f-2     :     0.003030
      f+3     :     0.001167
      f-3     :     0.002807
101 H s       :     0.605900  s :     0.605900
      pz      :     0.082650  p :     0.337242
      px      :     0.134360
      py      :     0.120232
      dz2     :     0.007493  d :     0.087365
      dxz     :     0.016763
      dyz     :     0.010856
      dx2y2   :     0.029191
      dxy     :     0.023062
102 H s       :     0.595689  s :     0.595689
      pz      :     0.216239  p :     0.415824
      px      :     0.102713
      py      :     0.096872
      dz2     :     0.029502  d :     0.089314
      dxz     :     0.021668
      dyz     :     0.023679
      dx2y2   :     0.008028
      dxy     :     0.006437
103 O s       :     3.147598  s :     3.147598
      pz      :     1.375398  p :     4.391937
      px      :     1.584195
      py      :     1.432345
      dz2     :     0.035602  d :     0.126676
      dxz     :     0.028198
      dyz     :     0.021786
      dx2y2   :     0.017090
      dxy     :     0.024001
      f0      :     0.006403  f :     0.020743
      f+1     :     0.002606
      f-1     :     0.001699
      f+2     :     0.003063
      f-2     :     0.002380
      f+3     :     0.003177
      f-3     :     0.001415
104 H s       :     0.617869  s :     0.617869
      pz      :     0.090929  p :     0.381663
      px      :     0.119163
      py      :     0.171571
      dz2     :     0.016464  d :     0.105151
      dxz     :     0.007495
      dyz     :     0.023292
      dx2y2   :     0.027870
      dxy     :     0.030031
105 H s       :     0.593198  s :     0.593198
      pz      :     0.274406  p :     0.503955
      px      :     0.141072
      py      :     0.088476
      dz2     :     0.035827  d :     0.103568
      dxz     :     0.034597
      dyz     :     0.027498
      dx2y2   :     0.003032
      dxy     :     0.002615
106 O s       :     3.226726  s :     3.226726
      pz      :     1.565095  p :     4.550219
      px      :     1.308244
      py      :     1.676880
      dz2     :     0.009720  d :     0.060025
      dxz     :     0.021947
      dyz     :     0.006889
      dx2y2   :     0.018619
      dxy     :     0.002850
      f0      :     0.001271  f :     0.012799
      f+1     :     0.003642
      f-1     :     0.000660
      f+2     :     0.001921
      f-2     :     0.001300
      f+3     :     0.002812
      f-3     :     0.001193
107 H s       :     0.596868  s :     0.596868
      pz      :     0.079338  p :     0.315610
      px      :     0.147563
      py      :     0.088709
      dz2     :     0.006953  d :     0.078360
      dxz     :     0.023398
      dyz     :     0.001516
      dx2y2   :     0.021896
      dxy     :     0.024597
108 H s       :     0.633525  s :     0.633525
      pz      :     0.161886  p :     0.392432
      px      :     0.107446
      py      :     0.123100
      dz2     :     0.027799  d :     0.102718
      dxz     :     0.023714
      dyz     :     0.021960
      dx2y2   :     0.014002
      dxy     :     0.015243
109 O s       :     3.161753  s :     3.161753
      pz      :     1.375217  p :     4.440037
      px      :     1.621934
      py      :     1.442886
      dz2     :     0.028088  d :     0.106815
      dxz     :     0.016013
      dyz     :     0.023954
      dx2y2   :     0.026703
      dxy     :     0.012057
      f0      :     0.003586  f :     0.019076
      f+1     :     0.003655
      f-1     :     0.001742
      f+2     :     0.004090
      f-2     :     0.000898
      f+3     :     0.002901
      f-3     :     0.002203
110 H s       :     0.627135  s :     0.627135
      pz      :     0.101226  p :     0.387038
      px      :     0.113328
      py      :     0.172484
      dz2     :     0.020560  d :     0.105169
      dxz     :     0.009706
      dyz     :     0.024873
      dx2y2   :     0.022439
      dxy     :     0.027592
111 H s       :     0.608342  s :     0.608342
      pz      :     0.210194  p :     0.428792
      px      :     0.132230
      py      :     0.086369
      dz2     :     0.030798  d :     0.095725
      dxz     :     0.030077
      dyz     :     0.024969
      dx2y2   :     0.005275
      dxy     :     0.004606
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
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210 Q 
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213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
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221 Q 
222 Q 
223 Q 
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226 Q 
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231 Q 
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314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
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322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
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333 Q 
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342 Q 
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344 Q 
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355 Q 
356 Q 
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361 Q 
362 Q 
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364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
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395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
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438 Q 
439 Q 
440 Q 
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443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
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453 Q 
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455 Q 
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458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
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465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
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473 Q 
474 Q 
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476 Q 
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478 Q 
479 Q 
480 Q 
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496 Q 
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502 Q 
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506 Q 
507 Q 
508 Q 
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510 Q 
511 Q 
512 Q 
513 Q 
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515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
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549 Q 
550 Q 
551 Q 
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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 
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578 Q 
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591 Q 
592 Q 
593 Q 
594 Q 
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596 Q 
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602 Q 
603 Q 
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605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2441     6.0000    -0.2441     3.1841     3.1841    -0.0000
  1 H      0.7648     1.0000     0.2352     0.9444     0.9444    -0.0000
  2 H      0.7350     1.0000     0.2650     0.9054     0.9054     0.0000
  3 C      6.3415     6.0000    -0.3415     3.3839     3.3839    -0.0000
  4 H      0.8155     1.0000     0.1845     0.9645     0.9645    -0.0000
  5 H      0.8443     1.0000     0.1557     1.0116     1.0116    -0.0000
  6 C      6.0489     6.0000    -0.0489     3.2786     3.2786     0.0000
  7 H      0.7669     1.0000     0.2331     0.8785     0.8785     0.0000
  8 H      0.9208     1.0000     0.0792     1.0496     1.0496     0.0000
  9 C      6.3862     6.0000    -0.3862     4.0108     4.0108     0.0000
 10 H      0.7726     1.0000     0.2274     0.9285     0.9285     0.0000
 11 H      0.7610     1.0000     0.2390     0.9513     0.9513     0.0000
 12 O      8.4985     8.0000    -0.4985     1.8484     1.8484    -0.0000
 13 H      0.7843     1.0000     0.2157     1.0399     1.0399    -0.0000
 14 O      8.5935     8.0000    -0.5935     1.6559     1.6559    -0.0000
 15 H      0.8058     1.0000     0.1942     1.0379     1.0379     0.0000
 16 O      8.6568     8.0000    -0.6568     2.1167     2.1167     0.0000
 17 H      0.6254     1.0000     0.3746     0.8592     0.8592     0.0000
 18 H      0.7195     1.0000     0.2805     0.9388     0.9388     0.0000
 19 O      8.5568     8.0000    -0.5568     2.0283     2.0283    -0.0000
 20 H      0.7276     1.0000     0.2724     0.9428     0.9428     0.0000
 21 H      0.7137     1.0000     0.2863     0.9359     0.9359    -0.0000
 22 O      8.4052     8.0000    -0.4052     1.8823     1.8823     0.0000
 23 H      0.7824     1.0000     0.2176     1.0200     1.0200     0.0000
 24 H      0.8081     1.0000     0.1919     1.0266     1.0266    -0.0000
 25 O      8.6009     8.0000    -0.6009     2.0190     2.0190    -0.0000
 26 H      0.6972     1.0000     0.3028     0.9207     0.9207    -0.0000
 27 H      0.7270     1.0000     0.2730     0.9462     0.9462    -0.0000
 28 O      8.4415     8.0000    -0.4415     2.0822     2.0822    -0.0000
 29 H      0.7918     1.0000     0.2082     0.9920     0.9920    -0.0000
 30 H      0.7742     1.0000     0.2258     1.0008     1.0008     0.0000
 31 O      8.6000     8.0000    -0.6000     1.8818     1.8818    -0.0000
 32 H      0.6812     1.0000     0.3188     0.9553     0.9553     0.0000
 33 H      0.7058     1.0000     0.2942     0.9505     0.9505    -0.0000
 34 O      8.5287     8.0000    -0.5287     1.9783     1.9783     0.0000
 35 H      0.7446     1.0000     0.2554     0.9729     0.9729    -0.0000
 36 H      0.7050     1.0000     0.2950     0.9376     0.9376     0.0000
 37 O      8.5146     8.0000    -0.5146     1.9763     1.9763     0.0000
 38 H      0.8033     1.0000     0.1967     0.9975     0.9975     0.0000
 39 H      0.6739     1.0000     0.3261     0.9036     0.9036     0.0000
 40 O      8.6236     8.0000    -0.6236     1.8438     1.8438     0.0000
 41 H      0.7153     1.0000     0.2847     0.9631     0.9631     0.0000
 42 H      0.6701     1.0000     0.3299     0.9330     0.9330    -0.0000
 43 O      8.3922     8.0000    -0.3922     1.9710     1.9710    -0.0000
 44 H      0.8340     1.0000     0.1660     1.0061     1.0061    -0.0000
 45 H      0.7383     1.0000     0.2617     0.9620     0.9620    -0.0000
 46 O      8.6089     8.0000    -0.6089     1.8132     1.8132     0.0000
 47 H      0.6309     1.0000     0.3691     0.8931     0.8931    -0.0000
 48 H      0.7724     1.0000     0.2276     0.9853     0.9853     0.0000
 49 O      8.5810     8.0000    -0.5810     1.8492     1.8492    -0.0000
 50 H      0.7302     1.0000     0.2698     0.9635     0.9635    -0.0000
 51 H      0.6883     1.0000     0.3117     0.9471     0.9471     0.0000
 52 O      8.4679     8.0000    -0.4679     2.0551     2.0551    -0.0000
 53 H      0.7698     1.0000     0.2302     0.9777     0.9777     0.0000
 54 H      0.6997     1.0000     0.3003     0.9400     0.9400    -0.0000
 55 O      8.5280     8.0000    -0.5280     1.9461     1.9461     0.0000
 56 H      0.7007     1.0000     0.2993     0.9443     0.9443     0.0000
 57 H      0.7961     1.0000     0.2039     0.9919     0.9919    -0.0000
 58 O      8.6443     8.0000    -0.6443     1.8197     1.8197    -0.0000
 59 H      0.6839     1.0000     0.3161     0.9500     0.9500    -0.0000
 60 H      0.6735     1.0000     0.3265     0.9201     0.9201     0.0000
 61 O      8.5578     8.0000    -0.5578     1.8309     1.8309     0.0000
 62 H      0.6750     1.0000     0.3250     0.9291     0.9291     0.0000
 63 H      0.7906     1.0000     0.2094     1.0222     1.0222     0.0000
 64 O      8.7075     8.0000    -0.7075     1.9220     1.9220    -0.0000
 65 H      0.6924     1.0000     0.3076     0.9047     0.9047    -0.0000
 66 H      0.6017     1.0000     0.3983     0.8500     0.8500     0.0000
 67 O      8.6590     8.0000    -0.6590     1.8085     1.8085    -0.0000
 68 H      0.6824     1.0000     0.3176     0.9511     0.9511     0.0000
 69 H      0.6697     1.0000     0.3303     0.8940     0.8940     0.0000
 70 O      8.4062     8.0000    -0.4062     1.9971     1.9971    -0.0000
 71 H      0.7396     1.0000     0.2604     0.9694     0.9694    -0.0000
 72 H      0.8210     1.0000     0.1790     1.0076     1.0076     0.0000
 73 O      8.6163     8.0000    -0.6163     1.8858     1.8858    -0.0000
 74 H      0.7546     1.0000     0.2454     0.9950     0.9950    -0.0000
 75 H      0.6426     1.0000     0.3574     0.9107     0.9107     0.0000
 76 O      8.6356     8.0000    -0.6356     1.9147     1.9147    -0.0000
 77 H      0.6812     1.0000     0.3188     0.9554     0.9554    -0.0000
 78 H      0.6474     1.0000     0.3526     0.8835     0.8835    -0.0000
 79 O      8.6491     8.0000    -0.6491     1.8312     1.8312    -0.0000
 80 H      0.6841     1.0000     0.3159     0.9319     0.9319    -0.0000
 81 H      0.7143     1.0000     0.2857     0.9528     0.9528    -0.0000
 82 O      8.5761     8.0000    -0.5761     1.8735     1.8735    -0.0000
 83 H      0.7283     1.0000     0.2717     0.9538     0.9538     0.0000
 84 H      0.7063     1.0000     0.2937     0.9836     0.9836    -0.0000
 85 O      8.6736     8.0000    -0.6736     1.8073     1.8073    -0.0000
 86 H      0.6811     1.0000     0.3189     0.9317     0.9317    -0.0000
 87 H      0.6708     1.0000     0.3292     0.9492     0.9492     0.0000
 88 O      8.3585     8.0000    -0.3585     1.9527     1.9527     0.0000
 89 H      0.8376     1.0000     0.1624     1.0267     1.0267     0.0000
 90 H      0.7839     1.0000     0.2161     0.9999     0.9999     0.0000
 91 O      8.4642     8.0000    -0.4642     1.8922     1.8922    -0.0000
 92 H      0.7648     1.0000     0.2352     1.0015     1.0015    -0.0000
 93 H      0.7735     1.0000     0.2265     0.9930     0.9930     0.0000
 94 O      8.5272     8.0000    -0.5272     1.8555     1.8555    -0.0000
 95 H      0.6992     1.0000     0.3008     0.9435     0.9435    -0.0000
 96 H      0.7628     1.0000     0.2372     0.9752     0.9752    -0.0000
 97 O      8.6286     8.0000    -0.6286     1.8335     1.8335     0.0000
 98 H      0.6735     1.0000     0.3265     0.9377     0.9377     0.0000
 99 H      0.7075     1.0000     0.2925     0.9719     0.9719     0.0000
100 O      8.6317     8.0000    -0.6317     1.9546     1.9546    -0.0000
101 H      0.6838     1.0000     0.3162     0.9321     0.9321    -0.0000
102 H      0.6554     1.0000     0.3446     0.9009     0.9009    -0.0000
103 O      8.7229     8.0000    -0.7229     1.8531     1.8531    -0.0000
104 H      0.6202     1.0000     0.3798     0.8392     0.8392    -0.0000
105 H      0.6452     1.0000     0.3548     0.8860     0.8860    -0.0000
106 O      8.6966     8.0000    -0.6966     1.8259     1.8259     0.0000
107 H      0.6237     1.0000     0.3763     0.8844     0.8844    -0.0000
108 H      0.6681     1.0000     0.3319     0.9343     0.9343     0.0000
109 O      8.6360     8.0000    -0.6360     1.8133     1.8133     0.0000
110 H      0.7209     1.0000     0.2791     0.9548     0.9548     0.0000
111 H      0.6321     1.0000     0.3679     0.8666     0.8666     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9942 B(  0-C ,  2-H ) :   0.9862 B(  0-C ,  3-C ) :   0.5277 
B(  0-C ,  6-C ) :   0.1241 B(  0-C , 14-O ) :   0.7207 B(  3-C ,  4-H ) :   1.0215 
B(  3-C ,  5-H ) :   1.0241 B(  3-C ,  6-C ) :   0.6023 B(  3-C ,  9-C ) :   0.1038 
B(  6-C ,  7-H ) :   0.9461 B(  6-C ,  8-H ) :   1.0874 B(  6-C ,  9-C ) :   0.8024 
B(  6-C , 22-O ) :  -0.1858 B(  6-C , 76-O ) :   0.1037 B(  9-C , 10-H ) :   0.9856 
B(  9-C , 11-H ) :   1.0342 B(  9-C , 12-O ) :   0.8301 B(  9-C , 22-O ) :   0.1176 
B( 12-O , 13-H ) :   0.9483 B( 14-O , 15-H ) :   0.9178 B( 16-O , 17-H ) :   0.8774 
B( 16-O , 18-H ) :   0.9503 B( 16-O , 70-O ) :   0.1125 B( 19-O , 20-H ) :   0.9377 
B( 19-O , 21-H ) :   0.8945 B( 22-O , 23-H ) :   0.9436 B( 22-O , 24-H ) :   0.9618 
B( 25-O , 26-H ) :   0.8856 B( 25-O , 27-H ) :   0.9396 B( 28-O , 29-H ) :   0.9821 
B( 28-O , 30-H ) :   0.9709 B( 31-O , 32-H ) :   0.9421 B( 31-O , 33-H ) :   0.9242 
B( 34-O , 35-H ) :   0.9650 B( 34-O , 36-H ) :   0.9407 B( 37-O , 38-H ) :   0.9867 
B( 37-O , 39-H ) :   0.9070 B( 40-O , 41-H ) :   0.9564 B( 40-O , 42-H ) :   0.8513 
B( 43-O , 44-H ) :   0.9857 B( 43-O , 45-H ) :   0.9473 B( 46-O , 47-H ) :   0.8854 
B( 46-O , 48-H ) :   0.9168 B( 49-O , 50-H ) :   0.9046 B( 49-O , 51-H ) :   0.9343 
B( 52-O , 53-H ) :   0.9625 B( 52-O , 54-H ) :   0.9367 B( 55-O , 56-H ) :   0.9391 
B( 55-O , 57-H ) :   0.9638 B( 58-O , 59-H ) :   0.8887 B( 58-O , 60-H ) :   0.9089 
B( 61-O , 62-H ) :   0.8545 B( 61-O , 63-H ) :   1.0066 B( 64-O , 65-H ) :   0.9057 
B( 64-O , 66-H ) :   0.7764 B( 67-O , 68-H ) :   0.8783 B( 67-O , 69-H ) :   0.8849 
B( 70-O , 71-H ) :   0.9573 B( 70-O , 72-H ) :   0.9890 B( 73-O , 74-H ) :   0.9507 
B( 73-O , 75-H ) :   0.9079 B( 76-O , 77-H ) :   0.9012 B( 76-O , 78-H ) :   0.8724 
B( 79-O , 80-H ) :   0.9202 B( 79-O , 81-H ) :   0.8940 B( 82-O , 83-H ) :   0.9500 
B( 82-O , 84-H ) :   0.8986 B( 85-O , 86-H ) :   0.9260 B( 85-O , 87-H ) :   0.8680 
B( 88-O , 89-H ) :   1.0049 B( 88-O , 90-H ) :   0.9592 B( 91-O , 92-H ) :   0.9408 
B( 91-O , 93-H ) :   0.9773 B( 94-O , 95-H ) :   0.9289 B( 94-O , 96-H ) :   0.9117 
B( 97-O , 98-H ) :   0.9216 B( 97-O , 99-H ) :   0.9097 B(100-O ,101-H ) :   0.9272 
B(100-O ,102-H ) :   0.8740 B(103-O ,104-H ) :   0.8444 B(103-O ,105-H ) :   0.8119 
B(106-O ,107-H ) :   0.8772 B(106-O ,108-H ) :   0.9187 B(109-O ,110-H ) :   0.9350 
B(109-O ,111-H ) :   0.8193 

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

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

Total SCF time: 0 days 0 hours 12 min 4 sec 

Total time                  ....     724.788 sec
Sum of individual times     ....     704.416 sec  ( 97.2%)

Fock matrix formation       ....     628.008 sec  ( 86.6%)
  Split-RI-J                ....      51.327 sec  (  8.2% of F)
  Chain of spheres X        ....     532.562 sec  ( 84.8% of F)
  XC integration            ....      34.909 sec  (  5.6% of F)
    Basis function eval.    ....       6.579 sec  ( 18.8% of XC)
    Density eval.           ....      14.837 sec  ( 42.5% of XC)
    XC-Functional eval.     ....       0.311 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.996 sec  ( 25.8% of XC)
Diagonalization             ....      12.472 sec  (  1.7%)
Density matrix formation    ....       2.239 sec  (  0.3%)
Population analysis         ....       4.147 sec  (  0.6%)
Initial guess               ....       6.414 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.578 sec  (  1.9%)
SOSCF solution              ....      13.227 sec  (  1.8%)
Grid generation             ....      24.331 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1202.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2916.387368211658
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  613
Basis set dimensions             ... 2784
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 27.7 sec)
RI-J gradient            (SHARK) ... done ( 12.4 sec)
COSX-gradient                    ... done (141.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :    0.001828762   -0.017257397    0.009760916
   2   H   :    0.000108574   -0.017498092   -0.000942061
   3   H   :    0.010162362   -0.000677350    0.000177704
   4   C   :   -0.026856249    0.023430943   -0.000694045
   5   H   :    0.033091020   -0.015342555   -0.016415434
   6   H   :   -0.009438237    0.001952942    0.001257057
   7   C   :    0.022459021   -0.011792085   -0.012860679
   8   H   :   -0.022062978   -0.011836587    0.022891081
   9   H   :   -0.016575965    0.020686588   -0.002107225
  10   C   :   -0.010025187   -0.004071915   -0.010007516
  11   H   :    0.015929354   -0.007039859    0.001171522
  12   H   :    0.011967014    0.016162751    0.011665498
  13   O   :    0.015326199    0.024500096    0.010641445
  14   H   :   -0.013155980   -0.011077565   -0.009143896
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 573   Q   :   -0.187809346    0.164075255   -0.018007624
 574   Q   :    0.049718414   -0.088745127   -0.219981852
 575   Q   :   -0.092425099    0.256733599    0.083522947
 576   Q   :   -0.231063843   -0.215836176   -0.030483384
 577   Q   :    0.305383549   -0.038380709   -0.055330202
 578   Q   :    0.156484456   -0.058125456   -0.260671735
 579   Q   :   -0.150127087    0.217968533    0.055848345
 580   Q   :    0.003441183   -0.161662441    0.189580667
 581   Q   :    0.012227828   -0.027431058    0.256407145
 582   Q   :    0.127586318   -0.110523141   -0.200188056
 583   Q   :   -0.154791941    0.142018402   -0.057885531
 584   Q   :   -0.151109747    0.061222231   -0.236738493
 585   Q   :   -0.024013536    0.119941084    0.259411453
 586   Q   :    0.180223112   -0.179658906   -0.024470242
 587   Q   :    0.225694515   -0.142742412    0.024625686
 588   Q   :   -0.265117040   -0.098298535    0.092065503
 589   Q   :    0.039471686    0.254723459   -0.118597336
 590   Q   :   -0.007891906   -0.270330387   -0.054382496
 591   Q   :   -0.026452130    0.197280711   -0.152211628
 592   Q   :    0.031030232    0.063078187    0.209945447
 593   Q   :    0.066898860    0.021816522    0.272807751
 594   Q   :    0.217071442   -0.011275126   -0.199601949
 595   Q   :   -0.278078869   -0.017532567   -0.065916499
 596   Q   :   -0.202676165   -0.163170898    0.059642982
 597   Q   :    0.221831703   -0.035041750   -0.176915571
 598   Q   :   -0.018878169    0.195072892    0.110730662
 599   Q   :   -0.024959785   -0.167600413   -0.251062604
 600   Q   :   -0.063254659   -0.105731512    0.248711455
 601   Q   :    0.090590620    0.274931873   -0.000919448
 602   Q   :   -0.153281906   -0.010871424    0.278137133
 603   Q   :    0.278740721   -0.066750552   -0.029012355
 604   Q   :   -0.125271925    0.080678119   -0.239660376
 605   Q   :   -0.136845183    0.232040217   -0.031548714
 606   Q   :    0.215879721   -0.052781534    0.137457345
 607   Q   :   -0.084412153   -0.173271954   -0.096786106
 608   Q   :   -0.043446659    0.125619252   -0.226695790
 609   Q   :    0.150523086   -0.239868783    0.047063241
 610   Q   :   -0.096625331    0.106336493    0.188887130
 611   Q   :   -0.148411621   -0.148369045    0.104308257
 612   Q   :    0.171893144    0.164871527    0.093295563
 613   Q   :   -0.017973520   -0.013052024   -0.215145934

Difference to translation invariance:
           :   -0.0004028524   -0.0004645523   -0.0001024389

Difference to rotation invariance:
           :    0.0104134617   -0.0028680556   -0.0006359983

Norm of the cartesian gradient     ...    6.1067425286
RMS gradient                       ...    0.1424028710
MAX gradient                       ...    0.3220804170

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

Total SCF gradient time            ...      226.027 sec

One electron gradient       ....      27.653 sec  ( 12.2%)
RI-J Coulomb gradient       ....      12.432 sec  (  5.5%)
COSX gradient               ....     141.510 sec  ( 62.6%)
XC gradient                 ....      18.181 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 880.8 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                                         ... final099.orca.gbw
Electron density                                ... final099.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.741853, 19.545532 21.629402)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.18281       1.64563      -0.43870
Nuclear contribution   :      8.38405      -6.42384       7.96949
                        -----------------------------------------
Total Dipole Moment    :      8.20124      -4.77821       7.53078
                        -----------------------------------------
Magnitude (a.u.)       :     12.11629
Magnitude (Debye)      :     30.79715



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001699     0.001378     0.001101 
Rotational constants in MHz :    50.934519    41.302577    33.011351 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -3.453331    10.273118    -5.416819 
x,y,z [Debye]:    -8.777670    26.112191   -13.768459 

 

Timings for individual modules:

Sum of individual times         ...      974.391 sec (=  16.240 min)
GTO integral calculation        ...       14.107 sec (=   0.235 min)   1.4 %
SCF iterations                  ...      729.592 sec (=  12.160 min)  74.9 %
SCF Gradient evaluation         ...      230.692 sec (=   3.845 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 22 seconds 634 msec
