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

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                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
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                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

The basis set includes element-specific modifications.

Your calculation utilizes the basis: aug-cc-pVTZ 
    H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
         He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
      Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
      Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
      Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
     Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

Your calculation utilizes the basis: cc-pVTZ 
       H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
            He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
            Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002)
         Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
         Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
             Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007)
        Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================

WARNING: The globally-selected AuxJ basis set is optimized for use with ECPs
         Make sure a suitable alternative is explicitly given all heavy elements (Z>36)

INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = final032.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  12.14  9.71  9.79  #1
| 28>   H  12.32  10.34  8.88  #2
| 29>   H  11.57  8.89  9.43  #3
| 30>   C  11.41  10.56  10.68  #4
| 31>   H  11.27  10.06  11.69  #5
| 32>   H  12.05  11.37  10.92  #6
| 33>   C  10.08  11.15  10.2  #7
| 34>   H  9.3  10.43  10.27  #8
| 35>   H  10.21  11.35  9.09  #9
| 36>   C  9.5  12.33  10.99  #10
| 37>   H  8.45  12.32  10.65  #11
| 38>   H  10.01  13.32  10.8  #12
| 39>   O  9.4  12.11  12.41  #13
| 40>   H  10.06  12.67  12.91  #14
| 41>   O  13.34  9.2  10.52  #15
| 42>   H  13.09  8.46  11.1  #16
| 43>   O  14.82  10.34  12.46  #17
| 44>   H  14.19  10.07  11.73  #18
| 45>   H  14.32  11.06  12.88  #19
| 46>   O  8.74  9.99  14.47  #20
| 47>   H  9.28  10.51  13.87  #21
| 48>   H  8.45  9.1  14.07  #22
| 49>   O  15.58  9.57  8.91  #23
| 50>   H  16.3  10.17  9.13  #24
| 51>   H  14.94  9.43  9.64  #25
| 52>   O  11.83  7.82  6.67  #26
| 53>   H  12.68  8.29  6.83  #27
| 54>   H  12.12  7.03  6.22  #28
| 55>   O  10.02  13.72  7.27  #29
| 56>   H  9.38  13.03  7.43  #30
| 57>   H  10.37  13.42  6.41  #31
| 58>   O  11.37  13.83  13.39  #32
| 59>   H  11.71  14.04  12.5  #33
| 60>   H  11.8  12.94  13.47  #34
| 61>   O  11.07  5.42  4.79  #35
| 62>   H  10.15  5.35  4.65  #36
| 63>   H  11.51  4.91  4.07  #37
| 64>   O  9.15  8.51  7.65  #38
| 65>   H  8.61  8.39  6.89  #39
| 66>   H  9.96  8.15  7.3  #40
| 67>   O  7.72  15.24  10.89  #41
| 68>   H  7.7  16.18  10.69  #42
| 69>   H  8.24  15.28  11.73  #43
| 70>   O  13.06  7  12.59  #44
| 71>   H  12.52  6.56  11.93  #45
| 72>   H  13.82  6.4  12.8  #46
| 73>   O  16.33  7.23  7.34  #47
| 74>   H  17.06  6.73  7.68  #48
| 75>   H  16.15  8.06  7.9  #49
| 76>   O  8.28  15.56  7.97  #50
| 77>   H  9.14  15.14  7.78  #51
| 78>   H  7.93  15.29  8.87  #52
| 79>   O  11.05  13.09  4.93  #53
| 80>   H  11.98  12.74  4.91  #54
| 81>   H  11.18  14.04  4.6  #55
| 82>   O  11.8  4.55  7.54  #56
| 83>   H  12.75  4.48  7.81  #57
| 84>   H  11.63  4.62  6.57  #58
| 85>   O  8.2  11.67  7.65  #59
| 86>   H  8.23  10.68  7.74  #60
| 87>   H  7.79  11.91  6.78  #61
| 88>   O  11.59  8.97  3.97  #62
| 89>   H  11.16  9.86  3.82  #63
| 90>   H  11.6  8.75  4.89  #64
| 91>   O  6.98  12.16  14.06  #65
| 92>   H  7.54  12.11  13.25  #66
| 93>   H  6.88  11.21  14.23  #67
| 94>   O  13.3  11.57  14.53  #68
| 95>   H  14.01  11.92  15.08  #69
| 96>   H  13.12  10.64  14.78  #70
| 97>   O  16.38  8.74  13.78  #71
| 98>   H  17.12  8.48  13.24  #72
| 99>   H  15.69  9.22  13.33  #73
|100>   O  8.91  15.68  13.27  #74
|101>   H  9.27  15.13  13.92  #75
|102>   H  8.04  16.12  13.57  #76
|103>   O  12.93  14.19  11.18  #77
|104>   H  13.79  13.7  11.11  #78
|105>   H  12.75  14.3  10.23  #79
|106>   O  12.39  14.98  8.51  #80
|107>   H  13.23  15.13  8.03  #81
|108>   H  11.79  14.62  7.93  #82
|109>   O  8.25  7.58  13.16  #83
|110>   H  7.58  7.23  13.79  #84
|111>   H  8.77  6.84  12.93  #85
|112>   O  13.54  9.89  6.92  #86
|113>   H  14.46  9.94  7.25  #87
|114>   H  13.64  9.88  5.97  #88
|115>   O  17.13  12.26  8.17  #89
|116>   H  17.61  11.74  7.5  #90
|117>   H  17.61  11.9  8.89  #91
|118>   O  10.2  8.74  16.57  #92
|119>   H  11.03  8.66  16.12  #93
|120>   H  9.6  9.22  15.99  #94
|121>   Q  0.6645  12.73$  1$  8.03$
|122>   Q  0.6645  13.81$  0.59$  7.05$
|123>   Q  -1.3290  13.53$  0.89$  7.78$
|124>   Q  0.6645  8.98$  7.18$  17.08$
|125>   Q  0.6645  8.59$  6.11$  18.06$
|126>   Q  -1.3290  8.63$  6.46$  17.28$
|127>   Q  0.6645  15.61$  3.11$  8.31$
|128>   Q  0.6645  15.06$  1.86$  7.9$
|129>   Q  -1.3290  15.63$  2.43$  7.89$
|130>   Q  0.6645  6.24$  2$  7.16$
|131>   Q  0.6645  5.48$  2.51$  5.96$
|132>   Q  -1.3290  5.88$  2.6$  6.72$
|133>   Q  0.6645  14.82$  0.55$  12.71$
|134>   Q  0.6645  15.21$  1.9$  12.64$
|135>   Q  -1.3290  14.64$  1.34$  12.77$
|136>   Q  0.6645  5.11$  14.81$  4.26$
|137>   Q  0.6645  3.62$  14.51$  4.39$
|138>   Q  -1.3290  4.34$  14.72$  3.97$
|139>   Q  0.6645  17.35$  9.32$  15.23$
|140>   Q  0.6645  18.62$  9.79$  15.74$
|141>   Q  -1.3290  17.87$  9.5$  15.84$
|142>   Q  0.6645  6.06$  7.34$  10.65$
|143>   Q  0.6645  7.07$  8.17$  11.17$
|144>   Q  -1.3290  6.74$  7.75$  10.53$
|145>   Q  0.6645  16.83$  5.48$  12.15$
|146>   Q  0.6645  18.23$  5.06$  11.66$
|147>   Q  -1.3290  17.38$  5.07$  11.62$
|148>   Q  0.6645  18.99$  5.06$  8.37$
|149>   Q  0.6645  17.91$  5.32$  9.48$
|150>   Q  -1.3290  18.39$  5.54$  8.81$
|151>   Q  0.6645  5.52$  11.49$  9.46$
|152>   Q  0.6645  6.27$  12.29$  8.42$
|153>   Q  -1.3290  5.59$  12.07$  8.89$
|154>   Q  0.6645  18.33$  9.44$  6.13$
|155>   Q  0.6645  17.54$  8.08$  6.39$
|156>   Q  -1.3290  18.12$  8.59$  6.01$
|157>   Q  0.6645  12.19$  6.78$  20.24$
|158>   Q  0.6645  12.27$  5.26$  20.08$
|159>   Q  -1.3290  12.1$  6.06$  19.82$
|160>   Q  0.6645  3.98$  15.22$  8.04$
|161>   Q  0.6645  2.62$  15.86$  7.93$
|162>   Q  -1.3290  3.17$  15.25$  7.83$
|163>   Q  0.6645  8.29$  18.3$  16.71$
|164>   Q  0.6645  6.93$  18.27$  17.32$
|165>   Q  -1.3290  7.47$  18.26$  16.67$
|166>   Q  0.6645  6.8$  16.14$  20.95$
|167>   Q  0.6645  7.74$  14.92$  21.01$
|168>   Q  -1.3290  7.52$  15.7$  20.8$
|169>   Q  0.6645  14.54$  3.73$  15.86$
|170>   Q  0.6645  14.39$  5.22$  16.29$
|171>   Q  -1.3290  14.55$  4.6$  15.78$
|172>   Q  0.6645  10.77$  18.47$  14.03$
|173>   Q  0.6645  12.23$  18.69$  13.6$
|174>   Q  -1.3290  11.59$  18.5$  14.13$
|175>   Q  0.6645  18.95$  13.88$  10.41$
|176>   Q  0.6645  20.17$  14.85$  10.32$
|177>   Q  -1.3290  19.56$  14.39$  10.71$
|178>   Q  0.6645  16.14$  10.72$  2.1$
|179>   Q  0.6645  15.59$  9.69$  1$
|180>   Q  -1.3290  15.87$  9.95$  1.78$
|181>   Q  0.6645  6.09$  11.15$  2.71$
|182>   Q  0.6645  5.43$  11.51$  3.98$
|183>   Q  -1.3290  5.44$  11.39$  3.16$
|184>   Q  0.6645  12.07$  18.72$  19$
|185>   Q  0.6645  11.14$  17.5$  18.3$
|186>   Q  -1.3290  11.52$  17.99$  18.92$
|187>   Q  0.6645  15.43$  5.47$  14.18$
|188>   Q  0.6645  15.85$  6.98$  13.89$
|189>   Q  -1.3290  15.7$  6.14$  13.7$
|190>   Q  0.6645  6.7$  8.54$  8.62$
|191>   Q  0.6645  5.25$  8.93$  8.13$
|192>   Q  -1.3290  6.11$  8.91$  8.12$
|193>   Q  0.6645  17.34$  12.67$  3.41$
|194>   Q  0.6645  18.74$  13.33$  3.73$
|195>   Q  -1.3290  18.11$  12.77$  3.85$
|196>   Q  0.6645  18.4$  3.97$  3.8$
|197>   Q  0.6645  18.49$  5.42$  4.27$
|198>   Q  -1.3290  18.08$  4.72$  4.04$
|199>   Q  0.6645  7.64$  3.07$  5.31$
|200>   Q  0.6645  8.49$  2.32$  4.29$
|201>   Q  -1.3290  8.26$  2.57$  5.06$
|202>   Q  0.6645  6$  4.72$  3.23$
|203>   Q  0.6645  7.18$  3.79$  3.35$
|204>   Q  -1.3290  6.69$  4.44$  3.56$
|205>   Q  0.6645  14.59$  3.39$  4.05$
|206>   Q  0.6645  14.33$  2.84$  2.54$
|207>   Q  -1.3290  14.44$  2.83$  3.42$
|208>   Q  0.6645  17.05$  19.8$  8.54$
|209>   Q  0.6645  15.79$  19.92$  9.33$
|210>   Q  -1.3290  16.53$  19.58$  9.15$
|211>   Q  0.6645  9.7$  17.03$  12.4$
|212>   Q  0.6645  9.43$  18.49$  12.25$
|213>   Q  -1.3290  9.62$  17.73$  11.94$
|214>   Q  0.6645  16.67$  17.92$  6.78$
|215>   Q  0.6645  15.95$  18.45$  5.52$
|216>   Q  -1.3290  16.31$  17.85$  6$
|217>   Q  0.6645  15.66$  17.51$  15.2$
|218>   Q  0.6645  14.59$  16.98$  14.32$
|219>   Q  -1.3290  15.02$  17.01$  15.04$
|220>   Q  0.6645  10.97$  11.03$  18.26$
|221>   Q  0.6645  10.68$  9.64$  18$
|222>   Q  -1.3290  11$  10.25$  18.43$
|223>   Q  0.6645  10.71$  11.58$  2.47$
|224>   Q  0.6645  10.32$  11.92$  3.83$
|225>   Q  -1.3290  10.21$  11.5$  3.12$
|226>   Q  0.6645  9.21$  8.09$  20.18$
|227>   Q  0.6645  9.85$  9.39$  19.7$
|228>   Q  -1.3290  9.31$  8.93$  20.14$
|229>   Q  0.6645  7.81$  4.25$  9.34$
|230>   Q  0.6645  6.6$  3.3$  9.5$
|231>   Q  -1.3290  7.39$  3.58$  9.68$
|232>   Q  0.6645  21.74$  7.8$  13.4$
|233>   Q  0.6645  21.69$  8.77$  12.16$
|234>   Q  -1.3290  21.57$  8.53$  12.98$
|235>   Q  0.6645  18.73$  11.69$  5.66$
|236>   Q  0.6645  19.34$  11.22$  7.1$
|237>   Q  -1.3290  18.8$  11.21$  6.41$
|238>   Q  0.6645  17.18$  14.59$  1.83$
|239>   Q  0.6645  16.89$  15.37$  3.13$
|240>   Q  -1.3290  16.91$  15.27$  2.28$
|241>   Q  0.6645  6.7$  11.97$  21.54$
|242>   Q  0.6645  6.33$  12.94$  20.29$
|243>   Q  -1.3290  6.68$  12.73$  21.1$
|244>   Q  0.6645  17.17$  7.5$  16.07$
|245>   Q  0.6645  17.41$  6$  15.63$
|246>   Q  -1.3290  17.17$  6.64$  16.14$
|247>   Q  0.6645  12.72$  1.82$  15.85$
|248>   Q  0.6645  13.89$  1.16$  15.31$
|249>   Q  -1.3290  13.51$  1.68$  15.8$
|250>   Q  0.6645  2.11$  18.1$  8.8$
|251>   Q  0.6645  2.86$  18$  7.59$
|252>   Q  -1.3290  2.22$  17.8$  8.02$
|253>   Q  0.6645  8.21$  11.82$  17.7$
|254>   Q  0.6645  8.26$  10.8$  18.75$
|255>   Q  -1.3290  7.93$  11.16$  18.1$
|256>   Q  0.6645  17.41$  3.37$  12.55$
|257>   Q  0.6645  17.48$  2.97$  14.04$
|258>   Q  -1.3290  17.32$  2.84$  13.24$
|259>   Q  0.6645  17.05$  10.73$  17.05$
|260>   Q  0.6645  15.67$  10.69$  17.8$
|261>   Q  -1.3290  16.4$  11.05$  17.52$
|262>   Q  0.6645  17.82$  14.85$  14.31$
|263>   Q  0.6645  16.45$  15.5$  14.35$
|264>   Q  -1.3290  16.96$  14.9$  14.19$
|265>   Q  0.6645  11.64$  2.36$  11.57$
|266>   Q  0.6645  12.95$  2.5$  12.35$
|267>   Q  -1.3290  12.3$  2.79$  11.91$
|268>   Q  0.6645  7.01$  20.08$  15.97$
|269>   Q  0.6645  5.73$  20.83$  16.01$
|270>   Q  -1.3290  6.52$  20.78$  15.85$
|271>   Q  0.6645  13.95$  13.98$  16.67$
|272>   Q  0.6645  12.81$  15.13$  16.64$
|273>   Q  -1.3290  13.31$  14.48$  16.98$
|274>   Q  0.6645  12.08$  20.09$  7.51$
|275>   Q  0.6645  12.04$  19.38$  8.89$
|276>   Q  -1.3290  12.4$  19.82$  8.25$
|277>   Q  0.6645  15.69$  13.32$  8.75$
|278>   Q  0.6645  15.69$  14$  10.04$
|279>   Q  -1.3290  15.59$  13.99$  9.26$
|280>   Q  0.6645  6.43$  17.42$  14.97$
|281>   Q  0.6645  5.89$  17.28$  13.49$
|282>   Q  -1.3290  6.26$  17.05$  14.22$
|283>   Q  0.6645  5.96$  9.6$  10.54$
|284>   Q  0.6645  5.47$  10.08$  11.89$
|285>   Q  -1.3290  5.86$  10.2$  11.16$
|286>   Q  0.6645  2.85$  14.31$  9.76$
|287>   Q  0.6645  1.82$  13.27$  9.42$
|288>   Q  -1.3290  2.09$  13.95$  9.8$
|289>   Q  0.6645  6.47$  12.7$  18.32$
|290>   Q  0.6645  5.06$  12.37$  18.88$
|291>   Q  -1.3290  5.73$  12.86$  18.69$
|292>   Q  0.6645  9.14$  16.4$  17.17$
|293>   Q  0.6645  10.44$  16.39$  16.21$
|294>   Q  -1.3290  9.85$  16.72$  16.76$
|295>   Q  0.6645  0.66$  7.43$  7.86$
|296>   Q  0.6645  1.8$  8.53$  7.73$
|297>   Q  -1.3290  0.98$  8.2$  7.74$
|298>   Q  0.6645  7.77$  0.42$  8.89$
|299>   Q  0.6645  8.24$  1.81$  9.27$
|300>   Q  -1.3290  8.25$  0.97$  9.3$
|301>   Q  0.6645  6.63$  10.22$  16.57$
|302>   Q  0.6645  5.11$  10.27$  16.07$
|303>   Q  -1.3290  5.91$  9.94$  16.19$
|304>   Q  0.6645  10.83$  4.34$  15.8$
|305>   Q  0.6645  9.94$  4.96$  16.88$
|306>   Q  -1.3290  10.39$  4.36$  16.54$
|307>   Q  0.6645  14.48$  17.47$  11.94$
|308>   Q  0.6645  14.17$  16.06$  12.11$
|309>   Q  -1.3290  14.6$  16.72$  12.26$
|310>   Q  0.6645  0.87$  11.43$  12.89$
|311>   Q  0.6645  1.07$  12.45$  14.05$
|312>   Q  -1.3290  0.65$  11.95$  13.5$
|313>   Q  0.6645  11.66$  19.62$  15.95$
|314>   Q  0.6645  11.67$  21.08$  15.81$
|315>   Q  -1.3290  11.8$  20.38$  16.22$
|316>   Q  0.6645  14.47$  17.58$  16.74$
|317>   Q  0.6645  13.66$  17.87$  18.13$
|318>   Q  -1.3290  14.3$  17.9$  17.55$
|319>   Q  0.6645  4.18$  12.11$  7.68$
|320>   Q  0.6645  3.18$  12.75$  6.71$
|321>   Q  -1.3290  3.77$  12.21$  6.94$
|322>   Q  0.6645  5.5$  5.67$  14.23$
|323>   Q  0.6645  4.63$  4.61$  13.67$
|324>   Q  -1.3290  5.22$  5.18$  13.61$
|325>   Q  0.6645  13.25$  20.98$  9.69$
|326>   Q  0.6645  13.6$  22.35$  10.26$
|327>   Q  -1.3290  13.39$  21.54$  10.3$
|328>   Q  0.6645  13.66$  17.74$  4.29$
|329>   Q  0.6645  13.3$  16.83$  5.41$
|330>   Q  -1.3290  13.15$  17.47$  4.93$
|331>   Q  0.6645  18.35$  0.81$  9.38$
|332>   Q  0.6645  17.31$  1.48$  8.36$
|333>   Q  -1.3290  17.84$  0.87$  8.66$
|334>   Q  0.6645  15.78$  13.65$  15.4$
|335>   Q  0.6645  15.82$  12.4$  16.31$
|336>   Q  -1.3290  15.46$  12.97$  15.78$
|337>   Q  0.6645  20.77$  10.68$  14.77$
|338>   Q  0.6645  20.6$  10.98$  16.25$
|339>   Q  -1.3290  20.42$  10.56$  15.53$
|340>   Q  0.6645  4.37$  16.08$  14.83$
|341>   Q  0.6645  3.08$  16.58$  15.69$
|342>   Q  -1.3290  3.72$  16$  15.39$
|343>   Q  0.6645  19.82$  8.6$  12.67$
|344>   Q  0.6645  18.61$  9.58$  12.29$
|345>   Q  -1.3290  19$  8.84$  12.48$
|346>   Q  0.6645  4.37$  18.64$  12.3$
|347>   Q  0.6645  4.24$  17.29$  11.72$
|348>   Q  -1.3290  4.68$  17.9$  12.05$
|349>   Q  0.6645  11.84$  4.18$  2.21$
|350>   Q  0.6645  11.73$  2.73$  2.83$
|351>   Q  -1.3290  11.46$  3.51$  2.59$
|352>   Q  0.6645  15.08$  5.78$  7.99$
|353>   Q  0.6645  14.27$  5.05$  9.12$
|354>   Q  -1.3290  14.68$  5.13$  8.38$
|355>   Q  0.6645  18.34$  11.52$  11.28$
|356>   Q  0.6645  19.64$  11.38$  10.19$
|357>   Q  -1.3290  18.8$  11.4$  10.48$
|358>   Q  0.6645  16.42$  13.26$  6.66$
|359>   Q  0.6645  16.62$  14.01$  5.31$
|360>   Q  -1.3290  16.22$  13.59$  5.92$
|361>   Q  0.6645  3.74$  6.44$  10.75$
|362>   Q  0.6645  4.67$  6.1$  11.96$
|363>   Q  -1.3290  4.48$  6.43$  11.2$
|364>   Q  0.6645  2.27$  14.56$  6.1$
|365>   Q  0.6645  1.68$  14.18$  4.67$
|366>   Q  -1.3290  2.1$  14.01$  5.42$
|367>   Q  0.6645  10.04$  1.31$  15.22$
|368>   Q  0.6645  10.72$  1.42$  16.59$
|369>   Q  -1.3290  10.72$  1.29$  15.75$
|370>   Q  0.6645  10.91$  8.01$  2.81$
|371>   Q  0.6645  10.97$  8.15$  1.28$
|372>   Q  -1.3290  10.78$  7.75$  2.01$
|373>   Q  0.6645  16.55$  16.81$  12$
|374>   Q  0.6645  17.6$  16.38$  10.88$
|375>   Q  -1.3290  17.3$  16.8$  11.56$
|376>   Q  0.6645  7.07$  14.15$  1.47$
|377>   Q  0.6645  8.58$  14.68$  1.52$
|378>   Q  -1.3290  7.78$  14.48$  1.84$
|379>   Q  0.6645  15.04$  20.51$  13.8$
|380>   Q  0.6645  14.63$  19.93$  12.36$
|381>   Q  -1.3290  15.07$  20.41$  12.94$
|382>   Q  0.6645  10.16$  0.4$  10.46$
|383>   Q  0.6645  11.59$  0.07$  10.94$
|384>   Q  -1.3290  10.78$  0.32$  11.02$
|385>   Q  0.6645  21.31$  15.57$  14.22$
|386>   Q  0.6645  22.6$  14.96$  14.49$
|387>   Q  -1.3290  21.82$  15.12$  14.67$
|388>   Q  0.6645  16.35$  12.58$  12.12$
|389>   Q  0.6645  16.23$  14.03$  12.57$
|390>   Q  -1.3290  16.13$  13.37$  12.06$
|391>   Q  0.6645  2.48$  13.81$  15.89$
|392>   Q  0.6645  1.21$  12.91$  16.04$
|393>   Q  -1.3290  1.93$  13.22$  15.68$
|394>   Q  0.6645  5.65$  12.49$  5.94$
|395>   Q  0.6645  6.7$  13.14$  4.96$
|396>   Q  -1.3290  6.34$  12.51$  5.44$
|397>   Q  0.6645  4.55$  13.48$  12.05$
|398>   Q  0.6645  5.25$  12.82$  13.27$
|399>   Q  -1.3290  4.61$  13.03$  12.8$
|400>   Q  0.6645  12.69$  4.57$  14.48$
|401>   Q  0.6645  11.65$  3.79$  13.63$
|402>   Q  -1.3290  11.96$  4.26$  14.26$
|403>   Q  0.6645  0.28$  16.69$  10.5$
|404>   Q  0.6645  0.69$  15.36$  9.9$
|405>   Q  -1.3290  0.14$  15.96$  10.13$
|406>   Q  0.6645  8.7$  12.98$  20.51$
|407>   Q  0.6645  9.96$  13.29$  19.62$
|408>   Q  -1.3290  9.27$  13.45$  20.1$
|409>   Q  0.6645  3.7$  5.68$  7.33$
|410>   Q  0.6645  3.17$  6.03$  5.88$
|411>   Q  -1.3290  3.14$  5.69$  6.67$
|412>   Q  0.6645  11.82$  13.32$  2.74$
|413>   Q  0.6645  11.03$  13.78$  1.54$
|414>   Q  -1.3290  11.6$  13.31$  1.94$
|415>   Q  0.6645  3.94$  10$  4.39$
|416>   Q  0.6645  2.45$  10.07$  4.55$
|417>   Q  -1.3290  3.21$  9.71$  4.62$
|418>   Q  0.6645  8.16$  18.24$  6.4$
|419>   Q  0.6645  7.66$  16.83$  6.95$
|420>   Q  -1.3290  7.63$  17.57$  6.5$
|421>   Q  0.6645  12.68$  7.84$  14.28$
|422>   Q  0.6645  13.22$  7.89$  15.77$
|423>   Q  -1.3290  12.7$  8.12$  15.1$
|424>   Q  0.6645  14.46$  12.9$  5.04$
|425>   Q  0.6645  13.8$  11.63$  4.35$
|426>   Q  -1.3290  13.84$  12.44$  4.58$
|427>   Q  0.6645  19.54$  13.77$  12.56$
|428>   Q  0.6645  20.39$  13.53$  13.83$
|429>   Q  -1.3290  19.67$  13.55$  13.39$
|430>   Q  0.6645  2.79$  11.68$  15.47$
|431>   Q  0.6645  2.61$  10.26$  15.61$
|432>   Q  -1.3290  3.06$  10.94$  15.61$
|433>   Q  0.6645  12.08$  19.12$  5.38$
|434>   Q  0.6645  12.06$  20.59$  5.2$
|435>   Q  -1.3290  11.78$  19.9$  5.56$
|436>   Q  0.6645  5.44$  4.36$  7.5$
|437>   Q  0.6645  6.3$  5.56$  8$
|438>   Q  -1.3290  5.61$  5.09$  7.92$
|439>   Q  0.6645  10.51$  15.89$  0.91$
|440>   Q  0.6645  9.81$  15.04$  -0.24$
|441>   Q  -1.3290  10.03$  15.29$  0.56$
|442>   Q  0.6645  17.46$  1.35$  4.95$
|443>   Q  0.6645  16.95$  2.04$  6.35$
|444>   Q  -1.3290  17.5$  1.67$  5.77$
|445>   Q  0.6645  8.49$  5.14$  7.05$
|446>   Q  0.6645  8.77$  6.2$  8.24$
|447>   Q  -1.3290  8.4$  5.55$  7.84$
|448>   Q  0.6645  14.61$  9.78$  3.21$
|449>   Q  0.6645  13.22$  9.5$  3.88$
|450>   Q  -1.3290  13.99$  9.87$  3.82$
|451>   Q  0.6645  4.47$  8.33$  18.91$
|452>   Q  0.6645  5.23$  8.54$  17.58$
|453>   Q  -1.3290  4.72$  8.14$  18.13$
|454>   Q  0.6645  1.6$  5.37$  11.37$
|455>   Q  0.6645  1.7$  6.8$  10.94$
|456>   Q  -1.3290  1.76$  5.95$  10.82$
|457>   Q  0.6645  8.62$  21.8$  13.18$
|458>   Q  0.6645  10.19$  21.72$  13.17$
|459>   Q  -1.3290  9.41$  21.65$  13.5$
|460>   Q  0.6645  9.23$  3.4$  15.43$
|461>   Q  0.6645  8.69$  3.28$  13.98$
|462>   Q  -1.3290  8.82$  3.01$  14.79$
|463>   Q  0.6645  12.14$  16.51$  14.95$
|464>   Q  0.6645  12.22$  14.94$  14.66$
|465>   Q  -1.3290  12.12$  15.66$  15.15$
|466>   Q  0.6645  8.09$  17.45$  4.49$
|467>   Q  0.6645  7.66$  17.44$  3.06$
|468>   Q  -1.3290  8.23$  17.37$  3.67$
|469>   Q  0.6645  5.87$  14.7$  10.63$
|470>   Q  0.6645  5.24$  13.33$  10.14$
|471>   Q  -1.3290  5.23$  14.14$  10.44$
|472>   Q  0.6645  20.9$  12.7$  10.55$
|473>   Q  0.6645  21.44$  12.1$  11.89$
|474>   Q  -1.3290  21.25$  12.11$  11.05$
|475>   Q  0.6645  8.09$  6.9$  5.33$
|476>   Q  0.6645  7.64$  5.57$  4.79$
|477>   Q  -1.3290  8.2$  6.12$  5.08$
|478>   Q  0.6645  12.51$  18.3$  11.21$
|479>   Q  0.6645  12.99$  19.77$  11.4$
|480>   Q  -1.3290  12.93$  18.93$  11.58$
|481>   Q  0.6645  2.82$  14.34$  12.75$
|482>   Q  0.6645  1.76$  14.74$  11.79$
|483>   Q  -1.3290  2.13$  14.73$  12.55$
|484>   Q  0.6645  8.53$  20.63$  6.22$
|485>   Q  0.6645  9.89$  19.98$  5.82$
|486>   Q  -1.3290  9.02$  20.04$  5.89$
|487>   Q  0.6645  9.68$  19.3$  18.55$
|488>   Q  0.6645  10.29$  20.06$  17.5$
|489>   Q  -1.3290  9.66$  19.84$  17.93$
|490>   Q  0.6645  21.48$  10.09$  7.91$
|491>   Q  0.6645  20.87$  9.37$  8.85$
|492>   Q  -1.3290  20.93$  10.03$  8.49$
|493>   Q  0.6645  18.65$  15.56$  4.69$
|494>   Q  0.6645  17.25$  16.22$  5.27$
|495>   Q  -1.3290  17.8$  15.65$  4.84$
|496>   Q  0.6645  14.81$  12.53$  2.71$
|497>   Q  0.6645  15.47$  12.71$  1.36$
|498>   Q  -1.3290  15.44$  12.48$  2.17$
|499>   Q  0.6645  5.4$  14.95$  18.6$
|500>   Q  0.6645  4.91$  15.7$  17.26$
|501>   Q  -1.3290  5.21$  15.6$  18.08$
|502>   Q  0.6645  8.99$  7.14$  2.1$
|503>   Q  0.6645  8.09$  6.74$  3.11$
|504>   Q  -1.3290  8.25$  6.9$  2.34$
|505>   Q  0.6645  14.77$  15.82$  19.89$
|506>   Q  0.6645  14.61$  14.9$  18.61$
|507>   Q  -1.3290  14.96$  15.21$  19.33$
|508>   Q  0.6645  11.63$  3.61$  17.79$
|509>   Q  0.6645  11.04$  3.11$  19.04$
|510>   Q  -1.3290  11.67$  3.2$  18.52$
|511>   Q  0.6645  3.1$  10.04$  8.72$
|512>   Q  0.6645  3.49$  9.98$  7.24$
|513>   Q  -1.3290  3.37$  9.64$  8.02$
|514>   Q  0.6645  10.59$  17.65$  10.25$
|515>   Q  0.6645  11.65$  16.72$  9.58$
|516>   Q  -1.3290  11.34$  17.47$  9.85$
|517>   Q  0.6645  7.48$  15.75$  5.08$
|518>   Q  0.6645  7.56$  14.94$  3.92$
|519>   Q  -1.3290  7.27$  15.1$  4.66$
|520>   Q  0.6645  4.19$  8.72$  13.74$
|521>   Q  0.6645  4.49$  10.19$  14.21$
|522>   Q  -1.3290  4.6$  9.48$  13.74$
|523>   Q  0.6645  11.33$  2.69$  8.21$
|524>   Q  0.6645  10.24$  1.6$  8.39$
|525>   Q  -1.3290  10.99$  1.98$  8.53$
|526>   Q  0.6645  13.08$  10.2$  18.66$
|527>   Q  0.6645  13.91$  9.07$  18.49$
|528>   Q  -1.3290  13.83$  9.86$  18.58$
|529>   Q  0.6645  18.56$  3.36$  16.08$
|530>   Q  0.6645  19.23$  4.25$  15.03$
|531>   Q  -1.3290  18.6$  3.96$  15.48$
|532>   Q  0.6645  20.39$  5.66$  10.84$
|533>   Q  0.6645  20.72$  5.6$  12.29$
|534>   Q  -1.3290  20.35$  5.33$  11.59$
|535>   Q  0.6645  15.38$  5.48$  4.47$
|536>   Q  0.6645  14.9$  6.85$  4.34$
|537>   Q  -1.3290  15.01$  6.11$  4.08$
|538>   Q  0.6645  13.05$  14.69$  1.11$
|539>   Q  0.6645  14.38$  15$  0.42$
|540>   Q  -1.3290  13.74$  15.17$  0.94$
|541>   Q  0.6645  16.71$  15.82$  9$
|542>   Q  0.6645  16.68$  17.41$  9.15$
|543>   Q  -1.3290  16.96$  16.63$  8.88$
|544>   Q  0.6645  12.61$  4.48$  10.55$
|545>   Q  0.6645  11.95$  5.19$  9.52$
|546>   Q  -1.3290  12.48$  5.15$  10.13$
|547>   Q  0.6645  21.16$  12.88$  7.57$
|548>   Q  0.6645  20.11$  13.86$  7.52$
|549>   Q  -1.3290  20.65$  13.42$  7.9$
|550>   Q  0.6645  16.8$  6.42$  18.13$
|551>   Q  0.6645  17.34$  6.69$  19.53$
|552>   Q  -1.3290  16.82$  6.33$  18.98$
|553>   Q  0.6645  19.55$  7.21$  9.34$
|554>   Q  0.6645  19.66$  8.21$  10.53$
|555>   Q  -1.3290  19.94$  7.67$  9.93$
|556>   Q  0.6645  11.4$  16.64$  4.29$
|557>   Q  0.6645  10.1$  16.13$  3.76$
|558>   Q  -1.3290  10.92$  16.09$  3.88$
|559>   Q  0.6645  9.01$  19.89$  13.99$
|560>   Q  0.6645  8.18$  18.58$  14.36$
|561>   Q  -1.3290  8.83$  19.03$  14.05$
|562>   Q  0.6645  1.19$  8.71$  9.85$
|563>   Q  0.6645  1.74$  9.64$  11.09$
|564>   Q  -1.3290  1.42$  8.93$  10.66$
|565>   Q  0.6645  18.55$  11.78$  13.42$
|566>   Q  0.6645  17.38$  11.06$  13.83$
|567>   Q  -1.3290  17.87$  11.34$  13.26$
|568>   Q  0.6645  14.87$  16.19$  6.47$
|569>   Q  0.6645  14.72$  14.73$  6.01$
|570>   Q  -1.3290  14.44$  15.51$  6.24$
|571>   Q  0.6645  6.46$  3.99$  12.99$
|572>   Q  0.6645  7.27$  3.79$  11.7$
|573>   Q  -1.3290  6.95$  3.58$  12.45$
|574>   Q  0.6645  12.21$  6.27$  1.63$
|575>   Q  0.6645  13.46$  5.81$  2.56$
|576>   Q  -1.3290  12.89$  5.77$  1.91$
|577>   Q  0.6645  10.44$  1.52$  4.88$
|578>   Q  0.6645  11.65$  0.74$  4.38$
|579>   Q  -1.3290  10.84$  0.93$  4.43$
|580>   Q  0.6645  3.54$  3.39$  9.81$
|581>   Q  0.6645  4.68$  4.34$  10.3$
|582>   Q  -1.3290  4.26$  3.6$  10.2$
|583>   Q  0.6645  10.72$  5.2$  12.97$
|584>   Q  0.6645  9.93$  5.1$  11.65$
|585>   Q  -1.3290  10.08$  5.36$  12.43$
|586>   Q  0.6645  6.71$  8.72$  6.17$
|587>   Q  0.6645  7.49$  9.1$  4.76$
|588>   Q  -1.3290  7.3$  8.68$  5.52$
|589>   Q  0.6645  13.33$  7.02$  18.13$
|590>   Q  0.6645  14.87$  6.94$  18.28$
|591>   Q  -1.3290  14.13$  7.21$  17.93$
|592>   Q  0.6645  7.37$  9$  2.59$
|593>   Q  0.6645  8.2$  10.17$  3.02$
|594>   Q  -1.3290  7.57$  9.64$  3.07$
|595>   Q  0.6645  3.06$  7.67$  4.71$
|596>   Q  0.6645  3.64$  6.53$  3.85$
|597>   Q  -1.3290  3.08$  6.89$  4.35$
|598>   Q  0.6645  3.4$  6.52$  14.24$
|599>   Q  0.6645  2.39$  7.66$  14.77$
|600>   Q  -1.3290  2.94$  7.25$  14.24$
|601>   Q  0.6645  6.94$  6.66$  15.94$
|602>   Q  0.6645  6.24$  7.95$  15.21$
|603>   Q  -1.3290  6.45$  7.11$  15.38$
|604>   Q  0.6645  4.64$  19.33$  6.62$
|605>   Q  0.6645  5.37$  18.02$  6.59$
|606>   Q  -1.3290  4.69$  18.48$  6.58$
|607>   Q  0.6645  8.08$  12.82$  15.31$
|608>   Q  0.6645  7.92$  13.81$  16.38$
|609>   Q  -1.3290  8.35$  13.24$  15.99$
|610>   Q  0.6645  0.78$  11.12$  9.44$
|611>   Q  0.6645  1.4$  11.52$  8.11$
|612>   Q  -1.3290  1.39$  11.39$  8.92$
|613>   Q  0.6645  20.62$  6.89$  4.47$
|614>   Q  0.6645  19.28$  7.45$  4.86$
|615>   Q  -1.3290  19.79$  6.91$  4.42$
|616>   Q  0.6645  18.83$  6.14$  17.22$
|617>   Q  0.6645  19.5$  7.2$  17.98$
|618>   Q  -1.3290  19.43$  6.42$  17.72$
|619>   Q  0.6645  8.97$  5.64$  20.55$
|620>   Q  0.6645  10.1$  5.86$  19.49$
|621>   Q  -1.3290  9.37$  6.06$  19.91$
|622>   Q  0.6645  7.04$  15.77$  17.86$
|623>   Q  0.6645  8.16$  15$  18.56$
|624>   Q  -1.3290  7.77$  15.39$  17.9$
|625>   Q  0.6645  2.21$  11.82$  11.14$
|626>   Q  0.6645  3.09$  11.63$  12.33$
|627>   Q  -1.3290  2.59$  11.36$  11.69$
|628>   Q  0.6645  11.6$  13.39$  17.37$
|629>   Q  0.6645  10.06$  13.15$  17.24$
|630>   Q  -1.3290  10.82$  13.01$  17.57$
|631>   Q  0.6645  15.67$  3.83$  6.32$
|632>   Q  0.6645  16.51$  3.9$  5.03$
|633>   Q  -1.3290  15.79$  3.97$  5.51$
|634>   Q  0.6645  5.49$  17.71$  18.78$
|635>   Q  0.6645  6.25$  18.7$  19.79$
|636>   Q  -1.3290  5.92$  18.41$  19.03$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.140000    9.710000    9.790000
  H     12.320000   10.340000    8.880000
  H     11.570000    8.890000    9.430000
  C     11.410000   10.560000   10.680000
  H     11.270000   10.060000   11.690000
  H     12.050000   11.370000   10.920000
  C     10.080000   11.150000   10.200000
  H      9.300000   10.430000   10.270000
  H     10.210000   11.350000    9.090000
  C      9.500000   12.330000   10.990000
  H      8.450000   12.320000   10.650000
  H     10.010000   13.320000   10.800000
  O      9.400000   12.110000   12.410000
  H     10.060000   12.670000   12.910000
  O     13.340000    9.200000   10.520000
  H     13.090000    8.460000   11.100000
  O     14.820000   10.340000   12.460000
  H     14.190000   10.070000   11.730000
  H     14.320000   11.060000   12.880000
  O      8.740000    9.990000   14.470000
  H      9.280000   10.510000   13.870000
  H      8.450000    9.100000   14.070000
  O     15.580000    9.570000    8.910000
  H     16.300000   10.170000    9.130000
  H     14.940000    9.430000    9.640000
  O     11.830000    7.820000    6.670000
  H     12.680000    8.290000    6.830000
  H     12.120000    7.030000    6.220000
  O     10.020000   13.720000    7.270000
  H      9.380000   13.030000    7.430000
  H     10.370000   13.420000    6.410000
  O     11.370000   13.830000   13.390000
  H     11.710000   14.040000   12.500000
  H     11.800000   12.940000   13.470000
  O     11.070000    5.420000    4.790000
  H     10.150000    5.350000    4.650000
  H     11.510000    4.910000    4.070000
  O      9.150000    8.510000    7.650000
  H      8.610000    8.390000    6.890000
  H      9.960000    8.150000    7.300000
  O      7.720000   15.240000   10.890000
  H      7.700000   16.180000   10.690000
  H      8.240000   15.280000   11.730000
  O     13.060000    7.000000   12.590000
  H     12.520000    6.560000   11.930000
  H     13.820000    6.400000   12.800000
  O     16.330000    7.230000    7.340000
  H     17.060000    6.730000    7.680000
  H     16.150000    8.060000    7.900000
  O      8.280000   15.560000    7.970000
  H      9.140000   15.140000    7.780000
  H      7.930000   15.290000    8.870000
  O     11.050000   13.090000    4.930000
  H     11.980000   12.740000    4.910000
  H     11.180000   14.040000    4.600000
  O     11.800000    4.550000    7.540000
  H     12.750000    4.480000    7.810000
  H     11.630000    4.620000    6.570000
  O      8.200000   11.670000    7.650000
  H      8.230000   10.680000    7.740000
  H      7.790000   11.910000    6.780000
  O     11.590000    8.970000    3.970000
  H     11.160000    9.860000    3.820000
  H     11.600000    8.750000    4.890000
  O      6.980000   12.160000   14.060000
  H      7.540000   12.110000   13.250000
  H      6.880000   11.210000   14.230000
  O     13.300000   11.570000   14.530000
  H     14.010000   11.920000   15.080000
  H     13.120000   10.640000   14.780000
  O     16.380000    8.740000   13.780000
  H     17.120000    8.480000   13.240000
  H     15.690000    9.220000   13.330000
  O      8.910000   15.680000   13.270000
  H      9.270000   15.130000   13.920000
  H      8.040000   16.120000   13.570000
  O     12.930000   14.190000   11.180000
  H     13.790000   13.700000   11.110000
  H     12.750000   14.300000   10.230000
  O     12.390000   14.980000    8.510000
  H     13.230000   15.130000    8.030000
  H     11.790000   14.620000    7.930000
  O      8.250000    7.580000   13.160000
  H      7.580000    7.230000   13.790000
  H      8.770000    6.840000   12.930000
  O     13.540000    9.890000    6.920000
  H     14.460000    9.940000    7.250000
  H     13.640000    9.880000    5.970000
  O     17.130000   12.260000    8.170000
  H     17.610000   11.740000    7.500000
  H     17.610000   11.900000    8.890000
  O     10.200000    8.740000   16.570000
  H     11.030000    8.660000   16.120000
  H      9.600000    9.220000   15.990000
  Q     12.730000    1.000000    8.030000
  Q     13.810000    0.590000    7.050000
  Q     13.530000    0.890000    7.780000
  Q      8.980000    7.180000   17.080000
  Q      8.590000    6.110000   18.060000
  Q      8.630000    6.460000   17.280000
  Q     15.610000    3.110000    8.310000
  Q     15.060000    1.860000    7.900000
  Q     15.630000    2.430000    7.890000
  Q      6.240000    2.000000    7.160000
  Q      5.480000    2.510000    5.960000
  Q      5.880000    2.600000    6.720000
  Q     14.820000    0.550000   12.710000
  Q     15.210000    1.900000   12.640000
  Q     14.640000    1.340000   12.770000
  Q      5.110000   14.810000    4.260000
  Q      3.620000   14.510000    4.390000
  Q      4.340000   14.720000    3.970000
  Q     17.350000    9.320000   15.230000
  Q     18.620000    9.790000   15.740000
  Q     17.870000    9.500000   15.840000
  Q      6.060000    7.340000   10.650000
  Q      7.070000    8.170000   11.170000
  Q      6.740000    7.750000   10.530000
  Q     16.830000    5.480000   12.150000
  Q     18.230000    5.060000   11.660000
  Q     17.380000    5.070000   11.620000
  Q     18.990000    5.060000    8.370000
  Q     17.910000    5.320000    9.480000
  Q     18.390000    5.540000    8.810000
  Q      5.520000   11.490000    9.460000
  Q      6.270000   12.290000    8.420000
  Q      5.590000   12.070000    8.890000
  Q     18.330000    9.440000    6.130000
  Q     17.540000    8.080000    6.390000
  Q     18.120000    8.590000    6.010000
  Q     12.190000    6.780000   20.240000
  Q     12.270000    5.260000   20.080000
  Q     12.100000    6.060000   19.820000
  Q      3.980000   15.220000    8.040000
  Q      2.620000   15.860000    7.930000
  Q      3.170000   15.250000    7.830000
  Q      8.290000   18.300000   16.710000
  Q      6.930000   18.270000   17.320000
  Q      7.470000   18.260000   16.670000
  Q      6.800000   16.140000   20.950000
  Q      7.740000   14.920000   21.010000
  Q      7.520000   15.700000   20.800000
  Q     14.540000    3.730000   15.860000
  Q     14.390000    5.220000   16.290000
  Q     14.550000    4.600000   15.780000
  Q     10.770000   18.470000   14.030000
  Q     12.230000   18.690000   13.600000
  Q     11.590000   18.500000   14.130000
  Q     18.950000   13.880000   10.410000
  Q     20.170000   14.850000   10.320000
  Q     19.560000   14.390000   10.710000
  Q     16.140000   10.720000    2.100000
  Q     15.590000    9.690000    1.000000
  Q     15.870000    9.950000    1.780000
  Q      6.090000   11.150000    2.710000
  Q      5.430000   11.510000    3.980000
  Q      5.440000   11.390000    3.160000
  Q     12.070000   18.720000   19.000000
  Q     11.140000   17.500000   18.300000
  Q     11.520000   17.990000   18.920000
  Q     15.430000    5.470000   14.180000
  Q     15.850000    6.980000   13.890000
  Q     15.700000    6.140000   13.700000
  Q      6.700000    8.540000    8.620000
  Q      5.250000    8.930000    8.130000
  Q      6.110000    8.910000    8.120000
  Q     17.340000   12.670000    3.410000
  Q     18.740000   13.330000    3.730000
  Q     18.110000   12.770000    3.850000
  Q     18.400000    3.970000    3.800000
  Q     18.490000    5.420000    4.270000
  Q     18.080000    4.720000    4.040000
  Q      7.640000    3.070000    5.310000
  Q      8.490000    2.320000    4.290000
  Q      8.260000    2.570000    5.060000
  Q      6.000000    4.720000    3.230000
  Q      7.180000    3.790000    3.350000
  Q      6.690000    4.440000    3.560000
  Q     14.590000    3.390000    4.050000
  Q     14.330000    2.840000    2.540000
  Q     14.440000    2.830000    3.420000
  Q     17.050000   19.800000    8.540000
  Q     15.790000   19.920000    9.330000
  Q     16.530000   19.580000    9.150000
  Q      9.700000   17.030000   12.400000
  Q      9.430000   18.490000   12.250000
  Q      9.620000   17.730000   11.940000
  Q     16.670000   17.920000    6.780000
  Q     15.950000   18.450000    5.520000
  Q     16.310000   17.850000    6.000000
  Q     15.660000   17.510000   15.200000
  Q     14.590000   16.980000   14.320000
  Q     15.020000   17.010000   15.040000
  Q     10.970000   11.030000   18.260000
  Q     10.680000    9.640000   18.000000
  Q     11.000000   10.250000   18.430000
  Q     10.710000   11.580000    2.470000
  Q     10.320000   11.920000    3.830000
  Q     10.210000   11.500000    3.120000
  Q      9.210000    8.090000   20.180000
  Q      9.850000    9.390000   19.700000
  Q      9.310000    8.930000   20.140000
  Q      7.810000    4.250000    9.340000
  Q      6.600000    3.300000    9.500000
  Q      7.390000    3.580000    9.680000
  Q     21.740000    7.800000   13.400000
  Q     21.690000    8.770000   12.160000
  Q     21.570000    8.530000   12.980000
  Q     18.730000   11.690000    5.660000
  Q     19.340000   11.220000    7.100000
  Q     18.800000   11.210000    6.410000
  Q     17.180000   14.590000    1.830000
  Q     16.890000   15.370000    3.130000
  Q     16.910000   15.270000    2.280000
  Q      6.700000   11.970000   21.540000
  Q      6.330000   12.940000   20.290000
  Q      6.680000   12.730000   21.100000
  Q     17.170000    7.500000   16.070000
  Q     17.410000    6.000000   15.630000
  Q     17.170000    6.640000   16.140000
  Q     12.720000    1.820000   15.850000
  Q     13.890000    1.160000   15.310000
  Q     13.510000    1.680000   15.800000
  Q      2.110000   18.100000    8.800000
  Q      2.860000   18.000000    7.590000
  Q      2.220000   17.800000    8.020000
  Q      8.210000   11.820000   17.700000
  Q      8.260000   10.800000   18.750000
  Q      7.930000   11.160000   18.100000
  Q     17.410000    3.370000   12.550000
  Q     17.480000    2.970000   14.040000
  Q     17.320000    2.840000   13.240000
  Q     17.050000   10.730000   17.050000
  Q     15.670000   10.690000   17.800000
  Q     16.400000   11.050000   17.520000
  Q     17.820000   14.850000   14.310000
  Q     16.450000   15.500000   14.350000
  Q     16.960000   14.900000   14.190000
  Q     11.640000    2.360000   11.570000
  Q     12.950000    2.500000   12.350000
  Q     12.300000    2.790000   11.910000
  Q      7.010000   20.080000   15.970000
  Q      5.730000   20.830000   16.010000
  Q      6.520000   20.780000   15.850000
  Q     13.950000   13.980000   16.670000
  Q     12.810000   15.130000   16.640000
  Q     13.310000   14.480000   16.980000
  Q     12.080000   20.090000    7.510000
  Q     12.040000   19.380000    8.890000
  Q     12.400000   19.820000    8.250000
  Q     15.690000   13.320000    8.750000
  Q     15.690000   14.000000   10.040000
  Q     15.590000   13.990000    9.260000
  Q      6.430000   17.420000   14.970000
  Q      5.890000   17.280000   13.490000
  Q      6.260000   17.050000   14.220000
  Q      5.960000    9.600000   10.540000
  Q      5.470000   10.080000   11.890000
  Q      5.860000   10.200000   11.160000
  Q      2.850000   14.310000    9.760000
  Q      1.820000   13.270000    9.420000
  Q      2.090000   13.950000    9.800000
  Q      6.470000   12.700000   18.320000
  Q      5.060000   12.370000   18.880000
  Q      5.730000   12.860000   18.690000
  Q      9.140000   16.400000   17.170000
  Q     10.440000   16.390000   16.210000
  Q      9.850000   16.720000   16.760000
  Q      0.660000    7.430000    7.860000
  Q      1.800000    8.530000    7.730000
  Q      0.980000    8.200000    7.740000
  Q      7.770000    0.420000    8.890000
  Q      8.240000    1.810000    9.270000
  Q      8.250000    0.970000    9.300000
  Q      6.630000   10.220000   16.570000
  Q      5.110000   10.270000   16.070000
  Q      5.910000    9.940000   16.190000
  Q     10.830000    4.340000   15.800000
  Q      9.940000    4.960000   16.880000
  Q     10.390000    4.360000   16.540000
  Q     14.480000   17.470000   11.940000
  Q     14.170000   16.060000   12.110000
  Q     14.600000   16.720000   12.260000
  Q      0.870000   11.430000   12.890000
  Q      1.070000   12.450000   14.050000
  Q      0.650000   11.950000   13.500000
  Q     11.660000   19.620000   15.950000
  Q     11.670000   21.080000   15.810000
  Q     11.800000   20.380000   16.220000
  Q     14.470000   17.580000   16.740000
  Q     13.660000   17.870000   18.130000
  Q     14.300000   17.900000   17.550000
  Q      4.180000   12.110000    7.680000
  Q      3.180000   12.750000    6.710000
  Q      3.770000   12.210000    6.940000
  Q      5.500000    5.670000   14.230000
  Q      4.630000    4.610000   13.670000
  Q      5.220000    5.180000   13.610000
  Q     13.250000   20.980000    9.690000
  Q     13.600000   22.350000   10.260000
  Q     13.390000   21.540000   10.300000
  Q     13.660000   17.740000    4.290000
  Q     13.300000   16.830000    5.410000
  Q     13.150000   17.470000    4.930000
  Q     18.350000    0.810000    9.380000
  Q     17.310000    1.480000    8.360000
  Q     17.840000    0.870000    8.660000
  Q     15.780000   13.650000   15.400000
  Q     15.820000   12.400000   16.310000
  Q     15.460000   12.970000   15.780000
  Q     20.770000   10.680000   14.770000
  Q     20.600000   10.980000   16.250000
  Q     20.420000   10.560000   15.530000
  Q      4.370000   16.080000   14.830000
  Q      3.080000   16.580000   15.690000
  Q      3.720000   16.000000   15.390000
  Q     19.820000    8.600000   12.670000
  Q     18.610000    9.580000   12.290000
  Q     19.000000    8.840000   12.480000
  Q      4.370000   18.640000   12.300000
  Q      4.240000   17.290000   11.720000
  Q      4.680000   17.900000   12.050000
  Q     11.840000    4.180000    2.210000
  Q     11.730000    2.730000    2.830000
  Q     11.460000    3.510000    2.590000
  Q     15.080000    5.780000    7.990000
  Q     14.270000    5.050000    9.120000
  Q     14.680000    5.130000    8.380000
  Q     18.340000   11.520000   11.280000
  Q     19.640000   11.380000   10.190000
  Q     18.800000   11.400000   10.480000
  Q     16.420000   13.260000    6.660000
  Q     16.620000   14.010000    5.310000
  Q     16.220000   13.590000    5.920000
  Q      3.740000    6.440000   10.750000
  Q      4.670000    6.100000   11.960000
  Q      4.480000    6.430000   11.200000
  Q      2.270000   14.560000    6.100000
  Q      1.680000   14.180000    4.670000
  Q      2.100000   14.010000    5.420000
  Q     10.040000    1.310000   15.220000
  Q     10.720000    1.420000   16.590000
  Q     10.720000    1.290000   15.750000
  Q     10.910000    8.010000    2.810000
  Q     10.970000    8.150000    1.280000
  Q     10.780000    7.750000    2.010000
  Q     16.550000   16.810000   12.000000
  Q     17.600000   16.380000   10.880000
  Q     17.300000   16.800000   11.560000
  Q      7.070000   14.150000    1.470000
  Q      8.580000   14.680000    1.520000
  Q      7.780000   14.480000    1.840000
  Q     15.040000   20.510000   13.800000
  Q     14.630000   19.930000   12.360000
  Q     15.070000   20.410000   12.940000
  Q     10.160000    0.400000   10.460000
  Q     11.590000    0.070000   10.940000
  Q     10.780000    0.320000   11.020000
  Q     21.310000   15.570000   14.220000
  Q     22.600000   14.960000   14.490000
  Q     21.820000   15.120000   14.670000
  Q     16.350000   12.580000   12.120000
  Q     16.230000   14.030000   12.570000
  Q     16.130000   13.370000   12.060000
  Q      2.480000   13.810000   15.890000
  Q      1.210000   12.910000   16.040000
  Q      1.930000   13.220000   15.680000
  Q      5.650000   12.490000    5.940000
  Q      6.700000   13.140000    4.960000
  Q      6.340000   12.510000    5.440000
  Q      4.550000   13.480000   12.050000
  Q      5.250000   12.820000   13.270000
  Q      4.610000   13.030000   12.800000
  Q     12.690000    4.570000   14.480000
  Q     11.650000    3.790000   13.630000
  Q     11.960000    4.260000   14.260000
  Q      0.280000   16.690000   10.500000
  Q      0.690000   15.360000    9.900000
  Q      0.140000   15.960000   10.130000
  Q      8.700000   12.980000   20.510000
  Q      9.960000   13.290000   19.620000
  Q      9.270000   13.450000   20.100000
  Q      3.700000    5.680000    7.330000
  Q      3.170000    6.030000    5.880000
  Q      3.140000    5.690000    6.670000
  Q     11.820000   13.320000    2.740000
  Q     11.030000   13.780000    1.540000
  Q     11.600000   13.310000    1.940000
  Q      3.940000   10.000000    4.390000
  Q      2.450000   10.070000    4.550000
  Q      3.210000    9.710000    4.620000
  Q      8.160000   18.240000    6.400000
  Q      7.660000   16.830000    6.950000
  Q      7.630000   17.570000    6.500000
  Q     12.680000    7.840000   14.280000
  Q     13.220000    7.890000   15.770000
  Q     12.700000    8.120000   15.100000
  Q     14.460000   12.900000    5.040000
  Q     13.800000   11.630000    4.350000
  Q     13.840000   12.440000    4.580000
  Q     19.540000   13.770000   12.560000
  Q     20.390000   13.530000   13.830000
  Q     19.670000   13.550000   13.390000
  Q      2.790000   11.680000   15.470000
  Q      2.610000   10.260000   15.610000
  Q      3.060000   10.940000   15.610000
  Q     12.080000   19.120000    5.380000
  Q     12.060000   20.590000    5.200000
  Q     11.780000   19.900000    5.560000
  Q      5.440000    4.360000    7.500000
  Q      6.300000    5.560000    8.000000
  Q      5.610000    5.090000    7.920000
  Q     10.510000   15.890000    0.910000
  Q      9.810000   15.040000   -0.240000
  Q     10.030000   15.290000    0.560000
  Q     17.460000    1.350000    4.950000
  Q     16.950000    2.040000    6.350000
  Q     17.500000    1.670000    5.770000
  Q      8.490000    5.140000    7.050000
  Q      8.770000    6.200000    8.240000
  Q      8.400000    5.550000    7.840000
  Q     14.610000    9.780000    3.210000
  Q     13.220000    9.500000    3.880000
  Q     13.990000    9.870000    3.820000
  Q      4.470000    8.330000   18.910000
  Q      5.230000    8.540000   17.580000
  Q      4.720000    8.140000   18.130000
  Q      1.600000    5.370000   11.370000
  Q      1.700000    6.800000   10.940000
  Q      1.760000    5.950000   10.820000
  Q      8.620000   21.800000   13.180000
  Q     10.190000   21.720000   13.170000
  Q      9.410000   21.650000   13.500000
  Q      9.230000    3.400000   15.430000
  Q      8.690000    3.280000   13.980000
  Q      8.820000    3.010000   14.790000
  Q     12.140000   16.510000   14.950000
  Q     12.220000   14.940000   14.660000
  Q     12.120000   15.660000   15.150000
  Q      8.090000   17.450000    4.490000
  Q      7.660000   17.440000    3.060000
  Q      8.230000   17.370000    3.670000
  Q      5.870000   14.700000   10.630000
  Q      5.240000   13.330000   10.140000
  Q      5.230000   14.140000   10.440000
  Q     20.900000   12.700000   10.550000
  Q     21.440000   12.100000   11.890000
  Q     21.250000   12.110000   11.050000
  Q      8.090000    6.900000    5.330000
  Q      7.640000    5.570000    4.790000
  Q      8.200000    6.120000    5.080000
  Q     12.510000   18.300000   11.210000
  Q     12.990000   19.770000   11.400000
  Q     12.930000   18.930000   11.580000
  Q      2.820000   14.340000   12.750000
  Q      1.760000   14.740000   11.790000
  Q      2.130000   14.730000   12.550000
  Q      8.530000   20.630000    6.220000
  Q      9.890000   19.980000    5.820000
  Q      9.020000   20.040000    5.890000
  Q      9.680000   19.300000   18.550000
  Q     10.290000   20.060000   17.500000
  Q      9.660000   19.840000   17.930000
  Q     21.480000   10.090000    7.910000
  Q     20.870000    9.370000    8.850000
  Q     20.930000   10.030000    8.490000
  Q     18.650000   15.560000    4.690000
  Q     17.250000   16.220000    5.270000
  Q     17.800000   15.650000    4.840000
  Q     14.810000   12.530000    2.710000
  Q     15.470000   12.710000    1.360000
  Q     15.440000   12.480000    2.170000
  Q      5.400000   14.950000   18.600000
  Q      4.910000   15.700000   17.260000
  Q      5.210000   15.600000   18.080000
  Q      8.990000    7.140000    2.100000
  Q      8.090000    6.740000    3.110000
  Q      8.250000    6.900000    2.340000
  Q     14.770000   15.820000   19.890000
  Q     14.610000   14.900000   18.610000
  Q     14.960000   15.210000   19.330000
  Q     11.630000    3.610000   17.790000
  Q     11.040000    3.110000   19.040000
  Q     11.670000    3.200000   18.520000
  Q      3.100000   10.040000    8.720000
  Q      3.490000    9.980000    7.240000
  Q      3.370000    9.640000    8.020000
  Q     10.590000   17.650000   10.250000
  Q     11.650000   16.720000    9.580000
  Q     11.340000   17.470000    9.850000
  Q      7.480000   15.750000    5.080000
  Q      7.560000   14.940000    3.920000
  Q      7.270000   15.100000    4.660000
  Q      4.190000    8.720000   13.740000
  Q      4.490000   10.190000   14.210000
  Q      4.600000    9.480000   13.740000
  Q     11.330000    2.690000    8.210000
  Q     10.240000    1.600000    8.390000
  Q     10.990000    1.980000    8.530000
  Q     13.080000   10.200000   18.660000
  Q     13.910000    9.070000   18.490000
  Q     13.830000    9.860000   18.580000
  Q     18.560000    3.360000   16.080000
  Q     19.230000    4.250000   15.030000
  Q     18.600000    3.960000   15.480000
  Q     20.390000    5.660000   10.840000
  Q     20.720000    5.600000   12.290000
  Q     20.350000    5.330000   11.590000
  Q     15.380000    5.480000    4.470000
  Q     14.900000    6.850000    4.340000
  Q     15.010000    6.110000    4.080000
  Q     13.050000   14.690000    1.110000
  Q     14.380000   15.000000    0.420000
  Q     13.740000   15.170000    0.940000
  Q     16.710000   15.820000    9.000000
  Q     16.680000   17.410000    9.150000
  Q     16.960000   16.630000    8.880000
  Q     12.610000    4.480000   10.550000
  Q     11.950000    5.190000    9.520000
  Q     12.480000    5.150000   10.130000
  Q     21.160000   12.880000    7.570000
  Q     20.110000   13.860000    7.520000
  Q     20.650000   13.420000    7.900000
  Q     16.800000    6.420000   18.130000
  Q     17.340000    6.690000   19.530000
  Q     16.820000    6.330000   18.980000
  Q     19.550000    7.210000    9.340000
  Q     19.660000    8.210000   10.530000
  Q     19.940000    7.670000    9.930000
  Q     11.400000   16.640000    4.290000
  Q     10.100000   16.130000    3.760000
  Q     10.920000   16.090000    3.880000
  Q      9.010000   19.890000   13.990000
  Q      8.180000   18.580000   14.360000
  Q      8.830000   19.030000   14.050000
  Q      1.190000    8.710000    9.850000
  Q      1.740000    9.640000   11.090000
  Q      1.420000    8.930000   10.660000
  Q     18.550000   11.780000   13.420000
  Q     17.380000   11.060000   13.830000
  Q     17.870000   11.340000   13.260000
  Q     14.870000   16.190000    6.470000
  Q     14.720000   14.730000    6.010000
  Q     14.440000   15.510000    6.240000
  Q      6.460000    3.990000   12.990000
  Q      7.270000    3.790000   11.700000
  Q      6.950000    3.580000   12.450000
  Q     12.210000    6.270000    1.630000
  Q     13.460000    5.810000    2.560000
  Q     12.890000    5.770000    1.910000
  Q     10.440000    1.520000    4.880000
  Q     11.650000    0.740000    4.380000
  Q     10.840000    0.930000    4.430000
  Q      3.540000    3.390000    9.810000
  Q      4.680000    4.340000   10.300000
  Q      4.260000    3.600000   10.200000
  Q     10.720000    5.200000   12.970000
  Q      9.930000    5.100000   11.650000
  Q     10.080000    5.360000   12.430000
  Q      6.710000    8.720000    6.170000
  Q      7.490000    9.100000    4.760000
  Q      7.300000    8.680000    5.520000
  Q     13.330000    7.020000   18.130000
  Q     14.870000    6.940000   18.280000
  Q     14.130000    7.210000   17.930000
  Q      7.370000    9.000000    2.590000
  Q      8.200000   10.170000    3.020000
  Q      7.570000    9.640000    3.070000
  Q      3.060000    7.670000    4.710000
  Q      3.640000    6.530000    3.850000
  Q      3.080000    6.890000    4.350000
  Q      3.400000    6.520000   14.240000
  Q      2.390000    7.660000   14.770000
  Q      2.940000    7.250000   14.240000
  Q      6.940000    6.660000   15.940000
  Q      6.240000    7.950000   15.210000
  Q      6.450000    7.110000   15.380000
  Q      4.640000   19.330000    6.620000
  Q      5.370000   18.020000    6.590000
  Q      4.690000   18.480000    6.580000
  Q      8.080000   12.820000   15.310000
  Q      7.920000   13.810000   16.380000
  Q      8.350000   13.240000   15.990000
  Q      0.780000   11.120000    9.440000
  Q      1.400000   11.520000    8.110000
  Q      1.390000   11.390000    8.920000
  Q     20.620000    6.890000    4.470000
  Q     19.280000    7.450000    4.860000
  Q     19.790000    6.910000    4.420000
  Q     18.830000    6.140000   17.220000
  Q     19.500000    7.200000   17.980000
  Q     19.430000    6.420000   17.720000
  Q      8.970000    5.640000   20.550000
  Q     10.100000    5.860000   19.490000
  Q      9.370000    6.060000   19.910000
  Q      7.040000   15.770000   17.860000
  Q      8.160000   15.000000   18.560000
  Q      7.770000   15.390000   17.900000
  Q      2.210000   11.820000   11.140000
  Q      3.090000   11.630000   12.330000
  Q      2.590000   11.360000   11.690000
  Q     11.600000   13.390000   17.370000
  Q     10.060000   13.150000   17.240000
  Q     10.820000   13.010000   17.570000
  Q     15.670000    3.830000    6.320000
  Q     16.510000    3.900000    5.030000
  Q     15.790000    3.970000    5.510000
  Q      5.490000   17.710000   18.780000
  Q      6.250000   18.700000   19.790000
  Q      5.920000   18.410000   19.030000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.941275   18.349241   18.500419
   1 H     1.0000    0     1.008   23.281426   19.539768   16.780768
   2 H     1.0000    0     1.008   21.864131   16.799665   17.820117
   3 C     6.0000    0    12.011   21.561775   19.955508   20.182275
   4 H     1.0000    0     1.008   21.297214   19.010645   22.090899
   5 H     1.0000    0     1.008   22.771200   21.486186   20.635809
   6 C     6.0000    0    12.011   19.048439   21.070446   19.275207
   7 H     1.0000    0     1.008   17.574453   19.709844   19.407487
   8 H     1.0000    0     1.008   19.294104   21.448392   17.177611
   9 C     6.0000    0    12.011   17.952398   23.300323   20.768090
  10 H     1.0000    0     1.008   15.968186   23.281426   20.125583
  11 H     1.0000    0     1.008   18.916159   25.171152   20.409042
  12 O     8.0000    0    15.999   17.763426   22.884583   23.451501
  13 H     1.0000    0     1.008   19.010645   23.942830   24.396364
  14 O     8.0000    0    15.999   25.208947   17.385480   19.879919
  15 H     1.0000    0     1.008   24.736515   15.987083   20.975960
  16 O     8.0000    0    15.999   28.005741   19.539768   23.545988
  17 H     1.0000    0     1.008   26.815214   19.029542   22.166488
  18 H     1.0000    0     1.008   27.060878   20.900371   24.339673
  19 O     8.0000    0    15.999   16.516206   18.878364   27.344337
  20 H     1.0000    0     1.008   17.536659   19.861022   26.210501
  21 H     1.0000    0     1.008   15.968186   17.196508   26.588447
  22 O     8.0000    0    15.999   29.441933   18.084679   16.837460
  23 H     1.0000    0     1.008   30.802536   19.218515   17.253200
  24 H     1.0000    0     1.008   28.232508   17.820117   18.216960
  25 O     8.0000    0    15.999   22.355460   14.777658   12.604473
  26 H     1.0000    0     1.008   23.961727   15.665830   12.906829
  27 H     1.0000    0     1.008   22.903481   13.284775   11.754097
  28 O     8.0000    0    15.999   18.935056   25.927043   13.738309
  29 H     1.0000    0     1.008   17.725631   24.623132   14.040665
  30 H     1.0000    0     1.008   19.596460   25.360125   12.113145
  31 O     8.0000    0    15.999   21.486186   26.134912   25.303433
  32 H     1.0000    0     1.008   22.128693   26.531755   23.621577
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  67 O     8.0000    0    15.999   25.133358   21.864131   27.457721
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 341 Q     0.6645    0     0.000   20.257864    2.683411   31.350557
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 497 Q     0.6645    0     0.000   19.350796    3.023562   15.854802
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 500 Q     0.6645    0     0.000   26.286091   17.139816   34.941036
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 503 Q     0.6645    0     0.000   36.339434    8.031336   28.402584
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 506 Q     0.6645    0     0.000   39.155125   10.582466   23.224734
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 512 Q     0.6645    0     0.000   27.174262   28.345892    0.793685
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 514 Q     0.6645    0     0.000   31.577324   29.895467   17.007535
 515 Q     0.6645    0     0.000   31.520632   32.900132   17.290994
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 517 Q     0.6645    0     0.000   23.829447    8.465973   19.936611
 518 Q     0.6645    0     0.000   22.582227    9.807679   17.990193
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 520 Q     0.6645    0     0.000   39.986605   24.339673   14.305227
 521 Q     0.6645    0     0.000   38.002393   26.191604   14.210741
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 523 Q     0.6645    0     0.000   31.747399   12.132042   34.260735
 524 Q     0.6645    0     0.000   32.767851   12.642268   36.906351
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 526 Q     0.6645    0     0.000   36.944146   13.624925   17.650042
 527 Q     0.6645    0     0.000   37.152016   15.514652   19.898816
 528 Q    -1.3290    0     0.000   37.681139   14.494199   18.764981
 529 Q     0.6645    0     0.000   21.542878   31.445043    8.106925
 530 Q     0.6645    0     0.000   19.086234   30.481283    7.105370
 531 Q    -1.3290    0     0.000   20.635809   30.405693    7.332137
 532 Q     0.6645    0     0.000   17.026432   37.586653   26.437269
 533 Q     0.6645    0     0.000   15.457960   35.111112   27.136467
 534 Q    -1.3290    0     0.000   16.686282   35.961488   26.550652
 535 Q     0.6645    0     0.000    2.248774   16.459515   18.613802
 536 Q     0.6645    0     0.000    3.288123   18.216960   20.957063
 537 Q    -1.3290    0     0.000    2.683411   16.875254   20.144481
 538 Q     0.6645    0     0.000   35.054420   22.260974   25.360125
 539 Q     0.6645    0     0.000   32.843440   20.900371   26.134912
 540 Q    -1.3290    0     0.000   33.769406   21.429494   25.057769
 541 Q     0.6645    0     0.000   28.100228   30.594666   12.226528
 542 Q     0.6645    0     0.000   27.816769   27.835666   11.357254
 543 Q    -1.3290    0     0.000   27.287645   29.309652   11.791891
 544 Q     0.6645    0     0.000   12.207631    7.540007   24.547542
 545 Q     0.6645    0     0.000   13.738309    7.162062   22.109796
 546 Q    -1.3290    0     0.000   13.133597    6.765220   23.527090
 547 Q     0.6645    0     0.000   23.073556   11.848583    3.080254
 548 Q     0.6645    0     0.000   25.435714   10.979309    4.837699
 549 Q    -1.3290    0     0.000   24.358570   10.903720    3.609377
 550 Q     0.6645    0     0.000   19.728741    2.872384    9.221864
 551 Q     0.6645    0     0.000   22.015309    1.398397    8.277000
 552 Q    -1.3290    0     0.000   20.484631    1.757445    8.371487
 553 Q     0.6645    0     0.000    6.689631    6.406172   18.538213
 554 Q     0.6645    0     0.000    8.843918    8.201411   19.464179
 555 Q    -1.3290    0     0.000    8.050233    6.803014   19.275207
 556 Q     0.6645    0     0.000   20.257864    9.826576   24.509748
 557 Q     0.6645    0     0.000   18.764981    9.637603   22.015309
 558 Q    -1.3290    0     0.000   19.048439   10.128932   23.489296
 559 Q     0.6645    0     0.000   12.680062   16.478412   11.659610
 560 Q     0.6645    0     0.000   14.154049   17.196508    8.995096
 561 Q    -1.3290    0     0.000   13.795001   16.402823   10.431288
 562 Q     0.6645    0     0.000   25.190049   13.265877   34.260735
 563 Q     0.6645    0     0.000   28.100228   13.114699   34.544194
 564 Q    -1.3290    0     0.000   26.701830   13.624925   33.882790
 565 Q     0.6645    0     0.000   13.927282   17.007535    4.894391
 566 Q     0.6645    0     0.000   15.495754   19.218515    5.706973
 567 Q    -1.3290    0     0.000   14.305227   18.216960    5.801459
 568 Q     0.6645    0     0.000    5.782562   14.494199    8.900610
 569 Q     0.6645    0     0.000    6.878603   12.339912    7.275446
 570 Q    -1.3290    0     0.000    5.820356   13.020213    8.220309
 571 Q     0.6645    0     0.000    6.425069   12.321014   26.909700
 572 Q     0.6645    0     0.000    4.516445   14.475302   27.911255
 573 Q    -1.3290    0     0.000    5.555795   13.700514   26.909700
 574 Q     0.6645    0     0.000   13.114699   12.585576   30.122235
 575 Q     0.6645    0     0.000   11.791891   15.023323   28.742734
 576 Q    -1.3290    0     0.000   12.188734   13.435953   29.063988
 577 Q     0.6645    0     0.000    8.768329   36.528406   12.509987
 578 Q     0.6645    0     0.000   10.147829   34.052865   12.453295
 579 Q    -1.3290    0     0.000    8.862816   34.922139   12.434398
 580 Q     0.6645    0     0.000   15.268987   24.226289   28.931707
 581 Q     0.6645    0     0.000   14.966631   26.097118   30.953714
 582 Q    -1.3290    0     0.000   15.779213   25.019974   30.216721
 583 Q     0.6645    0     0.000    1.473986   21.013755   17.839015
 584 Q     0.6645    0     0.000    2.645617   21.769645   15.325679
 585 Q    -1.3290    0     0.000    2.626719   21.523981   16.856357
 586 Q     0.6645    0     0.000   38.966153   13.020213    8.447076
 587 Q     0.6645    0     0.000   36.433920   14.078460    9.184069
 588 Q    -1.3290    0     0.000   37.397680   13.058008    8.352590
 589 Q     0.6645    0     0.000   35.583543   11.602918   32.541084
 590 Q     0.6645    0     0.000   36.849660   13.606028   33.977276
 591 Q    -1.3290    0     0.000   36.717379   12.132042   33.485947
 592 Q     0.6645    0     0.000   16.950843   10.658055   38.833872
 593 Q     0.6645    0     0.000   19.086234   11.073795   36.830762
 594 Q    -1.3290    0     0.000   17.706734   11.451740   37.624447
 595 Q     0.6645    0     0.000   13.303672   29.800981   33.750509
 596 Q     0.6645    0     0.000   15.420165   28.345892   35.073317
 597 Q    -1.3290    0     0.000   14.683172   29.082885   33.826098
 598 Q     0.6645    0     0.000    4.176295   22.336563   21.051549
 599 Q     0.6645    0     0.000    5.839254   21.977515   23.300323
 600 Q    -1.3290    0     0.000    4.894391   21.467289   22.090899
 601 Q     0.6645    0     0.000   21.920823   25.303433   32.824543
 602 Q     0.6645    0     0.000   19.010645   24.849899   32.578879
 603 Q    -1.3290    0     0.000   20.446837   24.585337   33.202488
 604 Q     0.6645    0     0.000   29.612009    7.237651   11.943069
 605 Q     0.6645    0     0.000   31.199378    7.369932    9.505322
 606 Q    -1.3290    0     0.000   29.838776    7.502213   10.412391
 607 Q     0.6645    0     0.000   10.374596   33.467050   35.489057
 608 Q     0.6645    0     0.000   11.810788   35.337879   37.397680
 609 Q    -1.3290    0     0.000   11.187179   34.789858   35.961488

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.121338485918     0.00000000     0.00000000
 H      1   2   0     1.061555462517   104.17990083     0.00000000
 C      1   2   3     1.430908802125   104.64968694   240.78660381
 H      4   1   2     1.135649593845   110.76407065   186.27553585
 H      4   1   2     1.059858481119   106.66451546   296.60427405
 C      4   1   2     1.532122710490   118.47358217    57.90844910
 H      7   4   1     1.063813893498   110.80802851    79.02620547
 H      7   4   1     1.135341358359   105.94633680   325.05879269
 C      7   4   1     1.533916555749   117.58859950   195.86449455
 H     10   7   4     1.103720979233   101.19165671   197.55330836
 H     10   7   4     1.129734482080   114.63343523    76.00985155
 O     10   7   4     1.440416606402   114.61244641   308.37968519
 H     13  10   7     0.999599919968   111.20505196   109.88394976
 O      1   2   3     1.494322589001   117.34109596   121.16892241
 H     15   1   2     0.972882315596   110.14984506   197.75848110
 O     15   1   2     2.693250823819   130.44461973    86.65824430
 H     17  15   1     1.001349089978     9.94018282   352.92761741
 H     17  15   1     0.972008230418   110.00555444    18.85573616
 O     13  10   7     3.028795139986   142.42275128   321.82407811
 H     20  13  10     0.960208310733    22.08949180    89.14929523
 H     20  13  10     1.017939094445   114.00363050   357.27689141
 O     15   1   2     2.783271456398   108.56242505   346.70855407
 H     23  15   1     0.962704523725   123.54366803   114.17847902
 H     23  15   1     0.980866963456    12.93910569   159.30473141
 O      3   1   2     2.971548417913   123.10306418    30.56953210
 H     26   3   1     0.984377976186    75.67985479    22.01120636
 H     26   3   1     0.954306030579   139.69845818   113.91882285
 O      9   7   4     2.994227780247   136.58849027   237.94117236
 H     29   9   7     0.954620343383    50.84296219   260.19501420
 H     29   9   7     0.975756117070   105.64101403   170.52275032
 O     14  13  10     1.814414506115   165.28475854     0.19966858
 H     32  14  13     0.975602378021    98.50509235   351.81766288
 H     32  14  13     0.991665266105    76.15052459   257.02315761
 O     28  26   3     2.395725359886   134.79740071   118.73740995
 H     35  28  26     0.933220231242   124.89159322   348.22628704
 H     35  28  26     0.985951317257   126.00932302   149.37047711
 O     26   3   1     2.935796314461    61.67000647   231.93874131
 H     38  26   3     0.940000000000   102.97473311   174.09328023
 H     38  26   3     0.952995278058     9.14989336   233.63295479
 O     12  10   7     2.989749153357   102.23513932   143.14469092
 H     41  12  10     0.961249187256   129.61840066   186.87293368
 H     41  12  10     0.988736567545    69.43457695   102.91020760
 O     16  15   1     2.086288570644   164.10421644   197.75476585
 H     44  16  15     0.959583242872    80.66303944   207.66027403
 H     44  16  15     0.990807751282   124.34125204   312.46835142
 O     23  15   1     2.915990397789   114.31589872   264.26552231
 H     47  23  15     0.947892398957   115.35649850   258.38069928
 H     47  23  15     1.017300348963     4.71484253   219.24872584
 O     29   9   7     2.627394146298   115.74686246   328.62640117
 H     50  29   9     0.975756117070    20.44521783   114.15766719
 H     50  29   9     1.002696364808   106.36321974     6.34237432
 O     31  29   9     1.661836333698   173.09921830   218.51551770
 H     53  31  29     0.993881280637   118.08209827    86.92973215
 H     53  31  29     1.014051280755    98.98893757   338.39907628
 O     28  26   3     2.827578469291   118.13450439    31.31322094
 H     56  28  26     0.990101004948    94.63030640   257.95324717
 H     56  28  26     0.987268960314    59.90966860   140.49297506
 O     30  29   9     1.813945974940   176.72401630   264.12813112
 H     59  30  29     0.994535067255   137.53420851    55.18687083
 H     59  30  29     0.991261822124    88.91653545   296.98896925
 O     26   3   1     2.944503353708   134.74223895   303.84713744
 H     62  26   3     0.999749968742   121.35369803   344.71099446
 H     62  26   3     0.945991543303    10.43571960   349.13579769
 O     20  13  10     2.823933426977    59.94706149   250.09942165
 H     65  20  13     0.986002028395    74.11739778    19.64687945
 H     65  20  13     0.970257697728    44.47211807   140.75264229
 O     19  17  15     2.005741758054   143.64861443   105.11142662
 H     68  19  17     0.963898334888   100.78581641    88.61218149
 H     68  19  17     0.979693829724    93.55371849   337.94617648
 O     17  15   1     2.595380511601   115.83032095   164.13017588
 H     71  17  15     0.952260468569   110.30385801    72.90123232
 H     71  17  15     0.953414914924     9.79546986   308.44898104
 O     43  41  12     1.726412465201   166.24308337   170.49047623
 H     74  43  41     0.924445779914   129.82809394   148.65823047
 H     74  43  41     1.020049018430    91.79299679    27.07468453
 O     33  32  14     1.803690660840   157.10869996   236.61934074
 H     77  33  32     0.992270124512   126.64018614    21.85899636
 H     77  33  32     0.973139250056   126.77833651   163.58869732
 O     79  77  33     1.884250514130   165.29765619    87.09692148
 H     80  79  77     0.979030132325   109.81047382    92.26272621
 H     80  79  77     0.908845421400   124.45266017   222.96941516
 O     22  20  13     1.782834821289   167.94558481    49.54823589
 H     83  22  20     0.984022357470    93.02892554   165.27634417
 H     83  22  20     0.933220231242   137.67536339    49.32816343
 O     27  26   3     1.818708332856   146.76166882   282.44975088
 H     86  27  26     0.978672570373   120.40747959   171.53926489
 H     86  27  26     0.955300999685    89.48884007   277.20937269
 O     24  23  15     2.445117584085   134.17709048   247.48848295
 H     89  24  23     0.974525525576    88.91308859   278.66899553
 H     89  24  23     0.937229961109    62.86471262   183.53645924
 O     20  13  10     2.846770099604   134.21153996   118.12352638
 H     92  20  13     0.947523086790    97.81551135   320.71353274
 H     92  20  13     0.962704523725    10.58078677   118.35578858
 Q     57  56  28     3.487004445079    94.71845671   205.20570493
 Q     95  57  56     1.514892735477   103.01458382   121.56182403
 Q     96  95  57     0.837436564762    25.94162699    76.69418799
 Q     92  20  13     2.045018337326   102.29598723   191.98736850
 Q     98  92  20     1.502464641847   149.40409622   196.25387107
 Q     98  92  20     0.825166649835   168.26325172   133.13302727
 Q     97  96  95     3.087992875639   100.48285856   218.16229576
 Q    101  97  96     1.425868156598    20.04686081   321.78089819
 Q    101  97  96     0.799499843652    46.78229659   334.42818879
 Q     36  35  28     5.728062499659   130.62199621   264.63416221
 Q    104  36  35     1.509205088780    78.32815427   193.72802997
 Q    104  36  35     0.826559132791    68.86931394   166.87373345
 Q    102 101  97     4.990971849249    88.36861575   283.91849072
 Q    107 102 101     1.406947049466    71.75211885     6.76990488
 Q    108 107 102     0.809567785920    29.90119827   102.03641189
 Q     61  59  30     4.684314250774   149.16919680   285.97130736
 Q    110  61  59     1.525450753056   113.03098057   276.61715269
 Q    110  61  59     0.827707677867   130.79862614   254.31474513
 Q     71  17  15     1.838423237451   121.58660080   185.35482047
 Q    113  71  17     1.447031444026   147.51453976   261.86744044
 Q    114 113  71     0.810308583195    27.73794698   193.89117434
 Q     83  22  20     3.339730528052   121.22778978   257.72770278
 Q    116  83  22     1.406911511077    37.72843007    46.20876788
 Q    116  83  22     0.803056660517    61.33788957    74.11801293
 Q     72  71  17     3.205027300976   112.21666917   255.42536120
 Q    119  72  71     1.541590088188   106.31656717   195.98298936
 Q    120 119  72     0.850999412456    26.44684650   215.74660609
 Q     48  47  23     2.643841901476   171.49218569   167.63629125
 Q    122  48  47     1.570382119103    65.02960126   246.22672790
 Q    123 122  48     0.853053339481    25.91618404   328.22485007
 Q     59  30  29     3.238965884353   130.36793252   195.67608605
 Q    125  59  30     1.511323922923    34.45455362    51.37362349
 Q    125  59  30     0.816210757096    59.95342652    58.05478369
 Q     90  89  24     2.772237363575   155.55805904     7.96858278
 Q    128  90  89     1.594145539153   119.90012404     8.43575819
 Q    129 128  90     0.860755482120    24.29997864   176.13122405
 Q     99  98  92     4.261607677861    90.13870018   348.29636340
 Q    131  99  98     1.530490117577    80.47593324   230.60404629
 Q    131  99  98     0.838391316749    61.18637001   249.00885470
 Q    127 125  59     3.638282561869   137.76849132   196.37127733
 Q    134 127 125     1.507083275735   141.63291884   317.01656689
 Q    135 134 127     0.827405583738    25.29602365   317.43846071
 Q     76  74  43     3.830731000736   115.52377775   194.07704719
 Q    137  76  74     1.490838690134   105.33141896   206.95034876
 Q    137  76  74     0.821948903521    82.37486859   192.64040403
 Q    138 137  76     4.210783775023   113.02128488   110.67245313
 Q    140 138 137     1.541298154154   114.52726948   325.11423388
 Q    141 140 138     0.837197706638    24.83913731    37.62420745
 Q    108 107 102     3.763801269993   112.00096114   159.12377629
 Q    143 108 107     1.558043645088   135.90825201   199.49914062
 Q    144 143 108     0.818596359630    23.78303588   353.53067421
 Q     74  43  41     3.438211744497   126.52243143   292.43422955
 Q    146  74  43     1.537823136775   124.60269624   286.31307485
 Q    146  74  43     0.826619622317   126.35863837   256.73652000
 Q     91  89  24     2.833090185645   112.70281334   208.23150514
 Q    149  91  89     1.561217473640   140.61521467   288.01443628
 Q    149  91  89     0.849823511089   161.49930222   261.69332392
 Q     88  86  27     4.683214707869   151.13651169   218.61991594
 Q    152  88  86     1.604182034558   105.57211638   153.91253451
 Q    153 152  88     0.868562030024    23.28964017   315.09068260
 Q    110  61  59     4.093714694504    60.87156966   193.77508319
 Q    155 110  61     1.475838744579    49.38573906    55.77763714
 Q    155 110  61     0.826196102629    49.13521508    91.60087911
 Q    137  76  74     4.439470689170   122.15575031   357.11983443
 Q    158 137  76     1.686208765248    41.21955811   314.02191765
 Q    159 158 137     0.876869431558    20.47225043   249.18697526
 Q    145 144 143     2.022696220395   104.60109687   191.93292647
 Q    161 145 144     1.593925970677   131.76140724     3.40880972
 Q    161 145 144     0.867294644282   154.89111361   353.15896156
 Q    118 116  83     2.067317101946   108.46795752   182.42217917
 Q    164 118 116     1.579461933698   113.49971555    32.78845043
 Q    164 118 116     0.857321409974   135.81297338    40.54222110
 Q    152  88  86     2.637915843995    87.99742817   331.35025584
 Q    167 152  88     1.580506248010   144.31005404   134.52300257
 Q    168 167 152     0.851410594249    25.63542676   274.67763376
 Q    122  48  47     4.735092396142    78.61279134    30.11723626
 Q    170 122  48     1.526925014531    58.46498307    46.06468844
 Q    171 170 122     0.843208159353    25.71546523   263.21005876
 Q    106 104  36     2.303605869067    98.11564401    21.66854476
 Q    173 106 104     1.524926227724   137.30170024    58.82989021
 Q    173 106 104     0.834805366538   128.94165594    26.75562498
 Q    173 106 104     3.120656982111    96.56505132   165.31542006
 Q    176 173 106     1.507215976561    37.74426165   212.31574962
 Q    176 173 106     0.814493707772    26.23119748   169.44555136
 Q     37  35  28     3.434705227527   129.29750727    42.09700507
 Q    179  37  35     1.627943487963    90.67016461   178.19041160
 Q    179  37  35     0.856154191720    97.85329317   158.03674353
 Q     81  80  79     6.054865811890   128.18326632   280.01348807
 Q    182  81  80     1.492012064294    64.77589600   355.02045055
 Q    182  81  80     0.831203946093    57.51939108    24.12907620
 Q     74  43  41     1.789832394388    84.97785515   285.99621838
 Q    185  74  43     1.492313639956   134.98555991   100.52377072
 Q    185  74  43     0.841427358719   148.34829583    60.51530398
 Q    182  81  80     2.603151935635    45.08440263   197.08821137
 Q    188 182  81     1.544959546396   111.81912028   104.47304587
 Q    189 188 182     0.848528137424    25.62525756   181.29074995
 Q    147 146  74     3.964505013239   131.75647789   275.83877125
 Q    191 147 146     1.483307115873    40.78313038    82.23641988
 Q    191 147 146     0.827768083463    55.44850611    50.75415930
 Q     92  20  13     2.948406349200   102.45824827    58.93689350
 Q    194  92  20     1.443537321998    25.36597673   155.89762781
 Q    194  92  20     0.798874207870    51.20331606   166.54127406
 Q     63  62  26     2.232353018678   149.69380529   168.75851153
 Q    197  63  62     1.455094498649    70.66083813   189.96700141
 Q    197  63  62     0.823953882205    64.56083393   159.57951360
 Q     99  98  92     2.966344551801    86.36195516    37.86334251
 Q    200  99  98     1.526433752247   115.55436002   352.71514767
 Q    201 200  99     0.834745470188    25.00027381   133.95106627
 Q    104  36  35     3.504254556964    65.87451105    62.76172133
 Q    203 104  36     1.546673850558    47.11537442   170.95805838
 Q    204 203 104     0.857263086806    25.86331413   116.14620895
 Q    114 113  71     4.378367275595   106.82361794   327.39412404
 Q    206 114 113     1.575119043120    96.78939922    81.55954582
 Q    206 114 113     0.859185660960    74.57909925    90.43365637
 Q     90  89  24     2.154646142642   148.81803724   168.98461279
 Q    209  90  89     1.632972749313    56.48200060   118.16097257
 Q    210 209  90     0.876241975712    22.87993561    61.15803723
 Q    167 152  88     2.491666109253   103.03257122   229.22984633
 Q    212 167 152     1.543534904043    82.37977846   139.67962441
 Q    213 212 167     0.856095789033    25.88888016   194.60316440
 Q    141 140 138     3.172538415843   122.86052274   238.50337242
 Q    215 141 140     1.624899996923    52.48599296    62.18317303
 Q    215 141 140     0.878407650240    28.26956094    52.83340833
 Q    113  71  17     2.012560558095    89.81107528   147.41280479
 Q    218 113  71     1.581518257878   136.72024512    50.48687201
 Q    219 218 113     0.852818855326    22.94880629   184.40964249
 Q    143 108 107     2.638294903910    76.55943022   332.32362214
 Q    221 143 108     1.447791421442    76.93603791    38.91945194
 Q    221 143 108     0.803865660418    56.52160947    57.06644605
 Q    135 134 127     2.456542285408   123.27963718   135.22760085
 Q    224 135 134     1.427094951291    61.75233389    75.65816741
 Q    225 224 135     0.796555082841    30.41700915    51.25917323
 Q    194  92  20     2.924944443917    81.58192752    42.49765599
 Q    227 194  92     1.464718402970    69.05051798    79.18158638
 Q    228 227 194     0.813019064967    26.44897261   216.22686568
 Q    121 120 119     1.937988648058    87.23006454   262.60605536
 Q    230 121 120     1.544344521148   133.70113143    85.21162379
 Q    231 230 121     0.826135582093    25.53675307   160.47800920
 Q    115 114 113     1.910340283824   104.18368699   232.84907850
 Q    233 115 114     1.571146078504   131.52795434   188.11770867
 Q    234 233 115     0.860755482120    24.37780024   191.22709739
 Q    191 147 146     3.540240104852   130.54512178   101.10137812
 Q    236 191 147     1.516904743219    28.40212939   334.59139724
 Q    237 236 191     0.803554602998    26.04866622   185.12625204
 Q    109 108 107     3.388273896839   110.99515196   217.01112407
 Q    239 109 108     1.531045394494    24.42842090   311.86146040
 Q    240 239 109     0.836779540859    25.73221261   151.73359053
 Q    139 137  76     2.003496942848   101.64512908   255.54189069
 Q    242 139 137     1.484082207966   130.36736591   199.41275916
 Q    243 242 139     0.807589004383    28.31786071   172.78440864
 Q     69  68  19     2.602940644732   128.23871115   141.00202691
 Q    245  69  68     1.619567843593   124.53193070   344.02812164
 Q    245  69  68     0.869310071263   133.62989418    11.53382802
 Q    183 182  81     4.135867502713   121.85988856   296.79311277
 Q    248 183 182     1.552449677123    67.24095414   147.40366517
 Q    248 183 182     0.850235261560    42.80556337   150.98760757
 Q     89  24  23     1.879787222001    95.78640362    71.93827600
 Q    251  89  24     1.458252378705   122.40468745    89.81163969
 Q    252 251  89     0.786447709641    27.95729147   130.59826907
 Q    139 137  76     2.162683518225   122.47279254   350.83007198
 Q    254 139 137     1.581644713581   159.08418325   291.64037189
 Q    255 254 139     0.850117638918    21.84897228   131.36448667
 Q    117 116  83     1.916742027504    84.42883020   215.41055725
 Q    257 117 116     1.514265498517    97.51898392   107.51251670
 Q    258 257 117     0.836301381082    27.91789918   121.06483093
 Q    136 135 134     2.170460780572    96.53544702    88.26291023
 Q    260 136 135     1.502697574364   101.51348643    93.48864229
 Q    261 260 136     0.824439203338    25.89435101   244.54577366
 Q    216 215 141     1.989497423974   132.35344352   124.72807044
 Q    263 216 215     1.552610704588    66.70820806    95.82046478
 Q    263 216 215     0.842674314311    58.70291767   121.02926472
 Q    137  76  74     2.131689470819    72.28241402   308.06254555
 Q    266 137  76     1.616075493286   101.42504650    66.14138105
 Q    267 266 137     0.871492971859    22.80531346    40.55255261
 Q    165 164 118     4.836424299004   144.29146759   314.08009997
 Q    269 165 164     1.589496775712    27.03438263   169.80838006
 Q    269 165 164     0.842436941260    50.50411797   166.31662431
 Q    104  36  35     2.798249452783   103.17381240   356.67351010
 Q    272 104  36     1.515717651807    78.85669076    51.54686858
 Q    272 104  36     0.837257427557   104.19950381    49.19514774
 Q    229 228 227     2.216867158853   127.01654161   153.96263758
 Q    275 229 228     1.600905993492   139.38385846   111.66609981
 Q    275 229 228     0.860929730001   158.89965109    87.33682278
 Q    221 143 108     3.150396800405    80.49246686   242.44553524
 Q    278 221 143     1.530653455228   131.42447065   253.14077919
 Q    279 278 221     0.823468275042    25.28360727   342.76026657
 Q    192 191 147     2.432406216075   122.76059623    81.17902249
 Q    281 192 191     1.453650576996    72.53153550   137.71812814
 Q    282 281 192     0.801872807869    27.02114861   315.46047241
 Q    261 260 136     4.040915737800   106.37880727   182.57827695
 Q    284 261 260     1.557562197795   108.12882504    28.99750080
 Q    284 261 260     0.831203946093   114.05122453    52.56817003
 Q    148 146  74     2.138153408902    98.88552154   227.32228051
 Q    287 148 146     1.466731059193   116.12865898   272.36997529
 Q    287 148 146     0.818596359630   140.59465364   258.60602045
 Q    193 191 147     1.875473273603    82.41200200   273.73984782
 Q    290 193 191     1.634717100908   165.92304739   173.77496525
 Q    291 290 193     0.864233764672    21.34156083   180.51278341
 Q    127 125  59     1.858440206194   113.88551093   126.02240144
 Q    293 127 125     1.533134045020   156.31798640   148.07959416
 Q    294 293 127     0.832225930863    24.75134134   126.43626874
 Q     84  83  22     2.636967955816   148.68385116   153.02122100
 Q    296  84  83     1.481249472574   145.44195454     9.02947443
 Q    297 296  84     0.822556988907    27.17691317   350.15077864
 Q    250 248 183     2.035116704270   126.30094623    65.36724768
 Q    299 250 248     1.524565511875   150.76640320     7.54396328
 Q    300 299 250     0.837735041645    24.69251056   146.84931629
 Q    189 188 182     2.694642833475   132.68209715   237.07071094
 Q    302 189 188     1.487313013457    91.32823114     8.45153136
 Q    303 302 189     0.813941029805    28.28929145   120.29866051
 Q    103 101  97     3.498985567275   100.92538805   236.62458297
 Q    305 103 101     1.603402631905    14.40103979   233.24391711
 Q    306 305 103     0.861974477580    23.66181830   228.08142653
 Q    238 237 236     2.102141764963    88.45988415   123.64294933
 Q    308 238 237     1.546673850558   143.58297275   207.92391464
 Q    308 238 237     0.842140130857   162.39663112   169.78404721
 Q    114 113  71     2.521011701679   136.68161804    15.05031508
 Q    311 114 113     1.519638114815    66.39424421   162.80072035
 Q    311 114 113     0.845281018360    41.47959299   174.67370842
 Q    256 255 254     2.210226232764    89.05770924    98.85494323
 Q    314 256 255     1.629018109169   133.48421419   267.08039625
 Q    314 256 255     0.861684396981   149.90024086   237.54420460
 Q    208 206 114     1.778623062934   108.25920950   306.34560793
 Q    317 208 206     1.602778836895   143.91813096   161.88288414
 Q    318 317 208     0.857787852560    22.59677117   178.66659741
 Q    255 254 139     2.361376717087   129.81758430   295.06746869
 Q    320 255 254     1.475059320841    74.20339489   207.87023001
 Q    321 320 255     0.821340367935    27.75866515   323.54443593
 Q     37  35  28     2.025191348984   158.41388113   234.61108416
 Q    323  37  35     1.580822570689    87.65487496   237.95335303
 Q    323  37  35     0.858894638474    78.62386730   259.39286161
 Q     47  23  15     2.021756661916   104.08783987   354.06146298
 Q    326  47  23     1.570318439043   152.08917661   322.90819578
 Q    327 326  47     0.849764673307    23.17767219   205.30862901
 Q    318 317 208     2.203769497928   137.68092035    23.90345060
 Q    329 318 317     1.702263199391    97.32510517    31.51257001
 Q    330 329 318     0.888875694347    21.17899540   107.03078521
 Q     89  24  23     1.945302033104   128.33570930     1.97883371
 Q    332  89  24     1.557241150240   150.88359170   228.33000038
 Q    332  89  24     0.834565755348   168.23906041   270.88761243
 Q    116  83  22     2.490461804566   127.34772054   263.44548502
 Q    335 116  83     1.563521665984    63.61249928   344.55490557
 Q    336 335 116     0.850058821494    24.59507265   356.37200580
 Q    136 135 134     2.068574388317    93.31261766   211.36237592
 Q    338 136 135     1.592921843657   172.52836391    81.52640948
 Q    339 338 136     0.876241975712    25.88958917   124.71632421
 Q    221 143 108     2.799892855093   142.46871942   262.85917495
 Q    341 221 143     1.533427533338    50.31572455   251.96321260
 Q    342 341 221     0.850000000000    26.63459692   338.31139997
 Q     62  26   3     1.652150114245   116.77081993   216.72397549
 Q    344  62  26     1.537563006839   129.02748736   197.57461957
 Q    344  62  26     0.851175657547   154.19145987   205.95838777
 Q    283 282 281     1.969314601581   122.94977830   235.92567491
 Q    347 283 282     1.594302355264   137.10127559    45.73744075
 Q    348 347 283     0.853697838817    22.52732293   160.61967216
 Q    155 110  61     3.390870094828    54.31364179   245.41823100
 Q    350 155 110     1.601093376415   123.64286370   110.89619251
 Q    350 155 110     0.865967666833   114.69961055    85.14556541
 Q    147 146  74     3.353878351998   148.91409969   188.38292302
 Q    353 147 146     1.605646287325    62.39057607   219.39841172
 Q    353 147 146     0.866314030823    84.67393372   223.41494645
 Q    274 272 104     2.306209010476   123.96992775   197.61427640
 Q    356 274 272     1.544085489861   167.47220290    89.14716689
 Q    356 274 272     0.839285410334   166.16331184   222.98463424
 Q    236 191 147     3.564631818295   116.86808951   135.43827052
 Q    359 236 191     1.452274078816   141.27257778   145.19501480
 Q    359 236 191     0.815536633144   119.13565252   124.14826800
 Q    329 318 317     2.406096423671   109.21705568   206.76979283
 Q    362 329 318     1.522957648787   125.99864214   132.78482991
 Q    362 329 318     0.822253002427   128.24897274   162.75557443
 Q    316 314 256     2.565872171407   124.78006602   212.31860433
 Q    365 316 314     1.563777477776   154.47410310   232.86944251
 Q    365 316 314     0.833486652563   150.92386554   284.32984792
 Q    295 294 293     2.147743001385   114.03494995   247.23923631
 Q    368 295 294     1.576515144234   157.84703038     0.42202969
 Q    368 295 294     0.852349693494   169.99698415   271.64021070
 Q    260 136 135     2.970353514314   136.23449875   233.26089589
 Q    371 260 136     1.553705248752   169.08737965   215.46282749
 Q    372 371 260     0.821340367935    24.63181419   326.77578865
 Q    145 144 143     2.269471304071   101.92892885   104.27891757
 Q    374 145 144     1.553222456701   150.32885936   211.97980053
 Q    374 145 144     0.823043133742   152.25366882   257.89588033
 Q    224 135 134     2.868274742768    83.92159508   242.65668011
 Q    377 224 135     1.515585695367    91.38405364     0.74284408
 Q    377 224 135     0.830301150186   106.00152338   339.50074844
 Q    217 215 141     2.119197961494   102.69848427    53.46274868
 Q    380 217 215     1.573467508403   160.73673611   135.11751951
 Q    380 217 215     0.844926032266   147.53887137   178.93464506
 Q    270 269 165     3.448550420104    80.36963894    24.08562343
 Q    383 270 269     1.583003474412    74.87403491    86.63561114
 Q    384 383 270     0.860581198958    23.57516579   275.69864034
 Q    197  63  62     2.081489851044   117.26711462   257.14230062
 Q    386 197  63     1.508542342793    82.67212631   176.52447932
 Q    386 197  63     0.829759001156    73.94694671   151.95321107
 Q    156 155 110     2.160624909604   107.53069713   143.78025022
 Q    389 156 155     1.500199986668   132.26458673   240.75662386
 Q    389 156 155     0.818474190186   156.35066149   223.31027596
 Q     50  29   9     3.108327524570   119.65710063   173.04698785
 Q    392  50  29     1.593925970677    22.34870313   114.64976746
 Q    392  50  29     0.860116271210    45.04442303   113.29007152
 Q     44  16  15     1.925123372670   108.93212192    74.35800122
 Q    395  44  16     1.585622905990   140.48526982   229.12595054
 Q    395  44  16     0.866717947201   165.22926510   235.79922092
 Q    334 332 333     2.085209821577   116.46345995   161.52409763
 Q    398 334 332     1.588898989867   142.97330146   290.32180513
 Q    399 398 334     0.842970936628    25.01059818   190.49510850
 Q    151 149  91     1.951230381067    97.85427842   241.04616707
 Q    401 151 149     1.546932448428   145.29075399   148.08173832
 Q    402 401 151     0.844037913840    25.79182016   175.89221765
 Q    367 365 316     1.776316413255   108.90526020   115.75579335
 Q    404 367 365     1.438193311068   141.61838196   148.90365227
 Q    404 367 365     0.800062497559   160.83511181   105.29001172
 Q    304 303 302     2.017399315951   127.53901755   207.78504541
 Q    407 304 303     1.481114445274   142.35411230   140.20399860
 Q    408 407 304     0.827103379270    28.80059667   191.65266718
 Q    106 104  36     1.974740489280   122.25884765   270.26540893
 Q    410 106 104     1.558717421472   133.62334416    68.89184468
 Q    411 410 106     0.838689453850    23.65932470   196.79645737
 Q    387 386 197     2.262609113391   128.77092307   154.98512585
 Q    413 387 386     1.592168332809    78.71438732   180.48318423
 Q    413 387 386     0.844334057112    65.37895237   198.62450349
 Q    170 122  48     3.011727079269    82.56608404   245.97502970
 Q    416 170 122     1.642010962205    93.26436413    28.06838313
 Q    417 416 170     0.880795095354    21.26528311   274.40834031
 Q    411 410 106     2.423839928708   103.84999480    15.97017185
 Q    419 411 410     1.618054387219    75.79355345   198.13384646
 Q    420 419 411     0.848174510346    22.42628239    34.88511614
 Q    154 153 152     1.913478507849   115.61087169   118.00215171
 Q    422 154 153     1.568247429457   156.74923649   352.18110564
 Q    423 422 154     0.856387762640    25.31078858   208.88103343
 Q    277 275 229     3.473341330765    98.73264999   312.95061519
 Q    425 277 275     1.546156525065    19.88610788   258.47095908
 Q    425 277 275     0.840832920383    41.84302745   238.20620163
 Q    335 116  83     2.471618902663   166.67672393   349.24590292
 Q    428 335 337     1.496596137908    57.07251906   130.21654590
 Q    428 335 337     0.815168694198    49.66804570   163.48120704
 Q    186 185  74     3.532293872259   158.71751291    45.13021905
 Q    431 186 185     1.572068700789    73.83695820    94.86258459
 Q    432 431 186     0.849823511089    23.80729788   272.83282334
 Q    280 279 278     1.870641601163   106.26346227   271.78337049
 Q    434 280 279     1.551934276959   144.08175236    92.56052284
 Q    434 280 279     0.854283325367   167.53689865   120.84793037
 Q    267 266 137     2.119433886678   176.39829996    23.15833600
 Q    437 267 268     1.598561853667    95.30075044   173.10701116
 Q    437 267 268     0.873441469132    77.90146200   156.38833715
 Q    394 392  50     2.065453945262    78.16354029   245.43681004
 Q    440 394 392     1.493284969455   150.24642721   239.10569244
 Q    440 394 392     0.835703296631   176.14442474   199.81036989
 Q     41  12  10     1.944659353203   123.11458073   339.37459036
 Q    443  41  12     1.585528303122   131.24334783   349.89376558
 Q    444 443  41     0.863828686720    24.08363940   175.95703780
 Q    330 329 318     1.860000000000   109.57483882   243.95533875
 Q    446 330 329     1.564352901362    97.32145217    71.53255105
 Q    446 330 329     0.848881617188    84.26418412    91.73372088
 Q     39  38  26     2.219031320194   142.06682601    53.58003968
 Q    449  39  38     1.504327092091   156.36335939    53.20591039
 Q    449  39  38     0.826438140456   144.60774346     5.54383035
 Q    281 192 191     2.258915669077   115.44586869   232.99632046
 Q    452 281 192     1.558011553231    92.21136045    92.55556800
 Q    452 281 192     0.842733647127    72.43191223    78.48554843
 Q    371 260 136     2.054872258803    70.35709495   138.58466512
 Q    455 371 260     1.484991582468   119.56873999     4.77214972
 Q    455 371 260     0.817435012707   145.78983473   354.46973719
 Q    392  50  29     2.425159788550   151.79945825   251.06228197
 Q    458 392  50     1.559519156663    75.00902026    85.53795185
 Q    458 392  50     0.834925146345    54.72293733   101.46515296
 Q    160 159 158     2.288798811604    81.78710952    83.79078554
 Q    461 160 159     1.432550173641    94.57795043   271.50167577
 Q    462 461 160     0.793851371480    28.11955012   169.67489323
 Q    210 209  90     2.551979623743   136.10273345   172.42378564
 Q    464 210 209     1.331953452640    94.54917526   217.31809995
 Q    465 464 210     0.754188305399    32.18265917   319.73786147
 Q    213 212 167     2.359512661547   117.21864210    66.99672369
 Q    467 213 212     1.652876280912    68.42969184   184.34585657
 Q    467 213 212     0.867813343986    52.55676306   200.78525259
 Q    400 399 398     2.108530293830    79.68061599    89.66819982
 Q    470 400 399     1.513439790676   175.41017138   153.01609245
 Q    470 400 399     0.831264097625   157.25138359   275.10893374
 Q    265 263 216     2.117805467931   107.79156905    94.99169475
 Q    473 265 263     1.611893296717   122.81165085    77.34713918
 Q    473 265 263     0.853814968245   144.27715632    71.59659795
 Q    346 344  62     1.893224762145   101.42835605   211.30492525
 Q    476 346 344     1.410709041582   136.76799392   340.59112567
 Q    477 476 346     0.802558409089    29.46876134   175.64086463
 Q    291 290 292     2.920992981847   101.51002481   276.20356772
 Q    479 291 290     1.584424185627    83.24468779   317.41219789
 Q    479 291 290     0.849588135510   101.05364405   330.48559448
 Q    280 279 278     1.913792047219   111.71168819   130.91400607
 Q    482 280 279     1.469897955642   115.38357724    55.01998801
 Q    483 482 280     0.821827232452    27.99015892   171.21273269
 Q    270 269 165     2.224904492332   148.46765475   277.40648892
 Q    485 270 269     1.531698403734    72.07588670   176.85556292
 Q    485 270 269     0.850235261560    59.99461833   150.90883421
 Q    187 185  74     1.950230755577   113.09937800   235.14675456
 Q    488 187 185     1.561217473640   137.22458587   349.13572547
 Q    489 488 187     0.855277732669    25.31991442   233.27067971
 Q    440 394 392     1.900052630850    71.23427191   158.95386312
 Q    491 440 394     1.417074451114   103.83385322   180.67573338
 Q    491 440 394     0.801872807869   130.29264090   168.03760896
 Q    258 257 117     2.628782988381   128.38737107   302.41539907
 Q    494 258 257     1.572195916545    68.51542950   177.34340753
 Q    495 494 258     0.858545281275    24.15657553   338.37065954
 Q     56  28  26     2.032092517579   169.38649694   114.93920256
 Q    497  56  58     1.551966494484   147.51566145   299.99270058
 Q    497  56  58     0.849764673307   168.95241213   264.31563433
 Q    196 194  92     2.093274946107    94.81955074   117.33121411
 Q    500 196 194     1.412338486341   126.14540276   205.19974086
 Q    501 500 196     0.799124520960    30.30582006   167.95596375
 Q    231 230 121     2.340961340988   144.93815196   313.58676188
 Q    503 231 230     1.530849437404    72.60603717   357.86121763
 Q    504 503 231     0.826740588093    24.38632350    58.14581091
 Q    120 119  72     2.387048386606   149.59627592   335.68846114
 Q    506 120 119     1.488287606614    81.71046247    93.09299922
 Q    506 120 119     0.820365772080    62.65889318   112.33634179
 Q    179  37  35     2.273455519688    84.47365320   300.79620256
 Q    509 179  37     1.457463550145   137.15679929   341.05802213
 Q    510 509 179     0.792022726947    26.52916766   315.14115033
 Q    388 386 197     2.166979464600   100.61434427   199.49071554
 Q    512 388 386     1.530065358081   152.05456660    94.87676725
 Q    513 512 388     0.841961994392    26.05854119   210.71193240
 Q    348 347 283     2.154089134646   114.27526894    12.00782072
 Q    515 348 347     1.597341541437    70.55065544    75.86463520
 Q    515 348 347     0.856154191720    75.86100361    98.85231884
 Q    241 240 239     2.191300983434   118.92984658   215.03165840
 Q    518 241 240     1.414425678500   140.63101392   169.22837177
 Q    518 241 240     0.801373820386   161.28476307   213.86342931
 Q    210 209  90     2.507767931847   104.23229625   245.30704012
 Q    521 210 209     1.437149957381    85.10232775    60.27415600
 Q    522 521 210     0.793473376995    26.87251236   108.17060536
 Q    220 219 218     2.036025540115   123.67976609   194.83853911
 Q    524 220 219     1.524631102923   144.48832032   105.71895092
 Q    525 524 220     0.838152730712    26.05571734   192.54386691
 Q    124 123 122     2.101285320940   108.51108010   238.62609166
 Q    527 124 123     1.558268269586   137.86867237   352.05886664
 Q    527 124 123     0.843682404700   149.87065658    27.25821654
 Q    304 303 302     2.039852935876    91.32871088   120.54106670
 Q    530 304 303     1.493653239544   175.51426510   176.63696466
 Q    531 530 304     0.829698740508    26.48717313   122.33031814
 Q    433 432 431     1.870213891511   112.05904759   118.10315857
 Q    533 433 432     1.594333716635   160.97667986   201.75994145
 Q    534 533 433     0.849176071260    23.27399171   149.00206935
 Q    271 269 165     2.180894311974    96.45968775   281.00469231
 Q    536 271 269     1.644688420340   153.36312396   168.09337504
 Q    536 271 269     0.870287308881   170.07508569   120.93643703
 Q    403 402 401     2.094803093372   115.37857468   126.70615181
 Q    539 403 402     1.433666627916   149.85569715   111.26308013
 Q    540 539 403     0.802122185206    28.71004858   121.68649098
 Q    303 302 189     1.999524943580   113.89033938   335.88651711
 Q    542 303 302     1.538083222716    93.93965091   247.34498668
 Q    542 303 302     0.836779540859    73.19631177   232.59497196
 Q    298 297 296     1.827046797430    93.45237827   123.15427158
 Q    545 298 297     1.536294242650   136.68298155   116.48602684
 Q    545 298 297     0.836540495135   159.36038898   101.68220429
 Q    346 344  62     2.092773279646   106.39866465    90.41369070
 Q    548 346 344     1.624499923053   128.46836715   352.52309911
 Q    549 548 346     0.865447860937    22.53200066   168.13838771
 Q    174 173 106     2.188743932030   119.73994741   262.53106681
 Q    551 174 173     1.523975065413   143.70733360   179.37414552
 Q    552 551 174     0.833486652563    24.77532366   324.18694098
 Q    204 203 104     3.076979037953   140.39553358   249.93960020
 Q    554 204 203     1.562753979358    47.46147384   326.29157516
 Q    554 204 203     0.845340168216    37.50675130   294.34355581
 Q    375 374 145     1.813449751165    98.74825979   186.25061712
 Q    557 375 374     1.541590088188   121.60113126   155.26831175
 Q    558 557 375     0.835763124336    24.31682703   145.11299180
 Q    166 164 118     2.049048559698   108.26948298   202.07445695
 Q    560 166 164     1.655566368346   157.99914068   273.08193093
 Q    560 166 164     0.878749110953   154.79019446   325.65195217
 Q    501 500 196     2.160671192014   128.41931277   353.73985272
 Q    563 501 500     1.549354704385    76.46994264   184.70705901
 Q    563 501 500     0.846226919922    64.69614789   161.06533481
 Q    561 560 166     2.175614855621   144.38395912   212.70308326
 Q    566 561 560     1.497564689755    69.33693325   152.37298371
 Q    566 561 560     0.824621125124    50.97687084   132.99364977
 Q    384 383 270     2.017572799182   136.81577742    47.73937784
 Q    569 384 383     1.541298154154    72.65254135   132.22340686
 Q    570 569 384     0.832586331860    24.76996077    54.74353678
 Q    296  84  83     2.265524221897   120.65938630   261.65787591
 Q    572 296  84     1.612637591029   147.91079935   311.26102441
 Q    572 296  84     0.862844134244   144.25199760   349.31927301
 Q    100  98  99     2.166033240742    95.76385516   141.58759576
 Q    575 100  98     1.639207125412   132.94954186   339.44821420
 Q    575 100  98     0.869597608092   152.35191420   352.33655446
 Q    225 224 135     2.424499948443   133.36315690   213.98090642
 Q    578 225 224     1.499966666296    83.46642386   124.78357035
 Q    579 578 225     0.821035931004    26.85598758    27.70690376
 Q     65  20  13     1.791116969938    78.40868597   271.19692991
 Q    581  65  20     1.466492413891   133.70564802   208.95263960
 Q    582 581  65     0.813572369246    28.30967337   172.90115788
 Q    261 260 136     2.388409512626   156.86373385   136.21484229
 Q    584 261 260     1.520953648209    65.06660944   249.61842720
 Q    585 584 261     0.820426718239    24.49755200    52.78689540
 Q    171 170 122     2.595727258400   127.57995623    91.01798420
 Q    587 171 170     1.503761949246    59.97758939   180.91314430
 Q    587 171 170     0.831745153277    35.91658798   160.94981635
 Q    220 219 218     2.042547429070    84.47871629   252.02013691
 Q    590 220 219     1.466321929182   117.93323636   150.97334117
 Q    591 590 220     0.825166649835    27.69906590   181.02862161
 Q    200  99  98     2.489377432211    55.19007231   196.25332414
 Q    593 200  99     1.564896162689    72.02183343    57.85403312
 Q    593 200  99     0.863712915268    50.70127157    42.32527910
 Q    475 473 265     1.850999729876    85.54355184   269.53586400
 Q    596 475 473     1.528823076749   128.57963048   355.38563738
 Q    596 475 473     0.823953882205   145.87276222    23.35675147
 Q    537 536 271     2.230650129447   129.79011952    28.91912302
 Q    599 537 536     1.492179613854    91.01393014   201.43118241
 Q    599 537 536     0.811480129147    63.88753320   204.31989290
 Q    247 245  69     2.065018159726   111.92526210    36.33155146
 Q    602 247 245     1.564001278772   151.72359022   230.72884125
 Q    603 602 247     0.840297566342    26.15065317   192.68978336
 Q    103 101  97     2.103924903603    80.01008051   109.90233084
 Q    605 103 101     1.540973718141   131.70381884   136.14235149
 Q    605 103 101     0.830722577038   147.40488649   167.85209516
 Q    138 137  76     2.125746927553   154.72669120   108.36907861
 Q    608 138 137     1.605552864281    87.07434335    70.73551856
 Q    608 138 137     0.858719977641    69.26780265    85.12023902

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.119022641810     0.00000000     0.00000000
 H      1   2   0     2.006049100126   104.17990083     0.00000000
 C      1   2   3     2.704025758634   104.64968694   240.78660381
 H      4   1   2     2.146066716466   110.76407065   186.27553585
 H      4   1   2     2.002842270029   106.66451546   296.60427405
 C      4   1   2     2.895292326388   118.47358217    57.90844910
 H      7   4   1     2.010316916172   110.80802851    79.02620547
 H      7   4   1     2.145484235812   105.94633680   325.05879269
 C      7   4   1     2.898682202653   117.58859950   195.86449455
 H     10   7   4     2.085730379015   101.19165671   197.55330836
 H     10   7   4     2.134888775178   114.63343523    76.00985155
 O     10   7   4     2.721992904853   114.61244641   308.37968519
 H     13  10   7     1.888970092229   111.20505196   109.88394976
 O      1   2   3     2.823860448945   117.34109596   121.16892241
 H     15   1   2     1.838481137012   110.14984506   197.75848110
 O     15   1   2     5.089506466975   130.44461973    86.65824430
 H     17  15   1     1.892275544510     9.94018282   352.92761741
 H     17  15   1     1.836829355407   110.00555444    18.85573616
 O     13  10   7     5.723593330324   142.42275128   321.82407811
 H     20  13  10     1.814530738800    22.08949180    89.14929523
 H     20  13  10     1.923626109513   114.00363050   357.27689141
 O     15   1   2     5.259620808952   108.56242505   346.70855407
 H     23  15   1     1.819247897727   123.54366803   114.17847902
 H     23  15   1     1.853569934743    12.93910569   159.30473141
 O      3   1   2     5.615412703542   123.10306418    30.56953210
 H     26   3   1     1.860204787255    75.67985479    22.01120636
 H     26   3   1     1.803377045744   139.69845818   113.91882285
 O      9   7   4     5.658270487245   136.58849027   237.94117236
 H     29   9   7     1.803971010863    50.84296219   260.19501420
 H     29   9   7     1.843911834761   105.64101403   170.52275032
 O     14  13  10     3.428746509971   165.28475854     0.19966858
 H     32  14  13     1.843621310062    98.50509235   351.81766288
 H     32  14  13     1.873975769461    76.15052459   257.02315761
 O     28  26   3     4.527264822274   134.79740071   118.73740995
 H     35  28  26     1.763530659683   124.89159322   348.22628704
 H     35  28  26     1.863177970994   126.00932302   149.37047711
 O     26   3   1     5.547851019306    61.67000647   231.93874131
 H     38  26   3     1.776342565886   102.97473311   174.09328023
 H     38  26   3     1.800900082449     9.14989336   233.63295479
 O     12  10   7     5.649807108968   102.23513932   143.14469092
 H     41  12  10     1.816497710368   129.61840066   186.87293368
 H     41  12  10     1.868441331253    69.43457695   102.91020760
 O     16  15   1     3.942514034847   164.10421644   197.75476585
 H     44  16  15     1.813349531727    80.66303944   207.66027403
 H     44  16  15     1.872355301289   124.34125204   312.46835142
 O     23  15   1     5.510423260966   114.31589872   264.26552231
 H     47  23  15     1.791257038454   115.35649850   258.38069928
 H     47  23  15     1.922419055482     4.71484253   219.24872584
 O     29   9   7     4.965055382371   115.74686246   328.62640117
 H     50  29   9     1.843911834761    20.44521783   114.15766719
 H     50  29   9     1.894821524966   106.36321974     6.34237432
 O     31  29   9     3.140415550090   173.09921830   218.51551770
 H     53  31  29     1.878163430034   118.08209827    86.92973215
 H     53  31  29     1.916279206378    98.98893757   338.39907628
 O     28  26   3     5.343348929133   118.13450439    31.31322094
 H     56  28  26     1.871019744273    94.63030640   257.95324717
 H     56  28  26     1.865667955515    59.90966860   140.49297506
 O     30  29   9     3.427861114365   176.72401630   264.12813112
 H     59  30  29     1.879398907693   137.53420851    55.18687083
 H     59  30  29     1.873213370826    88.91653545   296.98896925
 O     26   3   1     5.564304938922   134.74223895   303.84713744
 H     62  26   3     1.889253643319   121.35369803   344.71099446
 H     62  26   3     1.787664941847    10.43571960   349.13579769
 O     20  13  10     5.336460797413    59.94706149   250.09942165
 H     65  20  13     1.863273801158    74.11739778    19.64687945
 H     65  20  13     1.833521328034    44.47211807   140.75264229
 O     19  17  15     3.790302618091   143.64861443   105.11142662
 H     68  19  17     1.821503873881   100.78581641    88.61218149
 H     68  19  17     1.851353033272    93.55371849   337.94617648
 O     17  15   1     4.904558380243   115.83032095   164.13017588
 H     71  17  15     1.799511493756   110.30385801    72.90123232
 H     71  17  15     1.801693081203     9.79546986   308.44898104
 O     43  41  12     3.262446753417   166.24308337   170.49047623
 H     74  43  41     1.746949349696   129.82809394   148.65823047
 H     74  43  41     1.927613288008    91.79299679    27.07468453
 O     33  32  14     3.408481379298   157.10869996   236.61934074
 H     77  33  32     1.875118786201   126.64018614    21.85899636
 H     77  33  32     1.838966672776   126.77833651   163.58869732
 O     79  77  33     3.560717439406   165.29765619    87.09692148
 H     80  79  77     1.850098826951   109.81047382    92.26272621
 H     80  79  77     1.717468944515   124.45266017   222.96941516
 O     22  20  13     3.369069554254   167.94558481    49.54823589
 H     83  22  20     1.859532765273    93.02892554   165.27634417
 H     83  22  20     1.763530659683   137.67536339    49.32816343
 O     27  26   3     3.436860666578   146.76166882   282.44975088
 H     86  27  26     1.849423132785   120.40747959   171.53926489
 H     86  27  26     1.805257264867    89.48884007   277.20937269
 O     24  23  15     4.620602599155   134.17709048   247.48848295
 H     89  24  23     1.841586353855    88.91308859   278.66899553
 H     89  24  23     1.771107951001    62.86471262   183.53645924
 O     20  13  10     5.379615854487   134.21153996   118.12352638
 H     92  20  13     1.790559139601    97.81551135   320.71353274
 H     92  20  13     1.819247897727    10.58078677   118.35578858
 Q     57  56  28     6.589483428965    94.71845671   205.20570493
 Q     95  57  56     2.862732392318   103.01458382   121.56182403
 Q     96  95  57     1.582525761932    25.94162699    76.69418799
 Q     92  20  13     3.864524596393   102.29598723   191.98736850
 Q     98  92  20     2.839246698991   149.40409622   196.25387107
 Q     98  92  20     1.559338983034   168.26325172   133.13302727
 Q     97  96  95     5.835460838459   100.48285856   218.16229576
 Q    101  97  96     2.694500319049    20.04686081   321.78089819
 Q    101  97  96     1.510835748616    46.78229659   334.42818879
 Q     36  35  28    10.824469402340   130.62199621   264.63416221
 Q    104  36  35     2.851984297715    78.32815427   193.72802997
 Q    104  36  35     1.561970394466    68.86931394   166.87373345
 Q    102 101  97     9.431569937192    88.36861575   283.91849072
 Q    107 102 101     2.658744608419    71.75211885     6.76990488
 Q    108 107 102     1.529861402234    29.90119827   102.03641189
 Q     61  59  30     8.852071059186   149.16919680   285.97130736
 Q    110  61  59     2.882684154060   113.03098057   276.61715269
 Q    110  61  59     1.564140830113   130.79862614   254.31474513
 Q     71  17  15     3.474116437019   121.58660080   185.35482047
 Q    113  71  17     2.734493136382   147.51453976   261.86744044
 Q    114 113  71     1.531261306205    27.73794698   193.89117434
 Q     83  22  20     6.311176059114   121.22778978   257.72770278
 Q    116  83  22     2.658677450596    37.72843007    46.20876788
 Q    116  83  22     1.517557158398    61.33788957    74.11801293
 Q     72  71  17     6.056623850585   112.21666917   255.42536120
 Q    119  72  71     2.913183077443   106.31656717   195.98298936
 Q    120 119  72     1.608155829669    26.44684650   215.74660609
 Q     48  47  23     4.996137135175   171.49218569   167.63629125
 Q    122  48  47     2.967592130713    65.02960126   246.22672790
 Q    123 122  48     1.612037189246    25.91618404   328.22485007
 Q     59  30  29     6.120758478540   130.36793252   195.67608605
 Q    125  59  30     2.855988313968    34.45455362    51.37362349
 Q    125  59  30     1.542414798473    59.95342652    58.05478369
 Q     90  89  24     5.238769395380   155.55805904     7.96858278
 Q    128  90  89     3.012498486611   119.90012404     8.43575819
 Q    129 128  90     1.626592129479    24.29997864   176.13122405
 Q     99  98  92     8.053271401373    90.13870018   348.29636340
 Q    131  99  98     2.892207172893    80.47593324   230.60404629
 Q    131  99  98     1.584329981713    61.18637001   249.00885470
 Q    127 125  59     6.875357639754   137.76849132   196.37127733
 Q    134 127 125     2.847974652152   141.63291884   317.01656689
 Q    135 134 127     1.563569954941    25.29602365   317.43846071
 Q     76  74  43     7.239032484113   115.52377775   194.07704719
 Q    137  76  74     2.817276834207   105.33141896   206.95034876
 Q    137  76  74     1.553258323732    82.37486859   192.64040403
 Q    138 137  76     7.957228143953   113.02128488   110.67245313
 Q    140 138 137     2.912631402070   114.52726948   325.11423388
 Q    141 140 138     1.582074385493    24.83913731    37.62420745
 Q    108 107 102     7.112553622792   112.00096114   159.12377629
 Q    143 108 107     2.944275793913   135.90825201   199.49914062
 Q    144 143 108     1.546922933926    23.78303588   353.53067421
 Q     74  43  41     6.497278587532   126.52243143   292.43422955
 Q    146  74  43     2.906064570912   124.60269624   286.31307485
 Q    146  74  43     1.562084703105   126.35863837   256.73652000
 Q     91  89  24     5.353764563570   112.70281334   208.23150514
 Q    149  91  89     2.950273460673   140.61521467   288.01443628
 Q    149  91  89     1.605933698126   161.49930222   261.69332392
 Q     88  86  27     8.849993224224   151.13651169   218.61991594
 Q    152  88  86     3.031464714272   105.57211638   153.91253451
 Q    153 152  88     1.641344367069    23.28964017   315.09068260
 Q    110  61  59     7.735999643022    60.87156966   193.77508319
 Q    155 110  61     2.788931045084    49.38573906    55.77763714
 Q    155 110  61     1.561284366883    49.13521508    91.60087911
 Q    137  76  74     8.389383782102   122.15575031   357.11983443
 Q    158 137  76     3.186472770937    41.21955811   314.02191765
 Q    159 158 137     1.657043080851    20.47225043   249.18697526
 Q    145 144 143     3.822341908664   104.60109687   191.93292647
 Q    161 145 144     3.012083562325   131.76140724     3.40880972
 Q    161 145 144     1.638949355109   154.89111361   353.15896156
 Q    118 116  83     3.906663154650   108.46795752   182.42217917
 Q    164 118 116     2.984750493642   113.49971555    32.78845043
 Q    164 118 116     1.620102673598   135.81297338    40.54222110
 Q    152  88  86     4.984938509482    87.99742817   331.35025584
 Q    167 152  88     2.986723961691   144.31005404   134.52300257
 Q    168 167 152     1.608932850650    25.63542676   274.67763376
 Q    122  48  47     8.948027847521    78.61279134    30.11723626
 Q    170 122  48     2.885470104497    58.46498307    46.06468844
 Q    171 170 122     1.593432495066    25.71546523   263.21005876
 Q    106 104  36     4.353184213030    98.11564401    21.66854476
 Q    173 106 104     2.881692944832   137.30170024    58.82989021
 Q    173 106 104     1.577553517884   128.94165594    26.75562498
 Q    173 106 104     5.897187054100    96.56505132   165.31542006
 Q    176 173 106     2.848225420371    37.74426165   212.31574962
 Q    176 173 106     1.539170045491    26.23119748   169.44555136
 Q     37  35  28     6.490652230773   129.29750727    42.09700507
 Q    179  37  35     3.076367353750    90.67016461   178.19041160
 Q    179  37  35     1.617896950760    97.85329317   158.03674353
 Q     81  80  79    11.442038162116   128.18326632   280.01348807
 Q    182  81  80     2.819494190023    64.77589600   355.02045055
 Q    182  81  80     1.570747819550    57.51939108    24.12907620
 Q     74  43  41     3.382293051013    84.97785515   285.99621838
 Q    185  74  43     2.820064085433   134.98555991   100.52377072
 Q    185  74  43     1.590067269567   148.34829583    60.51530398
 Q    182  81  80     4.919244243337    45.08440263   197.08821137
 Q    188 182  81     2.919550430676   111.81912028   104.47304587
 Q    189 188 182     1.603485796657    25.62525756   181.29074995
 Q    147 146  74     7.491828731580   131.75647789   275.83877125
 Q    191 147 146     2.803044221497    40.78313038    82.23641988
 Q    191 147 146     1.564254980146    55.44850611    50.75415930
 Q     92  20  13     5.571680531502   102.45824827    58.93689350
 Q    194  92  20     2.727890202670    25.36597673   155.89762781
 Q    194  92  20     1.509653468328    51.20331606   166.54127406
 Q     63  62  26     4.218535839533   149.69380529   168.75851153
 Q    197  63  62     2.749730101423    70.66083813   189.96700141
 Q    197  63  62     1.557047184348    64.56083393   159.57951360
 Q     99  98  92     5.605578821753    86.36195516    37.86334251
 Q    200  99  98     2.884541753321   115.55436002   352.71514767
 Q    201 200  99     1.577440330187    25.00027381   133.95106627
 Q    104  36  35     6.622081416207    65.87451105    62.76172133
 Q    203 104  36     2.922789996052    47.11537442   170.95805838
 Q    204 203 104     1.619992458783    25.86331413   116.14620895
 Q    114 113  71     8.273915064597   106.82361794   327.39412404
 Q    206 114 113     2.976543619821    96.78939922    81.55954582
 Q    206 114 113     1.623625597407    74.57909925    90.43365637
 Q     90  89  24     4.071691125102   148.81803724   168.98461279
 Q    209  90  89     3.085871280359    56.48200060   118.16097257
 Q    210 209  90     1.655857361142    22.87993561    61.15803723
 Q    167 152  88     4.708566563661   103.03257122   229.22984633
 Q    212 167 152     2.916858246790    82.37977846   139.67962441
 Q    213 212 167     1.617786585676    25.88888016   194.60316440
 Q    141 140 138     5.995228755288   122.86052274   238.50337242
 Q    215 141 140     3.070615989194    52.48599296    62.18317303
 Q    215 141 140     1.659949892895    28.26956094    52.83340833
 Q    113  71  17     3.803188282731    89.81107528   147.41280479
 Q    218 113  71     2.988636383185   136.72024512    50.48687201
 Q    219 218 113     1.611594078411    22.94880629   184.40964249
 Q    143 108 107     4.985654828911    76.55943022   332.32362214
 Q    221 143 108     2.735929285565    76.93603791    38.91945194
 Q    221 143 108     1.519085946655    56.52160947    57.06644605
 Q    135 134 127     4.642192155819   123.27963718   135.22760085
 Q    224 135 134     2.696818625042    61.75233389    75.65816741
 Q    225 224 135     1.505270957153    30.41700915    51.25917323
 Q    194  92  20     5.527343955937    81.58192752    42.49765599
 Q    227 194  92     2.767916644928    69.05051798    79.18158638
 Q    228 227 194     1.536383374445    26.44897261   216.22686568
 Q    121 120 119     3.662267795477    87.23006454   262.60605536
 Q    230 121 120     2.918388201392   133.70113143    85.21162379
 Q    231 230 121     1.561169999643    25.53675307   160.47800920
 Q    115 114 113     3.610019959024   104.18368699   232.84907850
 Q    233 115 114     2.969035804758   131.52795434   188.11770867
 Q    234 233 115     1.626592129479    24.37780024   191.22709739
 Q    191 147 146     6.690084246494   130.54512178   101.10137812
 Q    236 191 147     2.866534535930    28.40212939   334.59139724
 Q    237 236 191     1.518498133319    26.04866622   185.12625204
 Q    109 108 107     6.402909731740   110.99515196   217.01112407
 Q    239 109 108     2.893256494194    24.42842090   311.86146040
 Q    240 239 109     1.581284166692    25.73221261   151.73359053
 Q    139 137  76     3.786060532131   101.64512908   255.54189069
 Q    242 139 137     2.804508933280   130.36736591   199.41275916
 Q    243 242 139     1.526122047050    28.31786071   172.78440864
 Q     69  68  19     4.918844961397   128.23871115   141.00202691
 Q    245  69  68     3.060539679696   124.53193070   344.02812164
 Q    245  69  68     1.642757960147   133.62989418    11.53382802
 Q    183 182  81     7.815656906313   121.85988856   296.79311277
 Q    248 183 182     2.933704726457    67.24095414   147.40366517
 Q    248 183 182     1.606711793751    42.80556337   150.98760757
 Q     89  24  23     3.552283039627    95.78640362    71.93827600
 Q    251  89  24     2.755697629892   122.40468745    89.81163969
 Q    252 251  89     1.486170789872    27.95729147   130.59826907
 Q    139 137  76     4.086879563790   122.47279254   350.83007198
 Q    254 139 137     2.988875349833   159.08418325   291.64037189
 Q    255 254 139     1.606489519171    21.84897228   131.36448667
 Q    117 116  83     3.622117501359    84.42883020   215.41055725
 Q    257 117 116     2.861547086244    97.51898392   107.51251670
 Q    258 257 117     1.580380575665    27.91789918   121.06483093
 Q    136 135 134     4.101576459697    96.53544702    88.26291023
 Q    260 136 135     2.839686877656   101.51348643    93.48864229
 Q    261 260 136     1.557964308376    25.89435101   244.54577366
 Q    216 215 141     3.759605275453   132.35344352   124.72807044
 Q    263 216 215     2.934009024265    66.70820806    95.82046478
 Q    263 216 215     1.592423674138    58.70291767   121.02926472
 Q    137  76  74     4.028309302411    72.28241402   308.06254555
 Q    266 137  76     3.053940094052   101.42504650    66.14138105
 Q    267 266 137     1.646883044451    22.80531346    40.55255261
 Q    165 164 118     9.139517392560   144.29146759   314.08009997
 Q    269 165 164     3.003713596847    27.03438263   169.80838006
 Q    269 165 164     1.591975104080    50.50411797   166.31662431
 Q    104  36  35     5.287925120155   103.17381240   356.67351010
 Q    272 104  36     2.864291258266    78.85669076    51.54686858
 Q    272 104  36     1.582187241675   104.19950381    49.19514774
 Q    229 228 227     4.189271805516   127.01654161   153.96263758
 Q    275 229 228     3.025273893854   139.38385846   111.66609981
 Q    275 229 228     1.626921410253   158.89965109    87.33682278
 Q    221 143 108     5.953387165947    80.49246686   242.44553524
 Q    278 221 143     2.892515836320   131.42447065   253.14077919
 Q    279 278 221     1.556129519801    25.28360727   342.76026657
 Q    192 191 147     4.596581594829   122.76059623    81.17902249
 Q    281 192 191     2.747001484939    72.53153550   137.71812814
 Q    282 281 192     1.515320001111    27.02114861   315.46047241
 Q    261 260 136     7.636224074694   106.37880727   182.57827695
 Q    284 261 260     2.943365990381   108.12882504    28.99750080
 Q    284 261 260     1.570747819550   114.05122453    52.56817003
 Q    148 146  74     4.040524375135    98.88552154   227.32228051
 Q    287 148 146     2.771720013990   116.12865898   272.36997529
 Q    287 148 146     1.546922933926   140.59465364   258.60602045
 Q    193 191 147     3.544130858599    82.41200200   273.73984782
 Q    290 193 191     3.089167627153   165.92304739   173.77496525
 Q    291 290 193     1.633165130919    21.34156083   180.51278341
 Q    127 125  59     3.511943025976   113.88551093   126.02240144
 Q    293 127 125     2.897203471679   156.31798640   148.07959416
 Q    294 293 127     1.572679090878    24.75134134   126.43626874
 Q     84  83  22     4.983147260418   148.68385116   153.02122100
 Q    296  84  83     2.799155839180   145.44195454     9.02947443
 Q    297 296  84     1.554407438577    27.17691317   350.15077864
 Q    250 248 183     3.845813221639   126.30094623    65.36724768
 Q    299 250 248     2.881011290666   150.76640320     7.54396328
 Q    300 299 250     1.583089801498    24.69251056   146.84931629
 Q    189 188 182     5.092136984002   132.68209715   237.07071094
 Q    302 189 188     2.810614270852    91.32823114     8.45153136
 Q    303 302 189     1.538125635493    28.28929145   120.29866051
 Q    103 101  97     6.612124468693   100.92538805   236.62458297
 Q    305 103 101     3.029991856709    14.40103979   233.24391711
 Q    306 305 103     1.628895697057    23.66181830   228.08142653
 Q    238 237 236     3.972472230457    88.45988415   123.64294933
 Q    308 238 237     2.922789996052   143.58297275   207.92391464
 Q    308 238 237     1.591414213705   162.39663112   169.78404721
 Q    114 113  71     4.764021696583   136.68161804    15.05031508
 Q    311 114 113     2.871699859670    66.39424421   162.80072035
 Q    311 114 113     1.597349630903    41.47959299   174.67370842
 Q    256 255 254     4.176722273933    89.05770924    98.85494323
 Q    314 256 255     3.078398093527   133.48421419   267.08039625
 Q    314 256 255     1.628347524167   149.90024086   237.54420460
 Q    208 206 114     3.361110484421   108.25920950   306.34560793
 Q    317 208 206     3.028813054977   143.91813096   161.88288414
 Q    318 317 208     1.620984122343    22.59677117   178.66659741
 Q    255 254 139     4.462355294312   129.81758430   295.06746869
 Q    320 255 254     2.787458147677    74.20339489   207.87023001
 Q    321 320 255     1.552108358132    27.75866515   323.54443593
 Q     37  35  28     3.827057018366   158.41388113   234.61108416
 Q    323  37  35     2.987321724924    87.65487496   237.95335303
 Q    323  37  35     1.623075644610    78.62386730   259.39286161
 Q     47  23  15     3.820566400451   104.08783987   354.06146298
 Q    326  47  23     2.967471792839   152.08917661   322.90819578
 Q    327 326  47     1.605822510831    23.17767219   205.30862901
 Q    318 317 208     4.164520813374   137.68092035    23.90345060
 Q    329 318 317     3.216811254701    97.32510517    31.51257001
 Q    330 329 318     1.679731629414    21.17899540   107.03078521
 Q     89  24  23     3.676088090327   128.33570930     1.97883371
 Q    332  89  24     2.942759298426   150.88359170   228.33000038
 Q    332  89  24     1.577100718357   168.23906041   270.88761243
 Q    116  83  22     4.706290757620   127.34772054   263.44548502
 Q    335 116  83     2.954627753161    63.61249928   344.55490557
 Q    336 335 116     1.606378370348    24.59507265   356.37200580
 Q    136 135 134     3.909039081562    93.31261766   211.36237592
 Q    338 136 135     3.010186037253   172.52836391    81.52640948
 Q    339 338 136     1.655857361142    25.88958917   124.71632421
 Q    221 143 108     5.291030700448   142.46871942   262.85917495
 Q    341 221 143     2.897758084224    50.31572455   251.96321260
 Q    342 341 221     1.606267213833    26.63459692   338.31139997
 Q     62  26   3     3.122111248050   116.77081993   216.72397549
 Q    344  62  26     2.905572996574   129.02748736   197.57461957
 Q    344  62  26     1.608488884624   154.19145987   205.95838777
 Q    283 282 281     3.721465268520   122.94977830   235.92567491
 Q    347 283 282     3.012794826114   137.10127559    45.73744075
 Q    348 347 283     1.613255116484    22.52732293   160.61967216
 Q    155 110  61     6.407815834929    54.31364179   245.41823100
 Q    350 155 110     3.025627996260   123.64286370   110.89619251
 Q    350 155 110     1.636441731145   114.69961055    85.14556541
 Q    147 146  74     6.337911571763   148.91409969   188.38292302
 Q    353 147 146     3.034231750991    62.39057607   219.39841172
 Q    353 147 146     1.637096264228    84.67393372   223.41494645
 Q    274 272 104     4.358103437381   123.96992775   197.61427640
 Q    356 274 272     2.917898703199   167.47220290    89.14716689
 Q    356 274 272     1.586019573728   166.16331184   222.98463424
 Q    236 191 147     6.736177904839   116.86808951   135.43827052
 Q    359 236 191     2.744400280354   141.27257778   145.19501480
 Q    359 236 191     1.541140888823   119.13565252   124.14826800
 Q    329 318 317     4.546863292545   109.21705568   206.76979283
 Q    362 329 318     2.877972869769   125.99864214   132.78482991
 Q    362 329 318     1.553832987381   128.24897274   162.75557443
 Q    316 314 256     4.848795698609   124.78006602   212.31860433
 Q    365 316 314     2.955111167391   154.47410310   232.86944251
 Q    365 316 314     1.575061509622   150.92386554   284.32984792
 Q    295 294 293     4.058646078664   114.03494995   247.23923631
 Q    368 295 294     2.979181868582   157.84703038     0.42202969
 Q    368 295 294     1.610707491036   169.99698415   271.64021070
 Q    260 136 135     5.613154662985   136.23449875   233.26089589
 Q    371 260 136     2.936077412978   169.08737965   215.46282749
 Q    372 371 260     1.552108358132    24.63181419   326.77578865
 Q    145 144 143     4.288679233487   101.92892885   104.27891757
 Q    374 145 144     2.935165068221   150.32885936   211.97980053
 Q    374 145 144     1.555326119177   152.25366882   257.89588033
 Q    224 135 134     5.420253740675    83.92159508   242.65668011
 Q    377 224 135     2.864041896732    91.38405364     0.74284408
 Q    377 224 135     1.569041782531   106.00152338   339.50074844
 Q    217 215 141     4.004703770788   102.69848427    53.46274868
 Q    380 217 215     2.973422671505   160.73673611   135.11751951
 Q    380 217 215     1.596678804403   147.53887137   178.93464506
 Q    270 269 165     6.516815853016    80.36963894    24.08562343
 Q    383 270 269     2.991443035684    74.87403491    86.63561114
 Q    384 383 270     1.626262782032    23.57516579   275.69864034
 Q    197  63  62     3.933445769010   117.26711462   257.14230062
 Q    386 197  63     2.850731889303    82.67212631   176.52447932
 Q    386 197  63     1.568017269342    73.94694671   151.95321107
 Q    156 155 110     4.082989357279   107.53069713   143.78025022
 Q    389 156 155     2.834967120916   132.26458673   240.75662386
 Q    389 156 155     1.546692067134   156.35066149   223.31027596
 Q     50  29   9     5.873887755967   119.65710063   173.04698785
 Q    392  50  29     3.012083562325    22.34870313   114.64976746
 Q    392  50  29     1.625384195916    45.04442303   113.29007152
 Q     44  16  15     3.637955948357   108.93212192    74.35800122
 Q    395  44  16     2.996393043993   140.48526982   229.12595054
 Q    395  44  16     1.637859555564   165.22926510   235.79922092
 Q    334 332 333     3.940475494543   116.46345995   161.52409763
 Q    398 334 332     3.002583945313   142.97330146   290.32180513
 Q    399 398 334     1.592984209083    25.01059818   190.49510850
 Q    151 149  91     3.687291044404    97.85427842   241.04616707
 Q    401 151 149     2.923278675206   145.29075399   148.08173832
 Q    402 401 151     1.595000503805    25.79182016   175.89221765
 Q    367 365 316     3.356751548242   108.90526020   115.75579335
 Q    404 367 365     2.717791485555   141.61838196   148.90365227
 Q    404 367 365     1.511899010407   160.83511181   105.29001172
 Q    304 303 302     3.812332209908   127.53901755   207.78504541
 Q    407 304 303     2.798900674563   142.35411230   140.20399860
 Q    408 407 304     1.562998871261    28.80059667   191.65266718
 Q    106 104  36     3.731718710304   122.25884765   270.26540893
 Q    410 106 104     2.945549046754   133.62334416    68.89184468
 Q    411 410 106     1.584893379185    23.65932470   196.79645737
 Q    387 386 197     4.275711572423   128.77092307   154.98512585
 Q    413 387 386     3.008762108111    78.71438732   180.48318423
 Q    413 387 386     1.595560133485    65.37895237   198.62450349
 Q    170 122  48     5.691339369932    82.56608404   245.97502970
 Q    416 170 122     3.102951027463    93.26436413    28.06838313
 Q    417 416 170     1.664461510320    21.26528311   274.40834031
 Q    411 410 106     4.580393657722   103.84999480    15.97017185
 Q    419 411 410     3.057679661634    75.79355345   198.13384646
 Q    420 419 411     1.602817538326    22.42628239    34.88511614
 Q    154 153 152     3.615950342979   115.61087169   118.00215171
 Q    422 154 153     2.963558151901   156.74923649   352.18110564
 Q    423 422 154     1.618338335832    25.31078858   208.88103343
 Q    277 275 229     6.563663884775    98.73264999   312.95061519
 Q    425 277 275     2.921812392548    19.88610788   258.47095908
 Q    425 277 275     1.588943943909    41.84302745   238.20620163
 Q    335 116  83     4.670682833456   166.67672393   349.24590292
 Q    428 335 337     2.828156833730    57.07251906   130.21654590
 Q    428 335 337     1.540445584980    49.66804570   163.48120704
 Q    186 185  74     6.675068043098   158.71751291    45.13021905
 Q    431 186 185     2.970779308200    73.83695820    94.86258459
 Q    432 431 186     1.605933698126    23.80729788   272.83282334
 Q    280 279 278     3.535000320917   106.26346227   271.78337049
 Q    434 280 279     2.932730761297   144.08175236    92.56052284
 Q    434 280 279     1.614361525719   167.53689865   120.84793037
 Q    267 266 137     4.005149604774   176.39829996    23.15833600
 Q    437 267 268     3.020844111565    95.30075044   173.10701116
 Q    437 267 268     1.650565170670    77.90146200   156.38833715
 Q    394 392  50     3.903142298773    78.16354029   245.43681004
 Q    440 394 392     2.821899632171   150.24642721   239.10569244
 Q    440 394 392     1.579250359848   176.14442474   199.81036989
 Q     41  12  10     3.674873601322   123.11458073   339.37459036
 Q    443  41  12     2.996214270481   131.24334783   349.89376558
 Q    444 443  41     1.632399644525    24.08363940   175.95703780
 Q    330 329 318     3.514890609094   109.57483882   243.95533875
 Q    446 330 329     2.956198560379    97.32145217    71.53255105
 Q    446 330 329     1.604153776606    84.26418412    91.73372088
 Q     39  38  26     4.193361477760   142.06682601    53.58003968
 Q    449  39  38     2.842766219891   156.36335939    53.20591039
 Q    449  39  38     1.561741752089   144.60774346     5.54383035
 Q    281 192 191     4.268731974178   115.44586869   232.99632046
 Q    452 281 192     2.944215149091    92.21136045    92.55556800
 Q    452 281 192     1.592535796911    72.43191223    78.48554843
 Q    371 260 136     3.883145809331    70.35709495   138.58466512
 Q    455 371 260     2.806227402042   119.56873999     4.77214972
 Q    455 371 260     1.544728306295   145.78983473   354.46973719
 Q    392  50  29     4.582887831358   151.79945825   251.06228197
 Q    458 392  50     2.947064106698    75.00902026    85.53795185
 Q    458 392  50     1.577779868917    54.72293733   101.46515296
 Q    160 159 158     4.325202929576    81.78710952    83.79078554
 Q    461 160 159     2.707127501284    94.57795043   271.50167577
 Q    462 461 160     1.500161683134    28.11955012   169.67489323
 Q    210 209  90     4.822542588222   136.10273345   172.42378564
 Q    464 210 209     2.517027248621    94.54917526   217.31809995
 Q    465 464 210     1.425209350610    32.18265917   319.73786147
 Q    213 212 167     4.458832739843   117.21864210    66.99672369
 Q    467 213 212     3.123483504177    68.42969184   184.34585657
 Q    467 213 212     1.639929555496    52.55676306   200.78525259
 Q    400 399 398     3.984544800416    79.68061599    89.66819982
 Q    470 400 399     2.859986724556   175.41017138   153.01609245
 Q    470 400 399     1.570861489472   157.25138359   275.10893374
 Q    265 263 216     4.002072339311   107.79156905    94.99169475
 Q    473 265 263     3.046036887898   122.81165085    77.34713918
 Q    473 265 263     1.613476459027   144.27715632    71.59659795
 Q    346 344  62     3.577676310413   101.42835605   211.30492525
 Q    476 346 344     2.665853743236   136.76799392   340.59112567
 Q    477 476 346     1.516615599654    29.46876134   175.64086463
 Q    291 290 292     5.519876774797   101.51002481   276.20356772
 Q    479 291 290     2.994127790796    83.24468779   317.41219789
 Q    479 291 290     1.605488902743   101.05364405   330.48559448
 Q    280 279 278     3.616542846521   111.71168819   130.91400607
 Q    482 280 279     2.777704580974   115.38357724    55.01998801
 Q    483 482 280     1.553028398733    27.99015892   171.21273269
 Q    270 269 165     4.204460164639   148.46765475   277.40648892
 Q    485 270 269     2.894490502821    72.07588670   176.85556292
 Q    485 270 269     1.606711793751    59.99461833   150.90883421
 Q    187 185  74     3.685402025992   113.09937800   235.14675456
 Q    488 187 185     2.950273460673   137.22458587   349.13572547
 Q    489 488 187     1.616240683186    25.31991442   233.27067971
 Q    440 394 392     3.590579112343    71.23427191   158.95386312
 Q    491 440 394     2.677882623982   103.83385322   180.67573338
 Q    491 440 394     1.515320001111   130.29264090   168.03760896
 Q    258 257 117     4.967679913551   128.38737107   302.41539907
 Q    494 258 257     2.971019711139    68.51542950   177.34340753
 Q    495 494 258     1.622415455181    24.15657553   338.37065954
 Q     56  28  26     3.840098337015   169.38649694   114.93920256
 Q    497  56  58     2.932791643596   147.51566145   299.99270058
 Q    497  56  58     1.605822510831   168.95241213   264.31563433
 Q    196 194  92     3.955716371141    94.81955074   117.33121411
 Q    500 196 194     2.668932947581   126.14540276   205.19974086
 Q    501 500 196     1.510126491516    30.30582006   167.95596375
 Q    231 230 121     4.423775824564   144.93815196   313.58676188
 Q    503 231 230     2.892886188961    72.60603717   357.86121763
 Q    504 503 231     1.562313295292    24.38632350    58.14581091
 Q    120 119  72     4.510867719105   149.59627592   335.68846114
 Q    506 120 119     2.812455985009    81.71046247    93.09299922
 Q    506 120 119     1.550266638874    62.65889318   112.33634179
 Q    179  37  35     4.296208309862    84.47365320   300.79620256
 Q    509 179  37     2.754206959946   137.15679929   341.05802213
 Q    510 509 179     1.496706045771    26.52916766   315.14115033
 Q    388 386 197     4.094997725926   100.61434427   199.49071554
 Q    512 388 386     2.891404493774   152.05456660    94.87676725
 Q    513 512 388     1.591077584570    26.05854119   210.71193240
 Q    348 347 283     4.070638532536   114.27526894    12.00782072
 Q    515 348 347     3.018538055651    70.55065544    75.86463520
 Q    515 348 347     1.617896950760    75.86100361    98.85231884
 Q    241 240 239     4.140958735683   118.92984658   215.03165840
 Q    518 241 240     2.672877169151   140.63101392   169.22837177
 Q    518 241 240     1.514377051424   161.28476307   213.86342931
 Q    210 209  90     4.738994598621   104.23229625   245.30704012
 Q    521 210 209     2.715819832827    85.10232775    60.27415600
 Q    522 521 210     1.499447377078    26.87251236   108.17060536
 Q    220 219 218     3.847530672486   123.67976609   194.83853911
 Q    524 220 219     2.881135239783   144.48832032   105.71895092
 Q    525 524 220     1.583879119444    26.05571734   192.54386691
 Q    124 123 122     3.970853785806   108.51108010   238.62609166
 Q    527 124 123     2.944700272698   137.86867237   352.05886664
 Q    527 124 123     1.594328688891   149.87065658    27.25821654
 Q    304 303 302     3.854763402280    91.32871088   120.54106670
 Q    530 304 303     2.822595561782   175.51426510   176.63696466
 Q    531 530 304     1.567903393219    26.48717313   122.33031814
 Q    433 432 431     3.534192066811   112.05904759   118.10315857
 Q    533 433 432     3.012854090517   160.97667986   201.75994145
 Q    534 533 433     1.604710214160    23.27399171   149.00206935
 Q    271 269 165     4.121292976657    96.45968775   281.00469231
 Q    536 271 269     3.108010690074   153.36312396   168.09337504
 Q    536 271 269     1.644604671613   170.07508569   120.93643703
 Q    403 402 401     3.958604150964   115.37857468   126.70615181
 Q    539 403 402     2.709237294104   149.85569715   111.26308013
 Q    540 539 403     1.515791255982    28.71004858   121.68649098
 Q    303 302 189     3.778554541311   113.89033938   335.88651711
 Q    542 303 302     2.906556062112    93.93965091   247.34498668
 Q    542 303 302     1.581284166692    73.19631177   232.59497196
 Q    298 297 296     3.452618081001    93.45237827   123.15427158
 Q    545 298 297     2.903175379729   136.68298155   116.48602684
 Q    545 298 297     1.580832435739   159.36038898   101.68220429
 Q    346 344  62     3.954768358919   106.39866465    90.41369070
 Q    548 346 344     3.069859959147   128.46836715   352.52309911
 Q    549 548 346     1.635459440358    22.53200066   168.13838771
 Q    174 173 106     4.136126608819   119.73994741   262.53106681
 Q    551 174 173     2.879895508555   143.70733360   179.37414552
 Q    552 551 174     1.575061509622    24.77532366   324.18694098
 Q    204 203 104     5.814647701547   140.39553358   249.93960020
 Q    554 204 203     2.953177035683    47.46147384   326.29157516
 Q    554 204 203     1.597461407932    37.50675130   294.34355581
 Q    375 374 145     3.426923387329    98.74825979   186.25061712
 Q    557 375 374     2.913183077443   121.60113126   155.26831175
 Q    558 557 375     1.579363417826    24.31682703   145.11299180
 Q    166 164 118     3.872140612935   108.26948298   202.07445695
 Q    560 166 164     3.128567032705   157.99914068   273.08193093
 Q    560 166 164     1.660595160127   154.79019446   325.65195217
 Q    501 500 196     4.083076818360   128.41931277   353.73985272
 Q    563 501 500     2.927856075590    76.46994264   184.70705901
 Q    563 501 500     1.599137125804    64.69614789   161.06533481
 Q    561 560 166     4.111316250015   144.38395912   212.70308326
 Q    566 561 560     2.829987131467    69.33693325   152.37298371
 Q    566 561 560     1.558308090729    50.97687084   132.99364977
 Q    384 383 270     3.812660045703   136.81577742    47.73937784
 Q    569 384 383     2.912631402070    72.65254135   132.22340686
 Q    570 569 384     1.573360150061    24.76996077    54.74353678
 Q    296  84  83     4.281220329150   120.65938630   261.65787591
 Q    572 296  84     3.047443400311   147.91079935   311.26102441
 Q    572 296  84     1.630539109982   144.25199760   349.31927301
 Q    100  98  99     4.093209621973    95.76385516   141.58759576
 Q    575 100  98     3.097652543800   132.94954186   339.44821420
 Q    575 100  98     1.643301326008   152.35191420   352.33655446
 Q    225 224 135     4.581640914263   133.36315690   213.98090642
 Q    578 225 224     2.834526209311    83.46642386   124.78357035
 Q    579 578 225     1.551533055707    26.85598758    27.70690376
 Q     65  20  13     3.384720547002    78.40868597   271.19692991
 Q    581  65  20     2.771269039727   133.70564802   208.95263960
 Q    582 581  65     1.537428968000    28.30967337   172.90115788
 Q    261 260 136     4.513439874515   156.86373385   136.21484229
 Q    584 261 260     2.874185857503    65.06660944   249.61842720
 Q    585 584 261     1.550381810423    24.49755200    52.78689540
 Q    171 170 122     4.905213636730   127.57995623    91.01798420
 Q    587 171 170     2.841698254686    59.97758939   180.91314430
 Q    587 171 170     1.571770552910    35.91658798   160.94981635
 Q    220 219 218     3.859855256487    84.47871629   252.02013691
 Q    590 220 219     2.770946870317   117.93323636   150.97334117
 Q    591 590 220     1.559338983034    27.69906590   181.02862161
 Q    200  99  98     4.704241590842    55.19007231   196.25332414
 Q    593 200  99     2.957225175507    72.02183343    57.85403312
 Q    593 200  99     1.632180868186    50.70127157    42.32527910
 Q    475 473 265     3.497882563427    85.54355184   269.53586400
 Q    596 475 473     2.889056922274   128.57963048   355.38563738
 Q    596 475 473     1.557047184348   145.87276222    23.35675147
 Q    537 536 271     4.215317845250   129.79011952    28.91912302
 Q    599 537 536     2.819810812803    91.01393014   201.43118241
 Q    599 537 536     1.533475207206    63.88753320   204.31989290
 Q    247 245  69     3.902318783457   111.92526210    36.33155146
 Q    602 247 245     2.955534089981   151.72359022   230.72884125
 Q    603 602 247     1.587932271387    26.15065317   192.68978336
 Q    103 101  97     3.975841874146    80.01008051   109.90233084
 Q    605 103 101     2.912018306856   131.70381884   136.14235149
 Q    605 103 101     1.569838163866   147.40488649   167.85209516
 Q    138 137  76     4.017079523099   154.72669120   108.36907861
 Q    608 138 137     3.034055207023    87.07434335    70.73551856
 Q    608 138 137     1.622745583469    69.26780265    85.12023902

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

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

-------------------------------------
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 final032.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   2532
Number of shells                            ...   1012
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            ...   2250
   # of shells in Aux-J                     ...    790
   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 (  0.3 sec) Dimension = 1012
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 820
Organizing shell pair data                  ... done (  2.2 sec)
Shell pair information
Total number of shell pairs                 ...    512578
Shell pairs after pre-screening             ...    205671
Total number of primitive shell pairs       ...    720882
Primitive shell pairs kept                  ...    244143
          la=0 lb=0:  54260 shell pairs
          la=1 lb=0:  59096 shell pairs
          la=1 lb=1:  16126 shell pairs
          la=2 lb=0:  30741 shell pairs
          la=2 lb=1:  17431 shell pairs
          la=2 lb=2:   4575 shell pairs
          la=3 lb=0:  12019 shell pairs
          la=3 lb=1:   7023 shell pairs
          la=3 lb=2:   3639 shell pairs
          la=3 lb=3:    761 shell pairs

Calculating one electron integrals          ... done (  1.1 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4297.981277109562 Eh

SHARK setup successfully completed in   6.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 289.6 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       .... 2250
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final032.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  310
 Basis Dimension        Dim             .... 2340
 Nuclear Repulsion      ENuc            ....   4297.9812771096 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.357e-06
Time for diagonalization                   ...    0.914 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.993 sec
Total time needed                          ...    1.943 sec

Time for model grid setup =    1.823 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 (   1.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.5 sec)
  promolecular density results
     # of electrons  =    309.973923763
     EX              =   -268.341525571
     EC              =    -10.553337745
     EX+EC           =   -278.894863316
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.0 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                  ...   401704
Total number of batches                      ...     6468
Average number of points per batch           ...       62
Average number of grid points per atom       ...      659
Time for grid setup =    6.112 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                  ...    51190
Total number of batches                      ...     1035
Average number of points per batch           ...       49
Average number of grid points per atom       ...       84
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                  ...   111887
Total number of batches                      ...     1930
Average number of points per batch           ...       57
Average number of grid points per atom       ...      183
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                  ...   239210
Total number of batches                      ...     3912
Average number of points per batch           ...       61
Average number of grid points per atom       ...      392
UseSFitting                                  ... on

Time for X-Grid setup             =   10.908 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.187 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2460.2717435654   0.000000000000 1.24475898  0.00119341  0.4033916 0.7000
  1  -2461.6844177782  -1.412674212787 0.86984751  0.00086364  0.1560649 0.7000
                               ***Turning on DIIS***
  2  -2462.1316834314  -0.447265653248 0.34089844  0.00063569  0.0351180 0.0000
  3  -2462.9433073984  -0.811623966965 0.83577934  0.00078969  0.0912416 0.0000
  4  -2463.0952769760  -0.151969577611 0.20840275  0.00020023  0.0177209 0.0000
  5  -2463.1002128757  -0.004935899728 0.05692928  0.00005919  0.0046065 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  -2463.10052636  -0.0003134849  0.000168  0.000168  0.013059  0.000019
               *** Restarting incremental Fock matrix formation ***
  7  -2463.10056940  -0.0000430355  0.000110  0.000244  0.014230  0.000045
  8  -2463.10057067  -0.0000012780  0.000132  0.000086  0.005052  0.000011
  9  -2463.10057712  -0.0000064468  0.000015  0.000050  0.004170  0.000010
 10  -2463.10057723  -0.0000001077  0.000015  0.000012  0.002264  0.000002
 11  -2463.10057727  -0.0000000394  0.000004  0.000011  0.002767  0.000003
 12  -2463.10057729  -0.0000000192  0.000003  0.000002  0.004026  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -54.532900321 Eh
New exchange energy                            =    -54.532815224 Eh
Exchange energy change after final integration =      0.000085098 Eh
Total energy after final integration           =  -2463.100492173 Eh
Final COS-X integration done in                =    63.624 sec

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

Total Energy       :        -2463.10049217 Eh          -67024.37185 eV

Components:
Nuclear Repulsion  :         4297.98127711 Eh          116954.01638 eV
Electronic Energy  :        -6761.08176928 Eh         -183978.38822 eV
One Electron Energy:       -12065.26368030 Eh         -328312.51583 eV
Two Electron Energy:         5304.18191101 Eh          144334.12760 eV
Max COSX asymmetry :            0.00003061 Eh               0.00083 eV

Virial components:
Potential Energy   :        -4746.12657974 Eh         -129148.67003 eV
Kinetic Energy     :         2283.02608757 Eh           62124.29818 eV
Virial Ratio       :            2.07887532


DFT components:
N(Alpha)           :      155.000343994791 electrons
N(Beta)            :      155.000343994791 electrons
N(Total)           :      310.000687989582 electrons
E(X)               :     -217.215208285044 Eh       
E(C)               :      -12.538566205271 Eh       
E(XC)              :     -229.753774490315 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.6765e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5615e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2192e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2298e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final032.orca.gbw) ****
             **** DENSITY final032.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final032.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final032.orca.gbw) ****
             **** DENSITY final032.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.197317      -522.3855 
   1   2.0000     -19.188077      -522.1341 
   2   2.0000     -19.182376      -521.9790 
   3   2.0000     -19.160494      -521.3835 
   4   2.0000     -19.159085      -521.3452 
   5   2.0000     -19.155336      -521.2432 
   6   2.0000     -19.154913      -521.2317 
   7   2.0000     -19.149893      -521.0951 
   8   2.0000     -19.149857      -521.0941 
   9   2.0000     -19.149051      -521.0722 
  10   2.0000     -19.147592      -521.0325 
  11   2.0000     -19.146652      -521.0069 
  12   2.0000     -19.143890      -520.9317 
  13   2.0000     -19.136504      -520.7307 
  14   2.0000     -19.136286      -520.7248 
  15   2.0000     -19.129955      -520.5526 
  16   2.0000     -19.128552      -520.5144 
  17   2.0000     -19.128387      -520.5099 
  18   2.0000     -19.123746      -520.3836 
  19   2.0000     -19.121190      -520.3140 
  20   2.0000     -19.121124      -520.3122 
  21   2.0000     -19.117607      -520.2165 
  22   2.0000     -19.114850      -520.1415 
  23   2.0000     -19.111790      -520.0582 
  24   2.0000     -19.109307      -519.9907 
  25   2.0000     -19.106259      -519.9077 
  26   2.0000     -19.104367      -519.8563 
  27   2.0000     -19.096462      -519.6411 
  28   2.0000     -10.217564      -278.0341 
  29   2.0000     -10.210531      -277.8427 
  30   2.0000     -10.156269      -276.3661 
  31   2.0000     -10.156015      -276.3592 
  32   2.0000      -1.079429       -29.3727 
  33   2.0000      -1.063297       -28.9338 
  34   2.0000      -1.059271       -28.8242 
  35   2.0000      -1.044495       -28.4222 
  36   2.0000      -1.042727       -28.3741 
  37   2.0000      -1.036716       -28.2105 
  38   2.0000      -1.036423       -28.2025 
  39   2.0000      -1.033819       -28.1317 
  40   2.0000      -1.033738       -28.1294 
  41   2.0000      -1.031608       -28.0715 
  42   2.0000      -1.023033       -27.8381 
  43   2.0000      -1.022489       -27.8234 
  44   2.0000      -1.021584       -27.7987 
  45   2.0000      -1.017163       -27.6784 
  46   2.0000      -1.015269       -27.6269 
  47   2.0000      -1.011476       -27.5237 
  48   2.0000      -1.006475       -27.3876 
  49   2.0000      -1.004109       -27.3232 
  50   2.0000      -1.003119       -27.2963 
  51   2.0000      -0.998842       -27.1799 
  52   2.0000      -0.996608       -27.1191 
  53   2.0000      -0.995706       -27.0945 
  54   2.0000      -0.994446       -27.0602 
  55   2.0000      -0.993404       -27.0319 
  56   2.0000      -0.992063       -26.9954 
  57   2.0000      -0.991937       -26.9920 
  58   2.0000      -0.979044       -26.6411 
  59   2.0000      -0.966237       -26.2926 
  60   2.0000      -0.797313       -21.6960 
  61   2.0000      -0.719925       -19.5901 
  62   2.0000      -0.628721       -17.1084 
  63   2.0000      -0.585054       -15.9201 
  64   2.0000      -0.581792       -15.8314 
  65   2.0000      -0.576977       -15.7003 
  66   2.0000      -0.574079       -15.6215 
  67   2.0000      -0.566723       -15.4213 
  68   2.0000      -0.566467       -15.4143 
  69   2.0000      -0.564724       -15.3669 
  70   2.0000      -0.563698       -15.3390 
  71   2.0000      -0.556249       -15.1363 
  72   2.0000      -0.550773       -14.9873 
  73   2.0000      -0.546017       -14.8579 
  74   2.0000      -0.539201       -14.6724 
  75   2.0000      -0.537981       -14.6392 
  76   2.0000      -0.535620       -14.5750 
  77   2.0000      -0.531143       -14.4531 
  78   2.0000      -0.529359       -14.4046 
  79   2.0000      -0.528088       -14.3700 
  80   2.0000      -0.526201       -14.3187 
  81   2.0000      -0.523779       -14.2527 
  82   2.0000      -0.522429       -14.2160 
  83   2.0000      -0.521963       -14.2033 
  84   2.0000      -0.521627       -14.1942 
  85   2.0000      -0.518335       -14.1046 
  86   2.0000      -0.515001       -14.0139 
  87   2.0000      -0.509917       -13.8756 
  88   2.0000      -0.504731       -13.7344 
  89   2.0000      -0.500629       -13.6228 
  90   2.0000      -0.496224       -13.5029 
  91   2.0000      -0.493356       -13.4249 
  92   2.0000      -0.483512       -13.1570 
  93   2.0000      -0.475219       -12.9314 
  94   2.0000      -0.463625       -12.6159 
  95   2.0000      -0.453293       -12.3347 
  96   2.0000      -0.450082       -12.2474 
  97   2.0000      -0.445109       -12.1120 
  98   2.0000      -0.434951       -11.8356 
  99   2.0000      -0.434242       -11.8163 
 100   2.0000      -0.429672       -11.6920 
 101   2.0000      -0.422955       -11.5092 
 102   2.0000      -0.422744       -11.5035 
 103   2.0000      -0.418638       -11.3917 
 104   2.0000      -0.418328       -11.3833 
 105   2.0000      -0.412919       -11.2361 
 106   2.0000      -0.409954       -11.1554 
 107   2.0000      -0.405617       -11.0374 
 108   2.0000      -0.403460       -10.9787 
 109   2.0000      -0.402958       -10.9650 
 110   2.0000      -0.400027       -10.8853 
 111   2.0000      -0.394122       -10.7246 
 112   2.0000      -0.392633       -10.6841 
 113   2.0000      -0.391344       -10.6490 
 114   2.0000      -0.390979       -10.6391 
 115   2.0000      -0.388427       -10.5696 
 116   2.0000      -0.386366       -10.5135 
 117   2.0000      -0.386077       -10.5057 
 118   2.0000      -0.382482       -10.4079 
 119   2.0000      -0.381761       -10.3883 
 120   2.0000      -0.380834       -10.3630 
 121   2.0000      -0.379103       -10.3159 
 122   2.0000      -0.375421       -10.2157 
 123   2.0000      -0.373049       -10.1512 
 124   2.0000      -0.366429        -9.9710 
 125   2.0000      -0.363705        -9.8969 
 126   2.0000      -0.353735        -9.6256 
 127   2.0000      -0.353206        -9.6112 
 128   2.0000      -0.349001        -9.4968 
 129   2.0000      -0.346927        -9.4404 
 130   2.0000      -0.345244        -9.3946 
 131   2.0000      -0.344840        -9.3836 
 132   2.0000      -0.344132        -9.3643 
 133   2.0000      -0.342662        -9.3243 
 134   2.0000      -0.339726        -9.2444 
 135   2.0000      -0.337176        -9.1750 
 136   2.0000      -0.335118        -9.1190 
 137   2.0000      -0.332539        -9.0489 
 138   2.0000      -0.329386        -8.9630 
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 1476   0.0000       3.876996       105.4984 
 1477   0.0000       3.878221       105.5318 
 1478   0.0000       3.880828       105.6027 
 1479   0.0000       3.882187       105.6397 
 1480   0.0000       3.885806       105.7381 
 1481   0.0000       3.886946       105.7692 
 1482   0.0000       3.889808       105.8470 
 1483   0.0000       3.891739       105.8996 
 1484   0.0000       3.894294       105.9691 
 1485   0.0000       3.897917       106.0677 
 1486   0.0000       3.899318       106.1058 
 1487   0.0000       3.902312       106.1873 
 1488   0.0000       3.906410       106.2988 
 1489   0.0000       3.907387       106.3254 
 1490   0.0000       3.910853       106.4197 
 1491   0.0000       3.914353       106.5150 
 1492   0.0000       3.915652       106.5503 
 1493   0.0000       3.920334       106.6777 
 1494   0.0000       3.921625       106.7128 
 1495   0.0000       3.924101       106.7802 
 1496   0.0000       3.925347       106.8141 
 1497   0.0000       3.929151       106.9176 
 1498   0.0000       3.933940       107.0480 
 1499   0.0000       3.935161       107.0812 
 1500   0.0000       3.937153       107.1354 
 1501   0.0000       3.939189       107.1908 
 1502   0.0000       3.941755       107.2606 
 1503   0.0000       3.943585       107.3104 
 1504   0.0000       3.946515       107.3901 
 1505   0.0000       3.948332       107.4396 
 1506   0.0000       3.949338       107.4669 
 1507   0.0000       3.952108       107.5423 
 1508   0.0000       3.954991       107.6208 
 1509   0.0000       3.956548       107.6631 
 1510   0.0000       3.957979       107.7021 
 1511   0.0000       3.961969       107.8107 
 1512   0.0000       3.964680       107.8844 
 1513   0.0000       3.965980       107.9198 
 1514   0.0000       3.969605       108.0185 
 1515   0.0000       3.969721       108.0216 
 1516   0.0000       3.974100       108.1408 
 1517   0.0000       3.977756       108.2402 
 1518   0.0000       3.978954       108.2729 
 1519   0.0000       3.981976       108.3551 
 1520   0.0000       3.983037       108.3840 
 1521   0.0000       3.987393       108.5025 
 1522   0.0000       3.990794       108.5950 
 1523   0.0000       3.991924       108.6258 
 1524   0.0000       3.996380       108.7470 
 1525   0.0000       3.999840       108.8412 
 1526   0.0000       4.001973       108.8992 
 1527   0.0000       4.003896       108.9515 
 1528   0.0000       4.005260       108.9887 
 1529   0.0000       4.007756       109.0566 
 1530   0.0000       4.011601       109.1612 
 1531   0.0000       4.015767       109.2746 
 1532   0.0000       4.016293       109.2889 
 1533   0.0000       4.018359       109.3451 
 1534   0.0000       4.022482       109.4573 
 1535   0.0000       4.022576       109.4598 
 1536   0.0000       4.025771       109.5468 
 1537   0.0000       4.027549       109.5952 
 1538   0.0000       4.028338       109.6166 
 1539   0.0000       4.031031       109.6899 
 1540   0.0000       4.034218       109.7767 
 1541   0.0000       4.035663       109.8160 
 1542   0.0000       4.037505       109.8661 
 1543   0.0000       4.038991       109.9065 
 1544   0.0000       4.041373       109.9714 
 1545   0.0000       4.042251       109.9953 
 1546   0.0000       4.042727       110.0082 
 1547   0.0000       4.047811       110.1465 
 1548   0.0000       4.048466       110.1643 
 1549   0.0000       4.049334       110.1880 
 1550   0.0000       4.053508       110.3016 
 1551   0.0000       4.056682       110.3879 
 1552   0.0000       4.057798       110.4183 
 1553   0.0000       4.060674       110.4966 
 1554   0.0000       4.061427       110.5170 
 1555   0.0000       4.063948       110.5856 
 1556   0.0000       4.067916       110.6936 
 1557   0.0000       4.070067       110.7522 
 1558   0.0000       4.070346       110.7597 
 1559   0.0000       4.071555       110.7927 
 1560   0.0000       4.075030       110.8872 
 1561   0.0000       4.076904       110.9382 
 1562   0.0000       4.079605       111.0117 
 1563   0.0000       4.080410       111.0336 
 1564   0.0000       4.082626       111.0939 
 1565   0.0000       4.084388       111.1419 
 1566   0.0000       4.086909       111.2104 
 1567   0.0000       4.087305       111.2212 
 1568   0.0000       4.091660       111.3397 
 1569   0.0000       4.096618       111.4746 
 1570   0.0000       4.097295       111.4931 
 1571   0.0000       4.099184       111.5445 
 1572   0.0000       4.103599       111.6646 
 1573   0.0000       4.106009       111.7302 
 1574   0.0000       4.106870       111.7536 
 1575   0.0000       4.107918       111.7821 
 1576   0.0000       4.109363       111.8215 
 1577   0.0000       4.113007       111.9206 
 1578   0.0000       4.114703       111.9667 
 1579   0.0000       4.116930       112.0274 
 1580   0.0000       4.121483       112.1512 
 1581   0.0000       4.123991       112.2195 
 1582   0.0000       4.124514       112.2337 
 1583   0.0000       4.126779       112.2954 
 1584   0.0000       4.127229       112.3076 
 1585   0.0000       4.131471       112.4230 
 1586   0.0000       4.132698       112.4564 
 1587   0.0000       4.135396       112.5298 
 1588   0.0000       4.136825       112.5687 
 1589   0.0000       4.138199       112.6061 
 1590   0.0000       4.142503       112.7232 
 1591   0.0000       4.143738       112.7568 
 1592   0.0000       4.147639       112.8630 
 1593   0.0000       4.149342       112.9093 
 1594   0.0000       4.151061       112.9561 
 1595   0.0000       4.151396       112.9652 
 1596   0.0000       4.156370       113.1006 
 1597   0.0000       4.159356       113.1818 
 1598   0.0000       4.160016       113.1998 
 1599   0.0000       4.164193       113.3135 
 1600   0.0000       4.166788       113.3841 
 1601   0.0000       4.169262       113.4514 
 1602   0.0000       4.171934       113.5241 
 1603   0.0000       4.176477       113.6477 
 1604   0.0000       4.179296       113.7244 
 1605   0.0000       4.181545       113.7856 
 1606   0.0000       4.182273       113.8054 
 1607   0.0000       4.183068       113.8271 
 1608   0.0000       4.184503       113.8661 
 1609   0.0000       4.190339       114.0249 
 1610   0.0000       4.193229       114.1035 
 1611   0.0000       4.198882       114.2574 
 1612   0.0000       4.200352       114.2974 
 1613   0.0000       4.204869       114.4203 
 1614   0.0000       4.206168       114.4556 
 1615   0.0000       4.209896       114.5571 
 1616   0.0000       4.211959       114.6132 
 1617   0.0000       4.218087       114.7800 
 1618   0.0000       4.221522       114.8735 
 1619   0.0000       4.222554       114.9015 
 1620   0.0000       4.225963       114.9943 
 1621   0.0000       4.232138       115.1623 
 1622   0.0000       4.235378       115.2505 
 1623   0.0000       4.238020       115.3224 
 1624   0.0000       4.238489       115.3351 
 1625   0.0000       4.241794       115.4251 
 1626   0.0000       4.247059       115.5683 
 1627   0.0000       4.250248       115.6551 
 1628   0.0000       4.253037       115.7310 
 1629   0.0000       4.258258       115.8731 
 1630   0.0000       4.263085       116.0044 
 1631   0.0000       4.267400       116.1219 
 1632   0.0000       4.269791       116.1869 
 1633   0.0000       4.272265       116.2542 
 1634   0.0000       4.275229       116.3349 
 1635   0.0000       4.276207       116.3615 
 1636   0.0000       4.281938       116.5175 
 1637   0.0000       4.287325       116.6640 
 1638   0.0000       4.290088       116.7392 
 1639   0.0000       4.292272       116.7987 
 1640   0.0000       4.294542       116.8604 
 1641   0.0000       4.298055       116.9560 
 1642   0.0000       4.302665       117.0815 
 1643   0.0000       4.306696       117.1912 
 1644   0.0000       4.309416       117.2652 
 1645   0.0000       4.311382       117.3187 
 1646   0.0000       4.321057       117.5819 
 1647   0.0000       4.325558       117.7044 
 1648   0.0000       4.327494       117.7571 
 1649   0.0000       4.331939       117.8780 
 1650   0.0000       4.335385       117.9718 
 1651   0.0000       4.340299       118.1055 
 1652   0.0000       4.342409       118.1630 
 1653   0.0000       4.346763       118.2814 
 1654   0.0000       4.348888       118.3392 
 1655   0.0000       4.350676       118.3879 
 1656   0.0000       4.354551       118.4934 
 1657   0.0000       4.360451       118.6539 
 1658   0.0000       4.371139       118.9447 
 1659   0.0000       4.375274       119.0572 
 1660   0.0000       4.379758       119.1793 
 1661   0.0000       4.390108       119.4609 
 1662   0.0000       4.391376       119.4954 
 1663   0.0000       4.397110       119.6514 
 1664   0.0000       4.405275       119.8736 
 1665   0.0000       4.408081       119.9500 
 1666   0.0000       4.418057       120.2214 
 1667   0.0000       4.422582       120.3446 
 1668   0.0000       4.426047       120.4389 
 1669   0.0000       4.431120       120.5769 
 1670   0.0000       4.432350       120.6104 
 1671   0.0000       4.447610       121.0256 
 1672   0.0000       4.454984       121.2263 
 1673   0.0000       4.456637       121.2713 
 1674   0.0000       4.463363       121.4543 
 1675   0.0000       4.467375       121.5635 
 1676   0.0000       4.469687       121.6264 
 1677   0.0000       4.472976       121.7159 
 1678   0.0000       4.484454       122.0282 
 1679   0.0000       4.487864       122.1210 
 1680   0.0000       4.491318       122.2150 
 1681   0.0000       4.494164       122.2924 
 1682   0.0000       4.500389       122.4618 
 1683   0.0000       4.508927       122.6942 
 1684   0.0000       4.510662       122.7414 
 1685   0.0000       4.519887       122.9924 
 1686   0.0000       4.522840       123.0727 
 1687   0.0000       4.524599       123.1206 
 1688   0.0000       4.527683       123.2045 
 1689   0.0000       4.547806       123.7521 
 1690   0.0000       4.555648       123.9655 
 1691   0.0000       4.557087       124.0046 
 1692   0.0000       4.567312       124.2829 
 1693   0.0000       4.569226       124.3350 
 1694   0.0000       4.573067       124.4395 
 1695   0.0000       4.580692       124.6470 
 1696   0.0000       4.582603       124.6990 
 1697   0.0000       4.587519       124.8327 
 1698   0.0000       4.596372       125.0736 
 1699   0.0000       4.601029       125.2004 
 1700   0.0000       4.605619       125.3253 
 1701   0.0000       4.610846       125.4675 
 1702   0.0000       4.620330       125.7256 
 1703   0.0000       4.624720       125.8450 
 1704   0.0000       4.629982       125.9882 
 1705   0.0000       4.633436       126.0822 
 1706   0.0000       4.634336       126.1067 
 1707   0.0000       4.641048       126.2893 
 1708   0.0000       4.649203       126.5112 
 1709   0.0000       4.651344       126.5695 
 1710   0.0000       4.657674       126.7417 
 1711   0.0000       4.662419       126.8709 
 1712   0.0000       4.667198       127.0009 
 1713   0.0000       4.675118       127.2164 
 1714   0.0000       4.682339       127.4129 
 1715   0.0000       4.688583       127.5828 
 1716   0.0000       4.698450       127.8513 
 1717   0.0000       4.699449       127.8785 
 1718   0.0000       4.700992       127.9205 
 1719   0.0000       4.704162       128.0068 
 1720   0.0000       4.707170       128.0886 
 1721   0.0000       4.709333       128.1475 
 1722   0.0000       4.713630       128.2644 
 1723   0.0000       4.719694       128.4294 
 1724   0.0000       4.728121       128.6587 
 1725   0.0000       4.729839       128.7055 
 1726   0.0000       4.730927       128.7351 
 1727   0.0000       4.733673       128.8098 
 1728   0.0000       4.736109       128.8761 
 1729   0.0000       4.739997       128.9819 
 1730   0.0000       4.742977       129.0630 
 1731   0.0000       4.750130       129.2576 
 1732   0.0000       4.755308       129.3985 
 1733   0.0000       4.756269       129.4247 
 1734   0.0000       4.758619       129.4886 
 1735   0.0000       4.762020       129.5812 
 1736   0.0000       4.764521       129.6492 
 1737   0.0000       4.770750       129.8187 
 1738   0.0000       4.775003       129.9344 
 1739   0.0000       4.777295       129.9968 
 1740   0.0000       4.780909       130.0951 
 1741   0.0000       4.783030       130.1529 
 1742   0.0000       4.785106       130.2094 
 1743   0.0000       4.787323       130.2697 
 1744   0.0000       4.789250       130.3221 
 1745   0.0000       4.791555       130.3849 
 1746   0.0000       4.797422       130.5445 
 1747   0.0000       4.799008       130.5876 
 1748   0.0000       4.800255       130.6216 
 1749   0.0000       4.803943       130.7219 
 1750   0.0000       4.807183       130.8101 
 1751   0.0000       4.808280       130.8399 
 1752   0.0000       4.810534       130.9013 
 1753   0.0000       4.813482       130.9815 
 1754   0.0000       4.815225       131.0289 
 1755   0.0000       4.819825       131.1541 
 1756   0.0000       4.823384       131.2509 
 1757   0.0000       4.826467       131.3348 
 1758   0.0000       4.829901       131.4283 
 1759   0.0000       4.830616       131.4478 
 1760   0.0000       4.832930       131.5107 
 1761   0.0000       4.838451       131.6610 
 1762   0.0000       4.840178       131.7079 
 1763   0.0000       4.841223       131.7364 
 1764   0.0000       4.845599       131.8555 
 1765   0.0000       4.845991       131.8661 
 1766   0.0000       4.847961       131.9197 
 1767   0.0000       4.852995       132.0567 
 1768   0.0000       4.856061       132.1401 
 1769   0.0000       4.859431       132.2318 
 1770   0.0000       4.863270       132.3363 
 1771   0.0000       4.864763       132.3769 
 1772   0.0000       4.867920       132.4629 
 1773   0.0000       4.872553       132.5889 
 1774   0.0000       4.875259       132.6625 
 1775   0.0000       4.875703       132.6746 
 1776   0.0000       4.877267       132.7172 
 1777   0.0000       4.879169       132.7689 
 1778   0.0000       4.882980       132.8726 
 1779   0.0000       4.886153       132.9590 
 1780   0.0000       4.889322       133.0452 
 1781   0.0000       4.895675       133.2181 
 1782   0.0000       4.897930       133.2795 
 1783   0.0000       4.899235       133.3150 
 1784   0.0000       4.902440       133.4022 
 1785   0.0000       4.908569       133.5690 
 1786   0.0000       4.911443       133.6471 
 1787   0.0000       4.913689       133.7083 
 1788   0.0000       4.918034       133.8265 
 1789   0.0000       4.918984       133.8523 
 1790   0.0000       4.926123       134.0466 
 1791   0.0000       4.931920       134.2044 
 1792   0.0000       4.935963       134.3144 
 1793   0.0000       4.938397       134.3806 
 1794   0.0000       4.941669       134.4697 
 1795   0.0000       4.943450       134.5181 
 1796   0.0000       4.948046       134.6432 
 1797   0.0000       4.952945       134.7765 
 1798   0.0000       4.955611       134.8490 
 1799   0.0000       4.960445       134.9806 
 1800   0.0000       4.962307       135.0312 
 1801   0.0000       4.966384       135.1422 
 1802   0.0000       4.970124       135.2439 
 1803   0.0000       4.971061       135.2695 
 1804   0.0000       4.973247       135.3289 
 1805   0.0000       4.979040       135.4866 
 1806   0.0000       4.980400       135.5236 
 1807   0.0000       4.984469       135.6343 
 1808   0.0000       4.986619       135.6928 
 1809   0.0000       4.988678       135.7488 
 1810   0.0000       5.000490       136.0702 
 1811   0.0000       5.006095       136.2228 
 1812   0.0000       5.008344       136.2840 
 1813   0.0000       5.011685       136.3749 
 1814   0.0000       5.013928       136.4359 
 1815   0.0000       5.015900       136.4896 
 1816   0.0000       5.019413       136.5852 
 1817   0.0000       5.030682       136.8918 
 1818   0.0000       5.032625       136.9447 
 1819   0.0000       5.036581       137.0523 
 1820   0.0000       5.039655       137.1360 
 1821   0.0000       5.044650       137.2719 
 1822   0.0000       5.048785       137.3844 
 1823   0.0000       5.056957       137.6068 
 1824   0.0000       5.061505       137.7306 
 1825   0.0000       5.070674       137.9801 
 1826   0.0000       5.072747       138.0365 
 1827   0.0000       5.080057       138.2354 
 1828   0.0000       5.085101       138.3726 
 1829   0.0000       5.086005       138.3972 
 1830   0.0000       5.096147       138.6732 
 1831   0.0000       5.098442       138.7357 
 1832   0.0000       5.102188       138.8376 
 1833   0.0000       5.107086       138.9709 
 1834   0.0000       5.110200       139.0556 
 1835   0.0000       5.113970       139.1582 
 1836   0.0000       5.114962       139.1852 
 1837   0.0000       5.119414       139.3063 
 1838   0.0000       5.126153       139.4897 
 1839   0.0000       5.133447       139.6882 
 1840   0.0000       5.136652       139.7754 
 1841   0.0000       5.141027       139.8945 
 1842   0.0000       5.153175       140.2250 
 1843   0.0000       5.160791       140.4323 
 1844   0.0000       5.171625       140.7271 
 1845   0.0000       5.172092       140.7398 
 1846   0.0000       5.176393       140.8568 
 1847   0.0000       5.180092       140.9575 
 1848   0.0000       5.183037       141.0376 
 1849   0.0000       5.189201       141.2053 
 1850   0.0000       5.194698       141.3549 
 1851   0.0000       5.199042       141.4731 
 1852   0.0000       5.206895       141.6868 
 1853   0.0000       5.209245       141.7508 
 1854   0.0000       5.223013       142.1254 
 1855   0.0000       5.225441       142.1915 
 1856   0.0000       5.232147       142.3740 
 1857   0.0000       5.246842       142.7738 
 1858   0.0000       5.248568       142.8208 
 1859   0.0000       5.258698       143.0964 
 1860   0.0000       5.267635       143.3396 
 1861   0.0000       5.273227       143.4918 
 1862   0.0000       5.284355       143.7946 
 1863   0.0000       5.286179       143.8442 
 1864   0.0000       5.289202       143.9265 
 1865   0.0000       5.302306       144.2831 
 1866   0.0000       5.304029       144.3300 
 1867   0.0000       5.310358       144.5022 
 1868   0.0000       5.312224       144.5530 
 1869   0.0000       5.320199       144.7700 
 1870   0.0000       5.326236       144.9343 
 1871   0.0000       5.331608       145.0804 
 1872   0.0000       5.335995       145.1998 
 1873   0.0000       5.339348       145.2911 
 1874   0.0000       5.346861       145.4955 
 1875   0.0000       5.348315       145.5350 
 1876   0.0000       5.365607       146.0056 
 1877   0.0000       5.378356       146.3525 
 1878   0.0000       5.383032       146.4798 
 1879   0.0000       5.391581       146.7124 
 1880   0.0000       5.396905       146.8572 
 1881   0.0000       5.407168       147.1365 
 1882   0.0000       5.420685       147.5043 
 1883   0.0000       5.429213       147.7364 
 1884   0.0000       5.436120       147.9243 
 1885   0.0000       5.444343       148.1481 
 1886   0.0000       5.449383       148.2853 
 1887   0.0000       5.461940       148.6269 
 1888   0.0000       5.468162       148.7963 
 1889   0.0000       5.473236       148.9343 
 1890   0.0000       5.482303       149.1811 
 1891   0.0000       5.493852       149.4953 
 1892   0.0000       5.497150       149.5850 
 1893   0.0000       5.503906       149.7689 
 1894   0.0000       5.510821       149.9571 
 1895   0.0000       5.528978       150.4511 
 1896   0.0000       5.538876       150.7205 
 1897   0.0000       5.547430       150.9532 
 1898   0.0000       5.569616       151.5570 
 1899   0.0000       5.619159       152.9051 
 1900   0.0000       5.622159       152.9867 
 1901   0.0000       5.630327       153.2090 
 1902   0.0000       5.639417       153.4563 
 1903   0.0000       5.642281       153.5343 
 1904   0.0000       5.656889       153.9318 
 1905   0.0000       5.663723       154.1177 
 1906   0.0000       5.667021       154.2075 
 1907   0.0000       5.670330       154.2975 
 1908   0.0000       5.677891       154.5033 
 1909   0.0000       5.683477       154.6553 
 1910   0.0000       5.686835       154.7466 
 1911   0.0000       5.705137       155.2447 
 1912   0.0000       5.723149       155.7348 
 1913   0.0000       5.726008       155.8126 
 1914   0.0000       5.740284       156.2011 
 1915   0.0000       5.747571       156.3994 
 1916   0.0000       5.775171       157.1504 
 1917   0.0000       5.784884       157.4147 
 1918   0.0000       5.792628       157.6254 
 1919   0.0000       5.794796       157.6844 
 1920   0.0000       5.797255       157.7513 
 1921   0.0000       5.803668       157.9258 
 1922   0.0000       5.808598       158.0600 
 1923   0.0000       5.828140       158.5917 
 1924   0.0000       5.837078       158.8350 
 1925   0.0000       5.846503       159.0914 
 1926   0.0000       5.851837       159.2366 
 1927   0.0000       5.856255       159.3568 
 1928   0.0000       5.870755       159.7514 
 1929   0.0000       5.877535       159.9359 
 1930   0.0000       5.883195       160.0899 
 1931   0.0000       5.887177       160.1982 
 1932   0.0000       5.915869       160.9790 
 1933   0.0000       5.938973       161.6077 
 1934   0.0000       5.940169       161.6402 
 1935   0.0000       5.948612       161.8700 
 1936   0.0000       5.954991       162.0435 
 1937   0.0000       5.967624       162.3873 
 1938   0.0000       5.977570       162.6579 
 1939   0.0000       5.980470       162.7369 
 1940   0.0000       5.985788       162.8816 
 1941   0.0000       5.995254       163.1392 
 1942   0.0000       5.999261       163.2482 
 1943   0.0000       6.005106       163.4072 
 1944   0.0000       6.010577       163.5561 
 1945   0.0000       6.017615       163.7476 
 1946   0.0000       6.020377       163.8228 
 1947   0.0000       6.022093       163.8695 
 1948   0.0000       6.022874       163.8907 
 1949   0.0000       6.028438       164.0421 
 1950   0.0000       6.029664       164.0755 
 1951   0.0000       6.036056       164.2494 
 1952   0.0000       6.037567       164.2905 
 1953   0.0000       6.037655       164.2930 
 1954   0.0000       6.040338       164.3660 
 1955   0.0000       6.049726       164.6214 
 1956   0.0000       6.054462       164.7503 
 1957   0.0000       6.060817       164.9232 
 1958   0.0000       6.063804       165.0045 
 1959   0.0000       6.067482       165.1046 
 1960   0.0000       6.076479       165.3494 
 1961   0.0000       6.080457       165.4576 
 1962   0.0000       6.085857       165.6046 
 1963   0.0000       6.095919       165.8784 
 1964   0.0000       6.099082       165.9645 
 1965   0.0000       6.101104       166.0195 
 1966   0.0000       6.109732       166.2543 
 1967   0.0000       6.111674       166.3071 
 1968   0.0000       6.116729       166.4447 
 1969   0.0000       6.120194       166.5390 
 1970   0.0000       6.123140       166.6191 
 1971   0.0000       6.123966       166.6416 
 1972   0.0000       6.132005       166.8603 
 1973   0.0000       6.136161       166.9734 
 1974   0.0000       6.137637       167.0136 
 1975   0.0000       6.143652       167.1773 
 1976   0.0000       6.146481       167.2543 
 1977   0.0000       6.153524       167.4459 
 1978   0.0000       6.159181       167.5998 
 1979   0.0000       6.162913       167.7014 
 1980   0.0000       6.173887       168.0000 
 1981   0.0000       6.177000       168.0847 
 1982   0.0000       6.179622       168.1561 
 1983   0.0000       6.184307       168.2836 
 1984   0.0000       6.185747       168.3227 
 1985   0.0000       6.197312       168.6374 
 1986   0.0000       6.199178       168.6882 
 1987   0.0000       6.211562       169.0252 
 1988   0.0000       6.215077       169.1208 
 1989   0.0000       6.217850       169.1963 
 1990   0.0000       6.222447       169.3214 
 1991   0.0000       6.228690       169.4913 
 1992   0.0000       6.240616       169.8158 
 1993   0.0000       6.250478       170.0841 
 1994   0.0000       6.258170       170.2935 
 1995   0.0000       6.277706       170.8251 
 1996   0.0000       6.293077       171.2433 
 1997   0.0000       6.295378       171.3059 
 1998   0.0000       6.305095       171.5704 
 1999   0.0000       6.311900       171.7555 
 2000   0.0000       6.319203       171.9543 
 2001   0.0000       6.331178       172.2801 
 2002   0.0000       6.338289       172.4736 
 2003   0.0000       6.348277       172.7454 
 2004   0.0000       6.359320       173.0459 
 2005   0.0000       6.366714       173.2471 
 2006   0.0000       6.371710       173.3830 
 2007   0.0000       6.386637       173.7892 
 2008   0.0000       6.389050       173.8549 
 2009   0.0000       6.390518       173.8948 
 2010   0.0000       6.394742       174.0098 
 2011   0.0000       6.404292       174.2696 
 2012   0.0000       6.411508       174.4660 
 2013   0.0000       6.414325       174.5427 
 2014   0.0000       6.426003       174.8604 
 2015   0.0000       6.434024       175.0787 
 2016   0.0000       6.443662       175.3410 
 2017   0.0000       6.455956       175.6755 
 2018   0.0000       6.458667       175.7493 
 2019   0.0000       6.464866       175.9180 
 2020   0.0000       6.476898       176.2453 
 2021   0.0000       6.484134       176.4422 
 2022   0.0000       6.491444       176.6412 
 2023   0.0000       6.502353       176.9380 
 2024   0.0000       6.506754       177.0578 
 2025   0.0000       6.513721       177.2474 
 2026   0.0000       6.515271       177.2895 
 2027   0.0000       6.517032       177.3375 
 2028   0.0000       6.522989       177.4995 
 2029   0.0000       6.533135       177.7756 
 2030   0.0000       6.536143       177.8575 
 2031   0.0000       6.542517       178.0309 
 2032   0.0000       6.544404       178.0823 
 2033   0.0000       6.545957       178.1245 
 2034   0.0000       6.549261       178.2145 
 2035   0.0000       6.553649       178.3339 
 2036   0.0000       6.554580       178.3592 
 2037   0.0000       6.556311       178.4063 
 2038   0.0000       6.562230       178.5674 
 2039   0.0000       6.564513       178.6295 
 2040   0.0000       6.565566       178.6581 
 2041   0.0000       6.571558       178.8212 
 2042   0.0000       6.572925       178.8584 
 2043   0.0000       6.575687       178.9336 
 2044   0.0000       6.579927       179.0489 
 2045   0.0000       6.581976       179.1047 
 2046   0.0000       6.589435       179.3076 
 2047   0.0000       6.590457       179.3355 
 2048   0.0000       6.593924       179.4298 
 2049   0.0000       6.596495       179.4998 
 2050   0.0000       6.600542       179.6099 
 2051   0.0000       6.603450       179.6890 
 2052   0.0000       6.605000       179.7312 
 2053   0.0000       6.606079       179.7606 
 2054   0.0000       6.611720       179.9140 
 2055   0.0000       6.616432       180.0423 
 2056   0.0000       6.617859       180.0811 
 2057   0.0000       6.620370       180.1494 
 2058   0.0000       6.621291       180.1745 
 2059   0.0000       6.622333       180.2028 
 2060   0.0000       6.625634       180.2927 
 2061   0.0000       6.626361       180.3124 
 2062   0.0000       6.630768       180.4324 
 2063   0.0000       6.632333       180.4750 
 2064   0.0000       6.633692       180.5119 
 2065   0.0000       6.637787       180.6234 
 2066   0.0000       6.641546       180.7256 
 2067   0.0000       6.642876       180.7618 
 2068   0.0000       6.645953       180.8456 
 2069   0.0000       6.648639       180.9187 
 2070   0.0000       6.649553       180.9435 
 2071   0.0000       6.650941       180.9813 
 2072   0.0000       6.651705       181.0021 
 2073   0.0000       6.656062       181.1207 
 2074   0.0000       6.656862       181.1424 
 2075   0.0000       6.661849       181.2781 
 2076   0.0000       6.664882       181.3607 
 2077   0.0000       6.664943       181.3623 
 2078   0.0000       6.668237       181.4520 
 2079   0.0000       6.669204       181.4783 
 2080   0.0000       6.670713       181.5193 
 2081   0.0000       6.671768       181.5480 
 2082   0.0000       6.672753       181.5749 
 2083   0.0000       6.675257       181.6430 
 2084   0.0000       6.676799       181.6849 
 2085   0.0000       6.681540       181.8139 
 2086   0.0000       6.682808       181.8484 
 2087   0.0000       6.685705       181.9273 
 2088   0.0000       6.688473       182.0026 
 2089   0.0000       6.692419       182.1100 
 2090   0.0000       6.694602       182.1694 
 2091   0.0000       6.698430       182.2735 
 2092   0.0000       6.701877       182.3673 
 2093   0.0000       6.704219       182.4311 
 2094   0.0000       6.707618       182.5236 
 2095   0.0000       6.712490       182.6561 
 2096   0.0000       6.715905       182.7491 
 2097   0.0000       6.717403       182.7898 
 2098   0.0000       6.717742       182.7991 
 2099   0.0000       6.719464       182.8459 
 2100   0.0000       6.719967       182.8596 
 2101   0.0000       6.721843       182.9106 
 2102   0.0000       6.725012       182.9969 
 2103   0.0000       6.733009       183.2145 
 2104   0.0000       6.733359       183.2240 
 2105   0.0000       6.739304       183.3858 
 2106   0.0000       6.741249       183.4387 
 2107   0.0000       6.741935       183.4574 
 2108   0.0000       6.745671       183.5590 
 2109   0.0000       6.747587       183.6112 
 2110   0.0000       6.748256       183.6294 
 2111   0.0000       6.749986       183.6765 
 2112   0.0000       6.753549       183.7734 
 2113   0.0000       6.755361       183.8227 
 2114   0.0000       6.760460       183.9615 
 2115   0.0000       6.762596       184.0196 
 2116   0.0000       6.764192       184.0630 
 2117   0.0000       6.764540       184.0725 
 2118   0.0000       6.769059       184.1955 
 2119   0.0000       6.770273       184.2285 
 2120   0.0000       6.774198       184.3353 
 2121   0.0000       6.776744       184.4046 
 2122   0.0000       6.780396       184.5040 
 2123   0.0000       6.783338       184.5840 
 2124   0.0000       6.784639       184.6194 
 2125   0.0000       6.786973       184.6829 
 2126   0.0000       6.790360       184.7751 
 2127   0.0000       6.793256       184.8539 
 2128   0.0000       6.797170       184.9604 
 2129   0.0000       6.797221       184.9618 
 2130   0.0000       6.804354       185.1559 
 2131   0.0000       6.806658       185.2186 
 2132   0.0000       6.808433       185.2669 
 2133   0.0000       6.811864       185.3602 
 2134   0.0000       6.812312       185.3724 
 2135   0.0000       6.814359       185.4281 
 2136   0.0000       6.818620       185.5441 
 2137   0.0000       6.818992       185.5542 
 2138   0.0000       6.821621       185.6257 
 2139   0.0000       6.822345       185.6455 
 2140   0.0000       6.825975       185.7442 
 2141   0.0000       6.828748       185.8197 
 2142   0.0000       6.831176       185.8858 
 2143   0.0000       6.832146       185.9121 
 2144   0.0000       6.835086       185.9922 
 2145   0.0000       6.837620       186.0611 
 2146   0.0000       6.840868       186.1495 
 2147   0.0000       6.843682       186.2260 
 2148   0.0000       6.844575       186.2503 
 2149   0.0000       6.845862       186.2854 
 2150   0.0000       6.848156       186.3478 
 2151   0.0000       6.850327       186.4069 
 2152   0.0000       6.851854       186.4484 
 2153   0.0000       6.855773       186.5551 
 2154   0.0000       6.857426       186.6000 
 2155   0.0000       6.860807       186.6921 
 2156   0.0000       6.861292       186.7053 
 2157   0.0000       6.867144       186.8645 
 2158   0.0000       6.869597       186.9312 
 2159   0.0000       6.871839       186.9923 
 2160   0.0000       6.875144       187.0822 
 2161   0.0000       6.876771       187.1265 
 2162   0.0000       6.881754       187.2621 
 2163   0.0000       6.883053       187.2974 
 2164   0.0000       6.890370       187.4965 
 2165   0.0000       6.891991       187.5406 
 2166   0.0000       6.894680       187.6138 
 2167   0.0000       6.897900       187.7014 
 2168   0.0000       6.899629       187.7485 
 2169   0.0000       6.904035       187.8683 
 2170   0.0000       6.907188       187.9541 
 2171   0.0000       6.912665       188.1032 
 2172   0.0000       6.915438       188.1786 
 2173   0.0000       6.917090       188.2236 
 2174   0.0000       6.922985       188.3840 
 2175   0.0000       6.925548       188.4537 
 2176   0.0000       6.931524       188.6164 
 2177   0.0000       6.934705       188.7029 
 2178   0.0000       6.939696       188.8387 
 2179   0.0000       6.942050       188.9028 
 2180   0.0000       6.945971       189.0095 
 2181   0.0000       6.950850       189.1423 
 2182   0.0000       6.953745       189.2210 
 2183   0.0000       6.960349       189.4007 
 2184   0.0000       6.964132       189.5037 
 2185   0.0000       6.975763       189.8202 
 2186   0.0000       6.978348       189.8905 
 2187   0.0000       6.983051       190.0185 
 2188   0.0000       6.985029       190.0723 
 2189   0.0000       6.992800       190.2838 
 2190   0.0000       6.998403       190.4362 
 2191   0.0000       7.003197       190.5667 
 2192   0.0000       7.009823       190.7470 
 2193   0.0000       7.012486       190.8194 
 2194   0.0000       7.020072       191.0259 
 2195   0.0000       7.032920       191.3755 
 2196   0.0000       7.038031       191.5146 
 2197   0.0000       7.041737       191.6154 
 2198   0.0000       7.044183       191.6820 
 2199   0.0000       7.065071       192.2504 
 2200   0.0000       7.075480       192.5336 
 2201   0.0000       7.082468       192.7238 
 2202   0.0000       7.091263       192.9631 
 2203   0.0000       7.098461       193.1590 
 2204   0.0000       7.110046       193.4742 
 2205   0.0000       7.116799       193.6580 
 2206   0.0000       7.122095       193.8021 
 2207   0.0000       7.123502       193.8403 
 2208   0.0000       7.131611       194.0610 
 2209   0.0000       7.133567       194.1142 
 2210   0.0000       7.158121       194.7824 
 2211   0.0000       7.170980       195.1323 
 2212   0.0000       7.176349       195.2784 
 2213   0.0000       7.190945       195.6755 
 2214   0.0000       7.195501       195.7995 
 2215   0.0000       7.196716       195.8326 
 2216   0.0000       7.222891       196.5449 
 2217   0.0000       7.228654       196.7017 
 2218   0.0000       7.238839       196.9788 
 2219   0.0000       7.249171       197.2600 
 2220   0.0000       7.255567       197.4340 
 2221   0.0000       7.257375       197.4832 
 2222   0.0000       7.260750       197.5750 
 2223   0.0000       7.272069       197.8830 
 2224   0.0000       7.279173       198.0764 
 2225   0.0000       7.280949       198.1247 
 2226   0.0000       7.285997       198.2621 
 2227   0.0000       7.290222       198.3770 
 2228   0.0000       7.295067       198.5089 
 2229   0.0000       7.296807       198.5562 
 2230   0.0000       7.304931       198.7773 
 2231   0.0000       7.306082       198.8086 
 2232   0.0000       7.307408       198.8447 
 2233   0.0000       7.321620       199.2314 
 2234   0.0000       7.332610       199.5305 
 2235   0.0000       7.345519       199.8817 
 2236   0.0000       7.350834       200.0264 
 2237   0.0000       7.352952       200.0840 
 2238   0.0000       7.359159       200.2529 
 2239   0.0000       7.361523       200.3172 
 2240   0.0000       7.363624       200.3744 
 2241   0.0000       7.373749       200.6499 
 2242   0.0000       7.375190       200.6891 
 2243   0.0000       7.377316       200.7470 
 2244   0.0000       7.379373       200.8029 
 2245   0.0000       7.383869       200.9253 
 2246   0.0000       7.390344       201.1015 
 2247   0.0000       7.394362       201.2108 
 2248   0.0000       7.399689       201.3558 
 2249   0.0000       7.401870       201.4151 
 2250   0.0000       7.409990       201.6361 
 2251   0.0000       7.411203       201.6691 
 2252   0.0000       7.416858       201.8230 
 2253   0.0000       7.421563       201.9510 
 2254   0.0000       7.425513       202.0585 
 2255   0.0000       7.428627       202.1432 
 2256   0.0000       7.434810       202.3115 
 2257   0.0000       7.447299       202.6513 
 2258   0.0000       7.451800       202.7738 
 2259   0.0000       7.456974       202.9146 
 2260   0.0000       7.473351       203.3602 
 2261   0.0000       7.476257       203.4393 
 2262   0.0000       7.482210       203.6013 
 2263   0.0000       7.496576       203.9922 
 2264   0.0000       7.511252       204.3915 
 2265   0.0000       7.527541       204.8348 
 2266   0.0000       7.536715       205.0844 
 2267   0.0000       7.542861       205.2517 
 2268   0.0000       7.548188       205.3966 
 2269   0.0000       7.553813       205.5497 
 2270   0.0000       7.560298       205.7262 
 2271   0.0000       7.583858       206.3673 
 2272   0.0000       7.598777       206.7732 
 2273   0.0000       7.603204       206.8937 
 2274   0.0000       7.608693       207.0431 
 2275   0.0000       7.621526       207.3923 
 2276   0.0000       7.627418       207.5526 
 2277   0.0000       7.679524       208.9705 
 2278   0.0000       7.747965       210.8328 
 2279   0.0000       7.813903       212.6271 
 2280   0.0000       7.968131       216.8239 
 2281   0.0000       8.014649       218.0897 
 2282   0.0000       8.034346       218.6257 
 2283   0.0000       8.049810       219.0465 
 2284   0.0000       8.065005       219.4600 
 2285   0.0000       8.068952       219.5673 
 2286   0.0000       8.094923       220.2740 
 2287   0.0000       8.100900       220.4367 
 2288   0.0000       8.122347       221.0203 
 2289   0.0000       8.148008       221.7186 
 2290   0.0000       8.152443       221.8392 
 2291   0.0000       8.157358       221.9730 
 2292   0.0000       8.173277       222.4062 
 2293   0.0000       8.192436       222.9275 
 2294   0.0000       8.207121       223.3271 
 2295   0.0000       8.222484       223.7452 
 2296   0.0000       8.228650       223.9130 
 2297   0.0000       8.231682       223.9955 
 2298   0.0000       8.238804       224.1893 
 2299   0.0000       8.249883       224.4907 
 2300   0.0000       8.266993       224.9563 
 2301   0.0000       8.286576       225.4892 
 2302   0.0000       8.290596       225.5986 
 2303   0.0000       8.319679       226.3900 
 2304   0.0000       8.323735       226.5003 
 2305   0.0000       8.357508       227.4194 
 2306   0.0000       8.440726       229.6838 
 2307   0.0000       8.526524       232.0185 
 2308   0.0000      13.038539       354.7967 
 2309   0.0000      13.063748       355.4827 
 2310   0.0000      13.119852       357.0093 
 2311   0.0000      13.169690       358.3655 
 2312   0.0000      13.211009       359.4898 
 2313   0.0000      13.359790       363.5384 
 2314   0.0000      13.400098       364.6352 
 2315   0.0000      13.428916       365.4194 
 2316   0.0000      13.466633       366.4457 
 2317   0.0000      13.478221       366.7610 
 2318   0.0000      13.496372       367.2550 
 2319   0.0000      13.514325       367.7435 
 2320   0.0000      13.672642       372.0515 
 2321   0.0000      13.783446       375.0666 
 2322   0.0000      13.865013       377.2862 
 2323   0.0000      13.913988       378.6188 
 2324   0.0000      13.995196       380.8287 
 2325   0.0000      14.017480       381.4350 
 2326   0.0000      14.105083       383.8188 
 2327   0.0000      14.180159       385.8617 
 2328   0.0000      14.246882       387.6774 
 2329   0.0000      14.256922       387.9506 
 2330   0.0000      14.319236       389.6462 
 2331   0.0000      14.533475       395.4760 
 2332   0.0000      14.573682       396.5701 
 2333   0.0000      14.969245       407.3339 
 2334   0.0000      15.071915       410.1276 
 2335   0.0000      15.372523       418.3076 
 2336   0.0000      15.807237       430.1368 
 2337   0.0000      16.079191       437.5370 
 2338   0.0000      16.692967       454.2387 
 2339   0.0000      17.361276       472.4243 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.265324
   1 H :    0.219114
   2 H :    0.208461
   3 C :   -0.033369
   4 H :    0.151201
   5 H :    0.150210
   6 C :   -0.281875
   7 H :    0.147160
   8 H :    0.134947
   9 C :   -0.118153
  10 H :    0.167547
  11 H :    0.138219
  12 O :   -0.587047
  13 H :    0.275906
  14 O :   -0.580466
  15 H :    0.267323
  16 O :   -0.631671
  17 H :    0.363778
  18 H :    0.261898
  19 O :   -0.600832
  20 H :    0.257128
  21 H :    0.327245
  22 O :   -0.510374
  23 H :    0.182968
  24 H :    0.336532
  25 O :   -0.492597
  26 H :    0.279490
  27 H :    0.196742
  28 O :   -0.585250
  29 H :    0.250300
  30 H :    0.295559
  31 O :   -0.523722
  32 H :    0.291474
  33 H :    0.255247
  34 O :   -0.491075
  35 H :    0.236866
  36 H :    0.291524
  37 O :   -0.549825
  38 H :    0.277400
  39 H :    0.260730
  40 O :   -0.567006
  41 H :    0.200450
  42 H :    0.315533
  43 O :   -0.562761
  44 H :    0.273026
  45 H :    0.290356
  46 O :   -0.716140
  47 H :    0.332967
  48 H :    0.365091
  49 O :   -0.605176
  50 H :    0.279613
  51 H :    0.293324
  52 O :   -0.679744
  53 H :    0.373763
  54 H :    0.352552
  55 O :   -0.647257
  56 H :    0.342965
  57 H :    0.283502
  58 O :   -0.615796
  59 H :    0.293079
  60 H :    0.342099
  61 O :   -0.664590
  62 H :    0.338919
  63 H :    0.313814
  64 O :   -0.601494
  65 H :    0.312201
  66 H :    0.276645
  67 O :   -0.523341
  68 H :    0.312084
  69 H :    0.260826
  70 O :   -0.669402
  71 H :    0.315128
  72 H :    0.309884
  73 O :   -0.495372
  74 H :    0.206598
  75 H :    0.324673
  76 O :   -0.562487
  77 H :    0.264134
  78 H :    0.314474
  79 O :   -0.491247
  80 H :    0.301397
  81 H :    0.200952
  82 O :   -0.539122
  83 H :    0.299309
  84 H :    0.279337
  85 O :   -0.468276
  86 H :    0.227819
  87 H :    0.252873
  88 O :   -0.644544
  89 H :    0.359384
  90 H :    0.291223
  91 O :   -0.603823
  92 H :    0.296593
  93 H :    0.287600
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.580214
   1 H :    0.190723
   2 H :    0.141388
   3 C :   -0.469892
   4 H :    0.213787
   5 H :    0.164680
   6 C :   -0.384282
   7 H :    0.159920
   8 H :    0.205842
   9 C :   -0.628744
  10 H :    0.167373
  11 H :    0.165687
  12 O :    0.264243
  13 H :   -0.041626
  14 O :    0.310141
  15 H :   -0.032326
  16 O :    0.247496
  17 H :   -0.108012
  18 H :   -0.124737
  19 O :    0.223160
  20 H :   -0.134075
  21 H :   -0.090749
  22 O :    0.279789
  23 H :   -0.122845
  24 H :   -0.109428
  25 O :    0.258048
  26 H :   -0.123779
  27 H :   -0.127840
  28 O :    0.278812
  29 H :   -0.163856
  30 H :   -0.180272
  31 O :    0.211083
  32 H :   -0.147918
  33 H :   -0.063238
  34 O :    0.288760
  35 H :   -0.149182
  36 H :   -0.057117
  37 O :    0.286128
  38 H :   -0.135581
  39 H :   -0.154601
  40 O :    0.192005
  41 H :   -0.121571
  42 H :   -0.137965
  43 O :    0.221358
  44 H :   -0.108840
  45 H :   -0.055089
  46 O :    0.156621
  47 H :   -0.145176
  48 H :   -0.084253
  49 O :    0.129387
  50 H :   -0.170911
  51 H :   -0.083618
  52 O :    0.184581
  53 H :   -0.047432
  54 H :   -0.011836
  55 O :    0.139382
  56 H :   -0.076373
  57 H :   -0.116579
  58 O :    0.205684
  59 H :   -0.054061
  60 H :   -0.052430
  61 O :    0.163611
  62 H :   -0.046557
  63 H :   -0.178793
  64 O :    0.144577
  65 H :   -0.086744
  66 H :   -0.104390
  67 O :    0.258946
  68 H :   -0.089785
  69 H :   -0.078087
  70 O :    0.204483
  71 H :   -0.126504
  72 H :   -0.226745
  73 O :    0.269418
  74 H :   -0.168047
  75 H :    0.008770
  76 O :    0.226182
  77 H :   -0.059096
  78 H :   -0.140812
  79 O :    0.324787
  80 H :   -0.058197
  81 H :   -0.222004
  82 O :    0.297968
  83 H :   -0.055313
  84 H :   -0.139772
  85 O :    0.276391
  86 H :   -0.100342
  87 H :   -0.116823
  88 O :    0.224416
  89 H :   -0.066922
  90 H :   -0.143381
  91 O :    0.200273
  92 H :   -0.122731
  93 H :   -0.158407
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.574594  s :     2.574594
      pz      :     0.865009  p :     2.509367
      px      :     0.760468
      py      :     0.883891
      dz2     :     0.196000  d :     1.018003
      dxz     :     0.215035
      dyz     :     0.209449
      dx2y2   :     0.181668
      dxy     :     0.215852
      f0      :     0.046528  f :     0.478250
      f+1     :     0.097529
      f-1     :     0.047382
      f+2     :     0.094894
      f-2     :     0.060081
      f+3     :     0.067422
      f-3     :     0.064414
  1 H s       :     0.643390  s :     0.643390
      pz      :     0.065346  p :     0.140260
      px      :     0.026587
      py      :     0.048326
      dz2     :     0.008293  d :     0.025627
      dxz     :     0.004133
      dyz     :     0.007772
      dx2y2   :     0.002945
      dxy     :     0.002483
  2 H s       :     0.671781  s :     0.671781
      pz      :     0.046643  p :     0.156402
      px      :     0.048032
      py      :     0.061727
      dz2     :     0.003522  d :     0.030430
      dxz     :     0.003883
      dyz     :     0.007980
      dx2y2   :     0.006579
      dxy     :     0.008466
  3 C s       :     2.560336  s :     2.560336
      pz      :     0.845841  p :     2.586442
      px      :     0.879301
      py      :     0.861300
      dz2     :     0.200165  d :     0.933494
      dxz     :     0.177143
      dyz     :     0.173429
      dx2y2   :     0.160360
      dxy     :     0.222397
      f0      :     0.031425  f :     0.389621
      f+1     :     0.079781
      f-1     :     0.045939
      f+2     :     0.060700
      f-2     :     0.044192
      f+3     :     0.068095
      f-3     :     0.059489
  4 H s       :     0.633495  s :     0.633495
      pz      :     0.058689  p :     0.128489
      px      :     0.032589
      py      :     0.037211
      dz2     :     0.008274  d :     0.024229
      dxz     :     0.005581
      dyz     :     0.006725
      dx2y2   :     0.001384
      dxy     :     0.002266
  5 H s       :     0.640905  s :     0.640905
      pz      :     0.046889  p :     0.162004
      px      :     0.053226
      py      :     0.061888
      dz2     :     0.002729  d :     0.032410
      dxz     :     0.004036
      dyz     :     0.007409
      dx2y2   :     0.009890
      dxy     :     0.008346
  6 C s       :     2.570976  s :     2.570976
      pz      :     0.842556  p :     2.594442
      px      :     0.873084
      py      :     0.878802
      dz2     :     0.200302  d :     0.863936
      dxz     :     0.123928
      dyz     :     0.119210
      dx2y2   :     0.170098
      dxy     :     0.250398
      f0      :     0.035593  f :     0.354927
      f+1     :     0.047818
      f-1     :     0.048217
      f+2     :     0.044955
      f-2     :     0.048383
      f+3     :     0.053186
      f-3     :     0.076776
  7 H s       :     0.647457  s :     0.647457
      pz      :     0.042376  p :     0.160937
      px      :     0.058127
      py      :     0.060434
      dz2     :     0.003191  d :     0.031686
      dxz     :     0.004876
      dyz     :     0.004726
      dx2y2   :     0.010101
      dxy     :     0.008792
  8 H s       :     0.634409  s :     0.634409
      pz      :     0.067930  p :     0.135136
      px      :     0.034172
      py      :     0.033033
      dz2     :     0.009297  d :     0.024613
      dxz     :     0.007196
      dyz     :     0.006909
      dx2y2   :     0.000235
      dxy     :     0.000976
  9 C s       :     2.592767  s :     2.592767
      pz      :     0.747268  p :     2.525019
      px      :     0.888142
      py      :     0.889609
      dz2     :     0.287518  d :     1.036037
      dxz     :     0.216289
      dyz     :     0.242909
      dx2y2   :     0.157189
      dxy     :     0.132133
      f0      :     0.090450  f :     0.474920
      f+1     :     0.113707
      f-1     :     0.136253
      f+2     :     0.042036
      f-2     :     0.030051
      f+3     :     0.030469
      f-3     :     0.031955
 10 H s       :     0.662137  s :     0.662137
      pz      :     0.034051  p :     0.143317
      px      :     0.072398
      py      :     0.036868
      dz2     :     0.003969  d :     0.027172
      dxz     :     0.007215
      dyz     :     0.000509
      dx2y2   :     0.007277
      dxy     :     0.008202
 11 H s       :     0.678695  s :     0.678695
      pz      :     0.028520  p :     0.131766
      px      :     0.040537
      py      :     0.062709
      dz2     :     0.003152  d :     0.023852
      dxz     :     0.001377
      dyz     :     0.004716
      dx2y2   :     0.007662
      dxy     :     0.006945
 12 O s       :     3.132551  s :     3.132551
      pz      :     1.281565  p :     4.215533
      px      :     1.448026
      py      :     1.485942
      dz2     :     0.078231  d :     0.316910
      dxz     :     0.109289
      dyz     :     0.095217
      dx2y2   :     0.014647
      dxy     :     0.019526
      f0      :     0.017738  f :     0.070763
      f+1     :     0.021548
      f-1     :     0.018631
      f+2     :     0.002590
      f-2     :     0.007227
      f+3     :     0.001267
      f-3     :     0.001761
 13 H s       :     0.555022  s :     0.555022
      pz      :     0.089279  p :     0.398201
      px      :     0.162089
      py      :     0.146834
      dz2     :     0.015637  d :     0.088403
      dxz     :     0.016173
      dyz     :     0.013641
      dx2y2   :     0.023206
      dxy     :     0.019746
 14 O s       :     3.124166  s :     3.124166
      pz      :     1.397240  p :     4.180239
      px      :     1.401674
      py      :     1.381325
      dz2     :     0.044038  d :     0.317701
      dxz     :     0.080076
      dyz     :     0.064459
      dx2y2   :     0.064682
      dxy     :     0.064447
      f0      :     0.004910  f :     0.067754
      f+1     :     0.013632
      f-1     :     0.005261
      f+2     :     0.011743
      f-2     :     0.011894
      f+3     :     0.010288
      f-3     :     0.010025
 15 H s       :     0.569517  s :     0.569517
      pz      :     0.130066  p :     0.366839
      px      :     0.088487
      py      :     0.148285
      dz2     :     0.021731  d :     0.095970
      dxz     :     0.013257
      dyz     :     0.023843
      dx2y2   :     0.018604
      dxy     :     0.018536
 16 O s       :     3.191136  s :     3.191136
      pz      :     1.438248  p :     4.424762
      px      :     1.530002
      py      :     1.456513
      dz2     :     0.009102  d :     0.112440
      dxz     :     0.037606
      dyz     :     0.026985
      dx2y2   :     0.007779
      dxy     :     0.030967
      f0      :     0.003153  f :     0.024166
      f+1     :     0.003515
      f-1     :     0.000862
      f+2     :     0.002462
      f-2     :     0.008706
      f+3     :     0.003796
      f-3     :     0.001671
 17 H s       :     0.572793  s :     0.572793
      pz      :     0.177797  p :     0.444813
      px      :     0.163357
      py      :     0.103658
      dz2     :     0.024989  d :     0.090406
      dxz     :     0.023927
      dyz     :     0.015701
      dx2y2   :     0.013288
      dxy     :     0.012501
 18 H s       :     0.614915  s :     0.614915
      pz      :     0.120582  p :     0.410823
      px      :     0.141166
      py      :     0.149076
      dz2     :     0.018227  d :     0.098998
      dxz     :     0.014050
      dyz     :     0.017753
      dx2y2   :     0.025359
      dxy     :     0.023610
 19 O s       :     3.201844  s :     3.201844
      pz      :     1.536973  p :     4.455670
      px      :     1.544460
      py      :     1.374237
      dz2     :     0.011233  d :     0.102076
      dxz     :     0.019072
      dyz     :     0.033787
      dx2y2   :     0.016868
      dxy     :     0.021115
      f0      :     0.002245  f :     0.017251
      f+1     :     0.001802
      f-1     :     0.001923
      f+2     :     0.002513
      f-2     :     0.005016
      f+3     :     0.001492
      f-3     :     0.002259
 20 H s       :     0.629116  s :     0.629116
      pz      :     0.153858  p :     0.403283
      px      :     0.135770
      py      :     0.113655
      dz2     :     0.022513  d :     0.101676
      dxz     :     0.021304
      dyz     :     0.019434
      dx2y2   :     0.022556
      dxy     :     0.015869
 21 H s       :     0.589077  s :     0.589077
      pz      :     0.120267  p :     0.416818
      px      :     0.092780
      py      :     0.203771
      dz2     :     0.010383  d :     0.084854
      dxz     :     0.006760
      dyz     :     0.024728
      dx2y2   :     0.021865
      dxy     :     0.021118
 22 O s       :     3.173834  s :     3.173834
      pz      :     1.507572  p :     4.423661
      px      :     1.378118
      py      :     1.537971
      dz2     :     0.014677  d :     0.104105
      dxz     :     0.037592
      dyz     :     0.014891
      dx2y2   :     0.012603
      dxy     :     0.024342
      f0      :     0.001808  f :     0.018611
      f+1     :     0.005028
      f-1     :     0.001074
      f+2     :     0.002973
      f-2     :     0.002978
      f+3     :     0.002498
      f-3     :     0.002252
 23 H s       :     0.640430  s :     0.640430
      pz      :     0.105460  p :     0.382180
      px      :     0.133425
      py      :     0.143294
      dz2     :     0.008867  d :     0.100234
      dxz     :     0.020632
      dyz     :     0.013499
      dx2y2   :     0.033186
      dxy     :     0.024051
 24 H s       :     0.588223  s :     0.588223
      pz      :     0.172649  p :     0.426295
      px      :     0.157478
      py      :     0.096168
      dz2     :     0.026734  d :     0.094910
      dxz     :     0.024702
      dyz     :     0.016871
      dx2y2   :     0.012971
      dxy     :     0.013633
 25 O s       :     3.192612  s :     3.192612
      pz      :     1.569361  p :     4.421009
      px      :     1.459604
      py      :     1.392043
      dz2     :     0.017313  d :     0.107612
      dxz     :     0.008977
      dyz     :     0.024367
      dx2y2   :     0.025295
      dxy     :     0.031660
      f0      :     0.001633  f :     0.020719
      f+1     :     0.001604
      f-1     :     0.001936
      f+2     :     0.002748
      f-2     :     0.002325
      f+3     :     0.004422
      f-3     :     0.006050
 26 H s       :     0.594452  s :     0.594452
      pz      :     0.102914  p :     0.433171
      px      :     0.195119
      py      :     0.135138
      dz2     :     0.010133  d :     0.096156
      dxz     :     0.023305
      dyz     :     0.008143
      dx2y2   :     0.031893
      dxy     :     0.022682
 27 H s       :     0.629950  s :     0.629950
      pz      :     0.132426  p :     0.394103
      px      :     0.112788
      py      :     0.148889
      dz2     :     0.019892  d :     0.103787
      dxz     :     0.010508
      dyz     :     0.026127
      dx2y2   :     0.020222
      dxy     :     0.027039
 28 O s       :     3.166848  s :     3.166848
      pz      :     1.436416  p :     4.402195
      px      :     1.471759
      py      :     1.494019
      dz2     :     0.030156  d :     0.129088
      dxz     :     0.023737
      dyz     :     0.016839
      dx2y2   :     0.009576
      dxy     :     0.048780
      f0      :     0.003168  f :     0.023057
      f+1     :     0.003950
      f-1     :     0.004884
      f+2     :     0.000619
      f-2     :     0.003905
      f+3     :     0.004462
      f-3     :     0.002070
 29 H s       :     0.602624  s :     0.602624
      pz      :     0.098176  p :     0.457357
      px      :     0.165140
      py      :     0.194041
      dz2     :     0.011487  d :     0.103874
      dxz     :     0.014949
      dyz     :     0.016740
      dx2y2   :     0.034766
      dxy     :     0.025933
 30 H s       :     0.593175  s :     0.593175
      pz      :     0.246443  p :     0.487901
      px      :     0.122058
      py      :     0.119400
      dz2     :     0.033297  d :     0.099196
      dxz     :     0.024837
      dyz     :     0.027125
      dx2y2   :     0.006370
      dxy     :     0.007567
 31 O s       :     3.220349  s :     3.220349
      pz      :     1.459006  p :     4.441731
      px      :     1.580892
      py      :     1.401834
      dz2     :     0.029562  d :     0.106182
      dxz     :     0.019503
      dyz     :     0.012106
      dx2y2   :     0.011925
      dxy     :     0.033086
      f0      :     0.003284  f :     0.020656
      f+1     :     0.004310
      f-1     :     0.004072
      f+2     :     0.000637
      f-2     :     0.002431
      f+3     :     0.004533
      f-3     :     0.001389
 32 H s       :     0.599118  s :     0.599118
      pz      :     0.214999  p :     0.449638
      px      :     0.143584
      py      :     0.091055
      dz2     :     0.033312  d :     0.099161
      dxz     :     0.030813
      dyz     :     0.023517
      dx2y2   :     0.006416
      dxy     :     0.005103
 33 H s       :     0.605254  s :     0.605254
      pz      :     0.086890  p :     0.364957
      px      :     0.119199
      py      :     0.158868
      dz2     :     0.009526  d :     0.093027
      dxz     :     0.005062
      dyz     :     0.022698
      dx2y2   :     0.027350
      dxy     :     0.028392
 34 O s       :     3.185953  s :     3.185953
      pz      :     1.502449  p :     4.434795
      px      :     1.334975
      py      :     1.597371
      dz2     :     0.014460  d :     0.073299
      dxz     :     0.016658
      dyz     :     0.015713
      dx2y2   :     0.018007
      dxy     :     0.008461
      f0      :     0.000875  f :     0.017193
      f+1     :     0.003800
      f-1     :     0.002585
      f+2     :     0.002199
      f-2     :     0.003243
      f+3     :     0.003608
      f-3     :     0.000882
 35 H s       :     0.635017  s :     0.635017
      pz      :     0.112190  p :     0.404865
      px      :     0.172949
      py      :     0.119726
      dz2     :     0.008925  d :     0.109301
      dxz     :     0.036634
      dyz     :     0.000648
      dx2y2   :     0.024648
      dxy     :     0.038446
 36 H s       :     0.615649  s :     0.615649
      pz      :     0.143630  p :     0.349199
      px      :     0.080209
      py      :     0.125361
      dz2     :     0.027074  d :     0.092268
      dxz     :     0.016907
      dyz     :     0.021941
      dx2y2   :     0.014741
      dxy     :     0.011605
 37 O s       :     3.184649  s :     3.184649
      pz      :     1.504210  p :     4.444112
      px      :     1.325689
      py      :     1.614213
      dz2     :     0.010884  d :     0.067109
      dxz     :     0.028350
      dyz     :     0.002349
      dx2y2   :     0.013724
      dxy     :     0.011802
      f0      :     0.002660  f :     0.018001
      f+1     :     0.005830
      f-1     :     0.000471
      f+2     :     0.003107
      f-2     :     0.002655
      f+3     :     0.000568
      f-3     :     0.002712
 38 H s       :     0.624179  s :     0.624179
      pz      :     0.171254  p :     0.403999
      px      :     0.109038
      py      :     0.123707
      dz2     :     0.034655  d :     0.107402
      dxz     :     0.023281
      dyz     :     0.024691
      dx2y2   :     0.010707
      dxy     :     0.014069
 39 H s       :     0.619062  s :     0.619062
      pz      :     0.128249  p :     0.432469
      px      :     0.171095
      py      :     0.133124
      dz2     :     0.011934  d :     0.103070
      dxz     :     0.029501
      dyz     :     0.008609
      dx2y2   :     0.025523
      dxy     :     0.027505
 40 O s       :     3.214158  s :     3.214158
      pz      :     1.442565  p :     4.482538
      px      :     1.621403
      py      :     1.418571
      dz2     :     0.036541  d :     0.091955
      dxz     :     0.019767
      dyz     :     0.008679
      dx2y2   :     0.023760
      dxy     :     0.003209
      f0      :     0.002579  f :     0.019344
      f+1     :     0.004901
      f-1     :     0.002806
      f+2     :     0.003568
      f-2     :     0.000442
      f+3     :     0.000915
      f-3     :     0.004134
 41 H s       :     0.634123  s :     0.634123
      pz      :     0.095190  p :     0.385723
      px      :     0.112718
      py      :     0.177814
      dz2     :     0.012166  d :     0.101725
      dxz     :     0.001845
      dyz     :     0.029094
      dx2y2   :     0.025611
      dxy     :     0.033009
 42 H s       :     0.585115  s :     0.585115
      pz      :     0.225539  p :     0.458395
      px      :     0.145239
      py      :     0.087617
      dz2     :     0.031147  d :     0.094456
      dxz     :     0.026025
      dyz     :     0.020887
      dx2y2   :     0.008664
      dxy     :     0.007732
 43 O s       :     3.210358  s :     3.210358
      pz      :     1.537611  p :     4.483990
      px      :     1.403576
      py      :     1.542803
      dz2     :     0.007813  d :     0.067869
      dxz     :     0.015203
      dyz     :     0.016507
      dx2y2   :     0.004766
      dxy     :     0.023579
      f0      :     0.000676  f :     0.016425
      f+1     :     0.002705
      f-1     :     0.002624
      f+2     :     0.000441
      f-2     :     0.004356
      f+3     :     0.001957
      f-3     :     0.003666
 44 H s       :     0.626282  s :     0.626282
      pz      :     0.144651  p :     0.381392
      px      :     0.109979
      py      :     0.126762
      dz2     :     0.029039  d :     0.101166
      dxz     :     0.019281
      dyz     :     0.020534
      dx2y2   :     0.014922
      dxy     :     0.017390
 45 H s       :     0.614248  s :     0.614248
      pz      :     0.091624  p :     0.349551
      px      :     0.126924
      py      :     0.131003
      dz2     :     0.010605  d :     0.091291
      dxz     :     0.017182
      dyz     :     0.011587
      dx2y2   :     0.026211
      dxy     :     0.025706
 46 O s       :     3.221311  s :     3.221311
      pz      :     1.602603  p :     4.542154
      px      :     1.530662
      py      :     1.408889
      dz2     :     0.004048  d :     0.064231
      dxz     :     0.007015
      dyz     :     0.024086
      dx2y2   :     0.013359
      dxy     :     0.015724
      f0      :     0.002033  f :     0.015683
      f+1     :     0.000587
      f-1     :     0.000820
      f+2     :     0.004045
      f-2     :     0.004141
      f+3     :     0.000368
      f-3     :     0.003689
 47 H s       :     0.638586  s :     0.638586
      pz      :     0.127587  p :     0.401001
      px      :     0.161817
      py      :     0.111597
      dz2     :     0.013605  d :     0.105589
      dxz     :     0.022818
      dyz     :     0.014908
      dx2y2   :     0.032716
      dxy     :     0.021542
 48 H s       :     0.599398  s :     0.599398
      pz      :     0.141189  p :     0.401228
      px      :     0.086615
      py      :     0.173423
      dz2     :     0.016337  d :     0.083627
      dxz     :     0.008141
      dyz     :     0.024622
      dx2y2   :     0.017844
      dxy     :     0.016683
 49 O s       :     3.219450  s :     3.219450
      pz      :     1.456880  p :     4.554839
      px      :     1.443503
      py      :     1.654456
      dz2     :     0.025153  d :     0.080692
      dxz     :     0.017449
      dyz     :     0.008068
      dx2y2   :     0.010063
      dxy     :     0.019959
      f0      :     0.002393  f :     0.015632
      f+1     :     0.003499
      f-1     :     0.003061
      f+2     :     0.000119
      f-2     :     0.002183
      f+3     :     0.000741
      f-3     :     0.003638
 50 H s       :     0.606232  s :     0.606232
      pz      :     0.095717  p :     0.464591
      px      :     0.201323
      py      :     0.167551
      dz2     :     0.011172  d :     0.100089
      dxz     :     0.021218
      dyz     :     0.007128
      dx2y2   :     0.032182
      dxy     :     0.028388
 51 H s       :     0.614883  s :     0.614883
      pz      :     0.187958  p :     0.380976
      px      :     0.084598
      py      :     0.108420
      dz2     :     0.031303  d :     0.087759
      dxz     :     0.020977
      dyz     :     0.024725
      dx2y2   :     0.005028
      dxy     :     0.005727
 52 O s       :     3.240832  s :     3.240832
      pz      :     1.607518  p :     4.456728
      px      :     1.460202
      py      :     1.389008
      dz2     :     0.024172  d :     0.096460
      dxz     :     0.015926
      dyz     :     0.015042
      dx2y2   :     0.026518
      dxy     :     0.014802
      f0      :     0.001840  f :     0.021399
      f+1     :     0.004626
      f-1     :     0.001705
      f+2     :     0.002228
      f-2     :     0.001262
      f+3     :     0.003507
      f-3     :     0.006232
 53 H s       :     0.605054  s :     0.605054
      pz      :     0.097641  p :     0.350639
      px      :     0.170776
      py      :     0.082222
      dz2     :     0.008091  d :     0.091738
      dxz     :     0.027281
      dyz     :     0.004171
      dx2y2   :     0.029347
      dxy     :     0.022848
 54 H s       :     0.598822  s :     0.598822
      pz      :     0.099622  p :     0.327814
      px      :     0.079789
      py      :     0.148403
      dz2     :     0.011292  d :     0.085200
      dxz     :     0.002861
      dyz     :     0.027262
      dx2y2   :     0.020138
      dxy     :     0.023648
 55 O s       :     3.224479  s :     3.224479
      pz      :     1.422474  p :     4.557537
      px      :     1.431386
      py      :     1.703677
      dz2     :     0.031488  d :     0.064364
      dxz     :     0.011760
      dyz     :     0.003044
      dx2y2   :     0.016896
      dxy     :     0.001175
      f0      :     0.006164  f :     0.014238
      f+1     :     0.002164
      f-1     :     0.000601
      f+2     :     0.001274
      f-2     :     0.000402
      f+3     :     0.002790
      f-3     :     0.000843
 56 H s       :     0.626343  s :     0.626343
      pz      :     0.077636  p :     0.357985
      px      :     0.172199
      py      :     0.108149
      dz2     :     0.012129  d :     0.092046
      dxz     :     0.022992
      dyz     :     0.002484
      dx2y2   :     0.024062
      dxy     :     0.030379
 57 H s       :     0.618017  s :     0.618017
      pz      :     0.213374  p :     0.406282
      px      :     0.081560
      py      :     0.111348
      dz2     :     0.034319  d :     0.092280
      dxz     :     0.023562
      dyz     :     0.031779
      dx2y2   :     0.001435
      dxy     :     0.001185
 58 O s       :     3.210805  s :     3.210805
      pz      :     1.473695  p :     4.470567
      px      :     1.625105
      py      :     1.371767
      dz2     :     0.027331  d :     0.094792
      dxz     :     0.015738
      dyz     :     0.009136
      dx2y2   :     0.023165
      dxy     :     0.019422
      f0      :     0.001824  f :     0.018152
      f+1     :     0.003244
      f-1     :     0.004024
      f+2     :     0.001359
      f-2     :     0.001057
      f+3     :     0.001932
      f-3     :     0.004712
 59 H s       :     0.606580  s :     0.606580
      pz      :     0.079802  p :     0.356431
      px      :     0.096257
      py      :     0.180372
      dz2     :     0.009405  d :     0.091050
      dxz     :     0.000437
      dyz     :     0.025464
      dx2y2   :     0.025532
      dxy     :     0.030212
 60 H s       :     0.609638  s :     0.609638
      pz      :     0.161551  p :     0.351057
      px      :     0.115154
      py      :     0.074351
      dz2     :     0.032589  d :     0.091735
      dxz     :     0.027016
      dyz     :     0.018792
      dx2y2   :     0.007569
      dxy     :     0.005769
 61 O s       :     3.209370  s :     3.209370
      pz      :     1.456857  p :     4.539774
      px      :     1.642261
      py      :     1.440657
      dz2     :     0.033248  d :     0.071079
      dxz     :     0.002829
      dyz     :     0.013050
      dx2y2   :     0.010633
      dxy     :     0.011318
      f0      :     0.005429  f :     0.016165
      f+1     :     0.001360
      f-1     :     0.003673
      f+2     :     0.000157
      f-2     :     0.001048
      f+3     :     0.003099
      f-3     :     0.001400
 62 H s       :     0.613450  s :     0.613450
      pz      :     0.074752  p :     0.344099
      px      :     0.115384
      py      :     0.153963
      dz2     :     0.010072  d :     0.089008
      dxz     :     0.004938
      dyz     :     0.019346
      dx2y2   :     0.028448
      dxy     :     0.026204
 63 H s       :     0.627953  s :     0.627953
      pz      :     0.227087  p :     0.445250
      px      :     0.116731
      py      :     0.101431
      dz2     :     0.036960  d :     0.105591
      dxz     :     0.035336
      dyz     :     0.028688
      dx2y2   :     0.002076
      dxy     :     0.002531
 64 O s       :     3.229140  s :     3.229140
      pz      :     1.477738  p :     4.529032
      px      :     1.602674
      py      :     1.448620
      dz2     :     0.015861  d :     0.078331
      dxz     :     0.021487
      dyz     :     0.006824
      dx2y2   :     0.021421
      dxy     :     0.012738
      f0      :     0.001223  f :     0.018919
      f+1     :     0.004455
      f-1     :     0.002960
      f+2     :     0.004149
      f-2     :     0.000632
      f+3     :     0.001522
      f-3     :     0.003977
 65 H s       :     0.600239  s :     0.600239
      pz      :     0.157959  p :     0.391787
      px      :     0.147398
      py      :     0.086430
      dz2     :     0.031149  d :     0.094719
      dxz     :     0.024879
      dyz     :     0.019345
      dx2y2   :     0.009965
      dxy     :     0.009381
 66 H s       :     0.618878  s :     0.618878
      pz      :     0.093273  p :     0.385432
      px      :     0.105630
      py      :     0.186530
      dz2     :     0.010945  d :     0.100080
      dxz     :     0.001836
      dyz     :     0.028021
      dx2y2   :     0.026746
      dxy     :     0.032531
 67 O s       :     3.198525  s :     3.198525
      pz      :     1.563060  p :     4.446286
      px      :     1.512459
      py      :     1.370768
      dz2     :     0.010426  d :     0.079731
      dxz     :     0.021114
      dyz     :     0.013949
      dx2y2   :     0.021696
      dxy     :     0.012546
      f0      :     0.001455  f :     0.016512
      f+1     :     0.001523
      f-1     :     0.001308
      f+2     :     0.004307
      f-2     :     0.003171
      f+3     :     0.000829
      f-3     :     0.003918
 68 H s       :     0.615776  s :     0.615776
      pz      :     0.137191  p :     0.374484
      px      :     0.149248
      py      :     0.088045
      dz2     :     0.022417  d :     0.099525
      dxz     :     0.024565
      dyz     :     0.012814
      dx2y2   :     0.023397
      dxy     :     0.016331
 69 H s       :     0.624273  s :     0.624273
      pz      :     0.105707  p :     0.359085
      px      :     0.092620
      py      :     0.160758
      dz2     :     0.009953  d :     0.094729
      dxz     :     0.003302
      dyz     :     0.029701
      dx2y2   :     0.025426
      dxy     :     0.026347
 70 O s       :     3.173700  s :     3.173700
      pz      :     1.573633  p :     4.526262
      px      :     1.360386
      py      :     1.592243
      dz2     :     0.004782  d :     0.080205
      dxz     :     0.031874
      dyz     :     0.013376
      dx2y2   :     0.009575
      dxy     :     0.020598
      f0      :     0.002535  f :     0.015350
      f+1     :     0.001771
      f-1     :     0.000544
      f+2     :     0.002254
      f-2     :     0.004071
      f+3     :     0.002555
      f-3     :     0.001619
 71 H s       :     0.634660  s :     0.634660
      pz      :     0.140617  p :     0.388573
      px      :     0.133334
      py      :     0.114623
      dz2     :     0.020143  d :     0.103271
      dxz     :     0.026444
      dyz     :     0.013841
      dx2y2   :     0.020853
      dxy     :     0.021990
 72 H s       :     0.606005  s :     0.606005
      pz      :     0.159264  p :     0.514473
      px      :     0.176553
      py      :     0.178656
      dz2     :     0.015361  d :     0.106266
      dxz     :     0.023788
      dyz     :     0.016616
      dx2y2   :     0.028722
      dxy     :     0.021779
 73 O s       :     3.176952  s :     3.176952
      pz      :     1.491243  p :     4.436617
      px      :     1.419810
      py      :     1.525564
      dz2     :     0.024125  d :     0.098244
      dxz     :     0.026882
      dyz     :     0.017194
      dx2y2   :     0.008520
      dxy     :     0.021522
      f0      :     0.002567  f :     0.018769
      f+1     :     0.003533
      f-1     :     0.003021
      f+2     :     0.002431
      f-2     :     0.003504
      f+3     :     0.001469
      f-3     :     0.002244
 74 H s       :     0.641062  s :     0.641062
      pz      :     0.162450  p :     0.414075
      px      :     0.109022
      py      :     0.142603
      dz2     :     0.030305  d :     0.112910
      dxz     :     0.020468
      dyz     :     0.025976
      dx2y2   :     0.021225
      dxy     :     0.014936
 75 H s       :     0.593650  s :     0.593650
      pz      :     0.083728  p :     0.315133
      px      :     0.138545
      py      :     0.092859
      dz2     :     0.008272  d :     0.082448
      dxz     :     0.020835
      dyz     :     0.007741
      dx2y2   :     0.024491
      dxy     :     0.021109
 76 O s       :     3.210757  s :     3.210757
      pz      :     1.424493  p :     4.447783
      px      :     1.413043
      py      :     1.610247
      dz2     :     0.040271  d :     0.093307
      dxz     :     0.022070
      dyz     :     0.005784
      dx2y2   :     0.010294
      dxy     :     0.014888
      f0      :     0.006639  f :     0.021970
      f+1     :     0.006902
      f-1     :     0.001809
      f+2     :     0.001352
      f-2     :     0.000604
      f+3     :     0.000825
      f-3     :     0.003840
 77 H s       :     0.617591  s :     0.617591
      pz      :     0.084133  p :     0.349804
      px      :     0.145954
      py      :     0.119717
      dz2     :     0.007935  d :     0.091701
      dxz     :     0.021240
      dyz     :     0.007097
      dx2y2   :     0.029777
      dxy     :     0.025652
 78 H s       :     0.605114  s :     0.605114
      pz      :     0.235757  p :     0.437932
      px      :     0.091311
      py      :     0.110863
      dz2     :     0.035613  d :     0.097766
      dxz     :     0.026545
      dyz     :     0.031708
      dx2y2   :     0.001946
      dxy     :     0.001954
 79 O s       :     3.155864  s :     3.155864
      pz      :     1.492255  p :     4.416326
      px      :     1.313814
      py      :     1.610257
      dz2     :     0.014534  d :     0.084769
      dxz     :     0.034006
      dyz     :     0.012649
      dx2y2   :     0.013707
      dxy     :     0.009874
      f0      :     0.003440  f :     0.018254
      f+1     :     0.003190
      f-1     :     0.001738
      f+2     :     0.004006
      f-2     :     0.003142
      f+3     :     0.001791
      f-3     :     0.000947
 80 H s       :     0.613759  s :     0.613759
      pz      :     0.117006  p :     0.350796
      px      :     0.130049
      py      :     0.103741
      dz2     :     0.014390  d :     0.093641
      dxz     :     0.027997
      dyz     :     0.008450
      dx2y2   :     0.019102
      dxy     :     0.023702
 81 H s       :     0.644463  s :     0.644463
      pz      :     0.166767  p :     0.460162
      px      :     0.143002
      py      :     0.150393
      dz2     :     0.027261  d :     0.117379
      dxz     :     0.025443
      dyz     :     0.020673
      dx2y2   :     0.023746
      dxy     :     0.020256
 82 O s       :     3.180671  s :     3.180671
      pz      :     1.522495  p :     4.418860
      px      :     1.426571
      py      :     1.469794
      dz2     :     0.005613  d :     0.083378
      dxz     :     0.017416
      dyz     :     0.022729
      dx2y2   :     0.016696
      dxy     :     0.020924
      f0      :     0.001431  f :     0.019124
      f+1     :     0.002170
      f-1     :     0.001702
      f+2     :     0.002943
      f-2     :     0.003854
      f+3     :     0.004359
      f-3     :     0.002664
 83 H s       :     0.611063  s :     0.611063
      pz      :     0.129224  p :     0.351602
      px      :     0.119406
      py      :     0.102972
      dz2     :     0.023939  d :     0.092649
      dxz     :     0.020065
      dyz     :     0.015760
      dx2y2   :     0.014641
      dxy     :     0.018244
 84 H s       :     0.626982  s :     0.626982
      pz      :     0.112628  p :     0.403482
      px      :     0.120485
      py      :     0.170368
      dz2     :     0.013287  d :     0.109308
      dxz     :     0.012649
      dyz     :     0.023533
      dx2y2   :     0.033955
      dxy     :     0.025884
 85 O s       :     3.187850  s :     3.187850
      pz      :     1.346592  p :     4.404873
      px      :     1.433161
      py      :     1.625119
      dz2     :     0.047135  d :     0.110013
      dxz     :     0.023038
      dyz     :     0.002539
      dx2y2   :     0.020204
      dxy     :     0.017097
      f0      :     0.007481  f :     0.020873
      f+1     :     0.003502
      f-1     :     0.001158
      f+2     :     0.002648
      f-2     :     0.000297
      f+3     :     0.005110
      f-3     :     0.000676
 86 H s       :     0.608813  s :     0.608813
      pz      :     0.097941  p :     0.395620
      px      :     0.189970
      py      :     0.107709
      dz2     :     0.015888  d :     0.095908
      dxz     :     0.022311
      dyz     :     0.004323
      dx2y2   :     0.023949
      dxy     :     0.029437
 87 H s       :     0.629500  s :     0.629500
      pz      :     0.170359  p :     0.385039
      px      :     0.097150
      py      :     0.117529
      dz2     :     0.032576  d :     0.102284
      dxz     :     0.032567
      dyz     :     0.036646
      dx2y2   :     0.000125
      dxy     :     0.000369
 88 O s       :     3.212163  s :     3.212163
      pz      :     1.314458  p :     4.493866
      px      :     1.588123
      py      :     1.591286
      dz2     :     0.008497  d :     0.051897
      dxz     :     0.018168
      dyz     :     0.016757
      dx2y2   :     0.002815
      dxy     :     0.005661
      f0      :     0.001562  f :     0.017657
      f+1     :     0.004415
      f-1     :     0.003539
      f+2     :     0.000229
      f-2     :     0.006868
      f+3     :     0.000553
      f-3     :     0.000490
 89 H s       :     0.598457  s :     0.598457
      pz      :     0.109889  p :     0.371276
      px      :     0.128488
      py      :     0.132899
      dz2     :     0.023764  d :     0.097189
      dxz     :     0.020478
      dyz     :     0.020250
      dx2y2   :     0.017722
      dxy     :     0.014975
 90 H s       :     0.621873  s :     0.621873
      pz      :     0.130344  p :     0.411989
      px      :     0.145466
      py      :     0.136179
      dz2     :     0.028322  d :     0.109520
      dxz     :     0.026239
      dyz     :     0.026218
      dx2y2   :     0.015907
      dxy     :     0.012834
 91 O s       :     3.191311  s :     3.191311
      pz      :     1.576647  p :     4.523365
      px      :     1.332880
      py      :     1.613839
      dz2     :     0.007118  d :     0.069109
      dxz     :     0.027323
      dyz     :     0.011448
      dx2y2   :     0.012283
      dxy     :     0.010937
      f0      :     0.002342  f :     0.015942
      f+1     :     0.001987
      f-1     :     0.000931
      f+2     :     0.003979
      f-2     :     0.003782
      f+3     :     0.002396
      f-3     :     0.000525
 92 H s       :     0.626735  s :     0.626735
      pz      :     0.132878  p :     0.391592
      px      :     0.146190
      py      :     0.112524
      dz2     :     0.017050  d :     0.104405
      dxz     :     0.030349
      dyz     :     0.008333
      dx2y2   :     0.020684
      dxy     :     0.027989
 93 H s       :     0.617917  s :     0.617917
      pz      :     0.174321  p :     0.440813
      px      :     0.121990
      py      :     0.144501
      dz2     :     0.022088  d :     0.099678
      dxz     :     0.020873
      dyz     :     0.018264
      dx2y2   :     0.021527
      dxy     :     0.016925
 94 Q 
 95 Q 
 96 Q 
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 


                      *****************************
                      * 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      6.2653     6.0000    -0.2653     3.4843     3.4843    -0.0000
  1 H      0.7809     1.0000     0.2191     0.9512     0.9512    -0.0000
  2 H      0.7915     1.0000     0.2085     0.9557     0.9557    -0.0000
  3 C      6.0334     6.0000    -0.0334     3.1645     3.1645     0.0000
  4 H      0.8488     1.0000     0.1512     1.0017     1.0017     0.0000
  5 H      0.8498     1.0000     0.1502     1.0216     1.0216    -0.0000
  6 C      6.2819     6.0000    -0.2819     3.4883     3.4883    -0.0000
  7 H      0.8528     1.0000     0.1472     1.0036     1.0036    -0.0000
  8 H      0.8651     1.0000     0.1349     0.9907     0.9907    -0.0000
  9 C      6.1182     6.0000    -0.1182     3.6029     3.6029    -0.0000
 10 H      0.8325     1.0000     0.1675     0.9523     0.9523    -0.0000
 11 H      0.8618     1.0000     0.1382     1.0017     1.0017     0.0000
 12 O      8.5870     8.0000    -0.5870     1.8669     1.8669    -0.0000
 13 H      0.7241     1.0000     0.2759     0.9902     0.9902    -0.0000
 14 O      8.5805     8.0000    -0.5805     1.8595     1.8595    -0.0000
 15 H      0.7327     1.0000     0.2673     0.9243     0.9243     0.0000
 16 O      8.6317     8.0000    -0.6317     1.8832     1.8832    -0.0000
 17 H      0.6362     1.0000     0.3638     0.8661     0.8661    -0.0000
 18 H      0.7381     1.0000     0.2619     0.9662     0.9662     0.0000
 19 O      8.6008     8.0000    -0.6008     1.9233     1.9233     0.0000
 20 H      0.7429     1.0000     0.2571     0.9606     0.9606     0.0000
 21 H      0.6728     1.0000     0.3272     0.9299     0.9299     0.0000
 22 O      8.5104     8.0000    -0.5104     1.9096     1.9096    -0.0000
 23 H      0.8170     1.0000     0.1830     1.0286     1.0286    -0.0000
 24 H      0.6635     1.0000     0.3365     0.9238     0.9238     0.0000
 25 O      8.4926     8.0000    -0.4926     1.9345     1.9345     0.0000
 26 H      0.7205     1.0000     0.2795     0.9567     0.9567    -0.0000
 27 H      0.8033     1.0000     0.1967     1.0188     1.0188    -0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9790 B(  0-C ,  2-H ) :   1.0269 B(  0-C ,  3-C ) :   0.5200 
B(  0-C ,  6-C ) :   0.1465 B(  0-C , 14-O ) :   0.7688 B(  3-C ,  4-H ) :   1.0129 
B(  3-C ,  5-H ) :   1.0533 B(  3-C ,  6-C ) :   0.7266 B(  6-C ,  7-H ) :   1.0674 
B(  6-C ,  8-H ) :   1.0077 B(  6-C ,  9-C ) :   0.6871 B(  9-C , 10-H ) :   1.0499 
B(  9-C , 11-H ) :   1.0305 B(  9-C , 12-O ) :   0.8329 B( 12-O , 13-H ) :   0.9155 
B( 14-O , 15-H ) :   0.9453 B( 16-O , 17-H ) :   0.8081 B( 16-O , 18-H ) :   0.9103 
B( 16-O , 72-H ) :   0.1066 B( 19-O , 20-H ) :   0.9216 B( 19-O , 21-H ) :   0.8747 
B( 22-O , 23-H ) :   0.9729 B( 22-O , 24-H ) :   0.8519 B( 25-O , 26-H ) :   0.8955 
B( 25-O , 27-H ) :   0.9743 B( 28-O , 29-H ) :   0.9327 B( 28-O , 30-H ) :   0.9420 
B( 28-O , 52-O ) :   0.1066 B( 31-O , 32-H ) :   0.9212 B( 31-O , 33-H ) :   0.9294 
B( 34-O , 35-H ) :   0.9751 B( 34-O , 36-H ) :   0.9368 B( 37-O , 38-H ) :   0.9435 
B( 37-O , 39-H ) :   0.9049 B( 40-O , 41-H ) :   0.9845 B( 40-O , 42-H ) :   0.8920 
B( 43-O , 44-H ) :   0.9624 B( 43-O , 45-H ) :   0.9479 B( 46-O , 47-H ) :   0.8822 
B( 46-O , 48-H ) :   0.8274 B( 49-O , 50-H ) :   0.9209 B( 49-O , 51-H ) :   0.9356 
B( 52-O , 53-H ) :   0.8693 B( 52-O , 54-H ) :   0.9118 B( 55-O , 56-H ) :   0.8741 
B( 55-O , 57-H ) :   0.8949 B( 58-O , 59-H ) :   0.9283 B( 58-O , 60-H ) :   0.8883 
B( 61-O , 62-H ) :   0.9132 B( 61-O , 63-H ) :   0.8978 B( 64-O , 65-H ) :   0.8873 
B( 64-O , 66-H ) :   0.9594 B( 67-O , 68-H ) :   0.9248 B( 67-O , 69-H ) :   0.9540 
B( 70-O , 71-H ) :   0.9067 B( 70-O , 72-H ) :   0.8835 B( 73-O , 74-H ) :   1.0038 
B( 73-O , 75-H ) :   0.9313 B( 76-O , 77-H ) :   0.9356 B( 76-O , 78-H ) :   0.8993 
B( 79-O , 80-H ) :   0.9458 B( 79-O , 81-H ) :   0.9744 B( 82-O , 83-H ) :   0.9365 
B( 82-O , 84-H ) :   0.9519 B( 85-O , 86-H ) :   0.9437 B( 85-O , 87-H ) :   0.9627 
B( 88-O , 89-H ) :   0.8769 B( 88-O , 90-H ) :   0.9311 B( 91-O , 92-H ) :   0.9663 
B( 91-O , 93-H ) :   0.9274 

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

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

Total SCF time: 0 days 0 hours 8 min 15 sec 

Total time                  ....     495.358 sec
Sum of individual times     ....     480.754 sec  ( 97.1%)

Fock matrix formation       ....     426.280 sec  ( 86.1%)
  Split-RI-J                ....      34.745 sec  (  8.2% of F)
  Chain of spheres X        ....     360.438 sec  ( 84.6% of F)
  XC integration            ....      24.625 sec  (  5.8% of F)
    Basis function eval.    ....       4.672 sec  ( 19.0% of XC)
    Density eval.           ....      10.128 sec  ( 41.1% of XC)
    XC-Functional eval.     ....       0.268 sec  (  1.1% of XC)
    XC-Potential eval.      ....       5.965 sec  ( 24.2% of XC)
Diagonalization             ....       8.329 sec  (  1.7%)
Density matrix formation    ....       1.639 sec  (  0.3%)
Population analysis         ....       2.675 sec  (  0.5%)
Initial guess               ....       4.218 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.031 sec  (  1.8%)
SOSCF solution              ....       9.740 sec  (  2.0%)
Grid generation             ....      18.842 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 879.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2463.100492172672
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
Basis set dimensions             ... 2340
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 ( 18.9 sec)
RI-J gradient            (SHARK) ... done (  7.5 sec)
COSX-gradient                    ... done ( 94.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :   -0.016985861    0.006874103    0.024294441
   2   H   :   -0.021563524    0.018641962   -0.014147258
   3   H   :    0.007149695    0.020086419    0.003330624
   4   C   :    0.038984351   -0.014423023   -0.070264761
   5   H   :    0.002252973   -0.006090532    0.020321502
   6   H   :   -0.015029088   -0.021874641   -0.005042121
   7   C   :   -0.020100869    0.001014905    0.018433361
   8   H   :    0.007998354    0.020423604    0.002915081
   9   H   :    0.009228377   -0.006850403   -0.025801918
  10   C   :    0.004172247   -0.011903326    0.009951494
  11   H   :   -0.008956771   -0.015831990   -0.000542047
  12   H   :    0.011875791    0.020082291   -0.001062561
  13   O   :   -0.016310806   -0.003864060   -0.011277430
  14   H   :    0.017859441    0.007804044    0.017279622
  15   O   :    0.005227193   -0.010034031    0.025266588
  16   H   :   -0.000023430   -0.000283468    0.002481035
  17   O   :    0.016793451   -0.007505065    0.021784884
  18   H   :   -0.014284600    0.002010961   -0.011072243
  19   H   :   -0.003234148    0.001782996   -0.012476964
  20   O   :    0.017131060    0.030986360   -0.011018345
  21   H   :    0.001552544    0.005679846    0.010931257
  22   H   :   -0.022247683   -0.031797519    0.001332271
  23   O   :   -0.003355226    0.007156659    0.012052276
  24   H   :    0.007705990    0.000914918   -0.007762755
  25   H   :   -0.003502378   -0.003242259    0.000553162
  26   O   :   -0.013560787   -0.011632804    0.006772866
  27   H   :    0.012409957   -0.005006387   -0.008333925
  28   H   :    0.007278236    0.017592408    0.004674079
  29   O   :   -0.019354471   -0.007150522    0.007857406
  30   H   :    0.014464501    0.014253159   -0.016120402
  31   H   :   -0.003612155   -0.006910033   -0.002148189
  32   O   :   -0.015848720    0.022926664    0.000614326
  33   H   :   -0.001264202   -0.009421055    0.001250133
  34   H   :    0.002478591   -0.015418527   -0.015998785
  35   O   :   -0.049987201    0.009442065    0.001386442
  36   H   :    0.040363162   -0.001520870    0.005150476
  37   H   :    0.014925206   -0.003796557   -0.008402614
  38   O   :   -0.003565886    0.000146771   -0.015996614
  39   H   :    0.035790661   -0.004577949    0.026620336
  40   H   :   -0.024450702    0.001701379   -0.003560333
  41   O   :    0.006926146   -0.007669097   -0.002185886
  42   H   :    0.001294886   -0.006392088    0.004401527
  43   H   :    0.003178000    0.012069147    0.003759932
  44   O   :   -0.017881184    0.002221944   -0.013746158
  45   H   :    0.002600476    0.011441112    0.004983189
  46   H   :    0.009777296   -0.013718350    0.007241556
  47   O   :    0.019143197   -0.037390987    0.001526432
  48   H   :   -0.018752630    0.010661797   -0.019417472
  49   H   :   -0.008787272    0.030860501    0.009088434
  50   O   :    0.024724856   -0.015496267   -0.017130480
  51   H   :    0.008359782    0.007440100   -0.003748385
  52   H   :   -0.021278237   -0.003537966    0.029337496
  53   O   :   -0.033830266   -0.018859234    0.036056960
  54   H   :    0.003802639   -0.005182655   -0.005454143
  55   H   :    0.011345879    0.024200709   -0.009310235
  56   O   :   -0.006954813    0.013095698   -0.017448461
  57   H   :    0.012461870   -0.005838649    0.024810018
  58   H   :   -0.012934504   -0.003405994   -0.011821474
  59   O   :    0.013758130    0.005345845    0.013683194
  60   H   :    0.002635296   -0.022161963    0.008065948
  61   H   :    0.002025328    0.014520411   -0.010520286
  62   O   :   -0.003277426   -0.035159178    0.047164017
  63   H   :   -0.002495583    0.022426580   -0.008733860
  64   H   :    0.009297976    0.008678933   -0.031843051
  65   O   :   -0.003303085   -0.001492831    0.011921670
  66   H   :    0.002234700   -0.007628445   -0.009943730
  67   H   :   -0.000054680    0.000146682   -0.008379926
  68   O   :    0.008419709    0.011387834    0.009344091
  69   H   :   -0.010108170   -0.006497182   -0.009492310
  70   H   :   -0.004577857   -0.013492436   -0.002093763
  71   O   :   -0.021769608    0.028579017   -0.049810956
  72   H   :   -0.011675851   -0.003394733    0.018017816
  73   H   :    0.013982465   -0.017877189    0.022566131
  74   O   :    0.048111627   -0.058742674    0.033995333
  75   H   :   -0.013045250    0.025884509   -0.035757446
  76   H   :   -0.032779606    0.021177932   -0.001518347
  77   O   :   -0.032792247    0.011732806    0.009830156
  78   H   :    0.017447340   -0.009262135   -0.013686204
  79   H   :    0.010015858   -0.007849656    0.005571603
  80   O   :   -0.058642453   -0.034707259   -0.043998666
  81   H   :    0.009617035    0.001920280   -0.000792492
  82   H   :    0.048570864    0.030156120    0.042044304
  83   O   :    0.039791509   -0.023876025   -0.021037861
  84   H   :   -0.004640055   -0.001239145    0.005350729
  85   H   :   -0.030146342    0.035419240    0.011551062
  86   O   :   -0.013615701   -0.000293286   -0.002424692
  87   H   :    0.009532474    0.001484213   -0.004781118
  88   H   :   -0.004547494   -0.003595554    0.016020082
  89   O   :    0.001949255    0.002063907    0.030305701
  90   H   :    0.002156365    0.000698578    0.028182292
  91   H   :   -0.016229170    0.001653922   -0.049692054
  92   O   :    0.011949909    0.005051175   -0.036593623
  93   H   :   -0.022051229    0.005658807    0.019079827
  94   H   :    0.002960988   -0.009762232    0.012431765
  95   Q   :   -0.265339138    0.026468042    0.060254160
  96   Q   :    0.086661518   -0.104732416   -0.267068465
  97   Q   :    0.172127409    0.065790665    0.204584027
  98   Q   :    0.124871793    0.255362154   -0.055134145
  99   Q   :   -0.001280674   -0.110759270    0.247396087
 100   Q   :   -0.131021061   -0.146766519   -0.195633106
 101   Q   :   -0.013806095    0.264276280    0.173712454
 102   Q   :   -0.207993712   -0.198383182    0.010159873
 103   Q   :    0.223951951   -0.066020546   -0.179235603
 104   Q   :    0.129555714   -0.237891172    0.149680646
 105   Q   :   -0.120091024   -0.046388897   -0.246236297
 106   Q   :   -0.007310328    0.272570607    0.097134553
 107   Q   :    0.092198071   -0.303331881   -0.028433935
 108   Q   :    0.227139121    0.198457316   -0.059933642
 109   Q   :   -0.318334101    0.097788033    0.086322427
 110   Q   :    0.274290467    0.029353651    0.125275298
 111   Q   :   -0.223453559   -0.059998420    0.145305647
 112   Q   :   -0.051187016    0.033394790   -0.277685994
 113   Q   :   -0.168246386   -0.056684103   -0.222254521
 114   Q   :    0.267889513    0.110835085   -0.055020617
 115   Q   :   -0.096962940   -0.057261935    0.283211767
 116   Q   :   -0.252145409   -0.136804611    0.063497750
 117   Q   :    0.093012624    0.149908145    0.228384811
 118   Q   :    0.171654447   -0.015421457   -0.291243096
 119   Q   :   -0.146283761    0.125415303    0.162058102
 120   Q   :    0.273320181    0.000004960    0.024546913
 121   Q   :   -0.135450897   -0.121408229   -0.194707725
 122   Q   :    0.180139834   -0.148571250   -0.119387732
 123   Q   :   -0.144356439   -0.083315872    0.212547327
 124   Q   :   -0.032567120    0.222026576   -0.096305082
 125   Q   :   -0.019787090   -0.209487733    0.206786828
 126   Q   :    0.215467859    0.069728679   -0.144506054
 127   Q   :   -0.188879387    0.138475801   -0.072114574
 128   Q   :    0.053135790    0.236184429    0.045880457
 129   Q   :   -0.174398558   -0.148001508    0.128940582
 130   Q   :    0.116712254   -0.089157060   -0.171718129
 131   Q   :    0.037813932    0.245268207    0.160345966
 132   Q   :    0.053609848   -0.250844319    0.104410846
 133   Q   :   -0.085793617    0.005730222   -0.257631908
 134   Q   :    0.284708227    0.005453930    0.083467491
 135   Q   :   -0.181571309    0.215492035    0.043702492
 136   Q   :   -0.096381569   -0.226760367   -0.120002819
 137   Q   :    0.286935845    0.015596285    0.021988525
 138   Q   :   -0.171364316   -0.001809647    0.208119091
 139   Q   :   -0.109423350   -0.024100269   -0.226799672
 140   Q   :   -0.254789201    0.137291780    0.057550604
 141   Q   :    0.053673625   -0.273859220    0.082168760
 142   Q   :    0.200998171    0.141459994   -0.135803315
 143   Q   :   -0.001795777   -0.250185171    0.032156758
 144   Q   :   -0.068456896    0.230444025    0.199794662
 145   Q   :    0.073836181    0.019726998   -0.219609269
 146   Q   :   -0.283700851   -0.008629225   -0.053057063
 147   Q   :    0.203609158    0.064091661   -0.176710165
 148   Q   :    0.086161485   -0.054174795    0.226916155
 149   Q   :   -0.195764874   -0.171102695   -0.110935771
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 429   Q   :   -0.018008120    0.254380293    0.055676779
 430   Q   :    0.077342756   -0.053211916   -0.290079412
 431   Q   :   -0.245246577    0.044813334   -0.122496830
 432   Q   :    0.261039798    0.023788538   -0.129733597
 433   Q   :   -0.013311133   -0.054631527    0.251869155
 434   Q   :    0.135799690    0.138692733    0.193700744
 435   Q   :   -0.021180373    0.103197880   -0.250466959
 436   Q   :   -0.119182513   -0.237912954    0.048453222
 437   Q   :    0.007858866    0.251354381   -0.068051891
 438   Q   :    0.040768465   -0.199825203   -0.148029086
 439   Q   :   -0.040033280   -0.054621780    0.202513489
 440   Q   :   -0.063060812    0.019910375    0.280689363
 441   Q   :   -0.214972138    0.028418714   -0.203892171
 442   Q   :    0.274904796   -0.044500949   -0.086803593
 443   Q   :    0.188372927    0.166081915    0.053394846
 444   Q   :    0.006224698   -0.243525768   -0.074977423
 445   Q   :   -0.196284343    0.088334198    0.021364585
 446   Q   :   -0.122644777    0.201740846   -0.156519283
 447   Q   :    0.056346819    0.011182217    0.282831896
 448   Q   :    0.075069577   -0.216741701   -0.121733978
 449   Q   :   -0.044158464    0.268130108    0.082700942
 450   Q   :   -0.194430024   -0.174276204   -0.090354948
 451   Q   :    0.247123485   -0.092042794    0.019674441
 452   Q   :   -0.133209174   -0.200976562   -0.121672553
 453   Q   :    0.016509625    0.256407802   -0.060477803
 454   Q   :    0.116031749   -0.060333017    0.185236768
 455   Q   :    0.268401002   -0.150204531    0.049334526
 456   Q   :   -0.107508317    0.002119228   -0.264768934
 457   Q   :   -0.163980309    0.153074140    0.217849842
 458   Q   :   -0.167923797    0.224943296    0.128580454
 459   Q   :    0.247959182   -0.001750548   -0.008288968
 460   Q   :   -0.089282586   -0.211760980   -0.122641940
 461   Q   :    0.022386444   -0.201363792    0.226569812
 462   Q   :    0.268634408    0.073938760   -0.163838669
 463   Q   :   -0.300024158    0.130881970   -0.058254986
 464   Q   :    0.227351266    0.001639038   -0.232935621
 465   Q   :   -0.001377705   -0.325184926    0.152337571
 466   Q   :   -0.219129118    0.325060335    0.082143695
 467   Q   :    0.280009719   -0.028683769   -0.045859742
 468   Q   :   -0.137469896    0.145494157    0.113508244
 469   Q   :   -0.126051053   -0.119823525   -0.063473801
 470   Q   :   -0.225781353    0.021032290    0.173431293
 471   Q   :    0.002598879    0.082733201   -0.284073691
 472   Q   :    0.213518288   -0.095297113    0.102414971
 473   Q   :    0.062342280   -0.208220902    0.165767217
 474   Q   :   -0.082039750    0.025335727   -0.241196402
 475   Q   :    0.010728147    0.182791514    0.083015886
 476   Q   :    0.270107353    0.092207060   -0.068902243
 477   Q   :   -0.047422486   -0.051492776    0.310924673
 478   Q   :   -0.235068561   -0.045970289   -0.246668844
 479   Q   :   -0.078403711    0.218473447    0.191967109
 480   Q   :   -0.117417548   -0.091753709   -0.230383560
 481   Q   :    0.201166354   -0.125513089    0.042672745
 482   Q   :   -0.023240870    0.143553338   -0.236469027
 483   Q   :   -0.256275495   -0.019867669    0.193731348
 484   Q   :    0.291267477   -0.127467637    0.048989714
 485   Q   :   -0.085887166    0.140699312    0.222921866
 486   Q   :    0.032978155    0.113970725   -0.238351218
 487   Q   :    0.057192474   -0.254875722    0.019204514
 488   Q   :   -0.221956072    0.047353464    0.108202732
 489   Q   :    0.091685931   -0.245970827   -0.075485405
 490   Q   :    0.125502835    0.191098290   -0.048553792
 491   Q   :    0.099457032    0.269572179    0.151657042
 492   Q   :    0.121630546   -0.045334262   -0.266273949
 493   Q   :   -0.211043127   -0.211979550    0.125570557
 494   Q   :   -0.129346747   -0.227739179    0.012043944
 495   Q   :   -0.040549673    0.226351666    0.160396657
 496   Q   :    0.176877803    0.004492797   -0.166653971
 497   Q   :    0.104456762    0.225760358   -0.114786778
 498   Q   :   -0.251251284   -0.117443751   -0.063497189
 499   Q   :    0.141030615   -0.110168285    0.183626831
 500   Q   :   -0.269206155    0.099883791    0.026405147
 501   Q   :    0.006369997   -0.316265296   -0.030577760
 502   Q   :    0.259943818    0.223130042    0.014718013
 503   Q   :    0.002947461   -0.207813633    0.196010790
 504   Q   :    0.244720828    0.099793454   -0.163816403
 505   Q   :   -0.242969281    0.107370147   -0.028097205
 506   Q   :    0.026446724    0.130911835   -0.272480566
 507   Q   :    0.141148162    0.115000502    0.246403100
 508   Q   :   -0.156355959   -0.250378447    0.027622457
 509   Q   :    0.126786458   -0.203434329    0.144611885
 510   Q   :   -0.046899292    0.314235548    0.127867448
 511   Q   :   -0.074132710   -0.101217359   -0.274884923
 512   Q   :   -0.217938913   -0.167699117    0.037723272
 513   Q   :    0.219940277   -0.085291403   -0.194437670
 514   Q   :    0.003650555    0.256409079    0.153982465
 515   Q   :   -0.082343288   -0.257052612    0.050900376
 516   Q   :   -0.098233276    0.225791287    0.079656594
 517   Q   :    0.185019676    0.029066492   -0.132764587
 518   Q   :    0.043972839   -0.265466263    0.145790121
 519   Q   :   -0.204176460   -0.005116087   -0.226217713
 520   Q   :    0.157595613    0.278431660    0.078716715
 521   Q   :    0.187379433   -0.207668593   -0.153756648
 522   Q   :   -0.220866336    0.174540160   -0.183173121
 523   Q   :    0.035189483    0.032035525    0.331884617
 524   Q   :   -0.002493020    0.046027936   -0.264990822
 525   Q   :    0.193212754    0.143169778    0.184765902
 526   Q   :   -0.185871178   -0.190734084    0.096837860
 527   Q   :   -0.133125153   -0.146607222   -0.196084978
 528   Q   :   -0.092668424    0.177807873    0.189075187
 529   Q   :    0.232694674   -0.026346074    0.004443978
 530   Q   :    0.146453335    0.195236829    0.147484202
 531   Q   :   -0.288280550    0.017142282   -0.031542010
 532   Q   :    0.139993685   -0.210482745   -0.117785947
 533   Q   :    0.041395430    0.236209198   -0.021757428
 534   Q   :   -0.228529487   -0.142453309    0.101371238
 535   Q   :    0.168905630   -0.105762376   -0.069735592
 536   Q   :   -0.069035405   -0.058587009   -0.251941792
 537   Q   :    0.079660391    0.206291864    0.108856105
 538   Q   :   -0.017858246   -0.145766499    0.146465535
 539   Q   :    0.241096027    0.140528424    0.066129018
 540   Q   :   -0.180110985   -0.104650967    0.240033154
 541   Q   :   -0.067138969   -0.044067410   -0.289249753
 542   Q   :    0.153697553    0.232170316    0.077534984
 543   Q   :    0.087659007   -0.239589201   -0.076852523
 544   Q   :   -0.247784172   -0.000950446   -0.003554200
 545   Q   :   -0.165268396    0.148279754    0.183945693
 546   Q   :    0.109349308    0.095759323   -0.246831557
 547   Q   :    0.058702957   -0.251496867    0.066447146
 548   Q   :   -0.192023362    0.145441110   -0.078154184
 549   Q   :    0.162055036    0.018492478    0.206818298
 550   Q   :    0.037493997   -0.157726793   -0.140999786
 551   Q   :   -0.119169980    0.211269364    0.160232984
 552   Q   :    0.302116916   -0.053523624   -0.007250916
 553   Q   :   -0.181553003   -0.161315014   -0.154150717
 554   Q   :   -0.257207383   -0.063437748   -0.141044425
 555   Q   :    0.126671896    0.243889914    0.026683214
 556   Q   :    0.127859729   -0.185439831    0.117349771
 557   Q   :    0.217644741   -0.063365091    0.160953118
 558   Q   :   -0.039440160   -0.099051664   -0.281554020
 559   Q   :   -0.175326048    0.153785313    0.111560927
 560   Q   :   -0.171499654    0.012844922    0.179324670
 561   Q   :    0.055661885    0.114683427   -0.196460595
 562   Q   :    0.106873152   -0.120537024    0.014972942
 563   Q   :   -0.265505143   -0.063907260    0.072040493
 564   Q   :    0.221522562   -0.089912038    0.114538523
 565   Q   :    0.049396311    0.153807660   -0.194556117
 566   Q   :   -0.061290385   -0.223766488   -0.182938085
 567   Q   :    0.230100627    0.181522239   -0.031085716
 568   Q   :   -0.175519268    0.044997187    0.200556010
 569   Q   :    0.011743862    0.233205521    0.112941054
 570   Q   :    0.221529461   -0.125980221   -0.181337081
 571   Q   :   -0.237822985   -0.112613467    0.055918376
 572   Q   :    0.145249609   -0.243924431    0.013498440
 573   Q   :   -0.175594120    0.127405647    0.182484919
 574   Q   :    0.022354512    0.109481457   -0.194831572
 575   Q   :    0.148446123   -0.133252413    0.166002500
 576   Q   :   -0.049608765    0.239675039   -0.053936970
 577   Q   :   -0.102741612   -0.106816012   -0.105411771
 578   Q   :   -0.001686117    0.290934241    0.020417333
 579   Q   :    0.256267241   -0.153749051    0.010964198
 580   Q   :   -0.254006352   -0.136301237   -0.036625137
 581   Q   :   -0.093364784   -0.123752058   -0.211899630
 582   Q   :   -0.179944328    0.205925059    0.140932122
 583   Q   :    0.276514804   -0.082337204    0.062018352
 584   Q   :   -0.214420650   -0.086284114    0.169280704
 585   Q   :   -0.010753592    0.051452694   -0.302446061
 586   Q   :    0.220233460    0.029939321    0.130233794
 587   Q   :    0.310205550    0.006038400    0.034731772
 588   Q   :   -0.129598302    0.162555674    0.139784511
 589   Q   :   -0.163560851   -0.167553932   -0.182912392
 590   Q   :   -0.217653511   -0.082329326   -0.181017007
 591   Q   :    0.008698764    0.301021016    0.088613492
 592   Q   :    0.214301357   -0.221260958    0.096497154
 593   Q   :   -0.118857151   -0.148982459    0.205692802
 594   Q   :    0.212006148   -0.081955887   -0.128215674
 595   Q   :   -0.100640971    0.220235066   -0.071786510
 596   Q   :   -0.259910818    0.135985048   -0.007934497
 597   Q   :    0.110394876   -0.126733314    0.201106239
 598   Q   :    0.146388179   -0.011020833   -0.192782809
 599   Q   :   -0.150998665    0.188494015   -0.204894552
 600   Q   :    0.143534567    0.096905780    0.200159090
 601   Q   :    0.013450144   -0.284634609    0.007855281
 602   Q   :    0.202580794    0.108004823   -0.065754243
 603   Q   :   -0.259047034    0.054311943   -0.109176747
 604   Q   :    0.056636647   -0.158434918    0.173462417
 605   Q   :   -0.025449609   -0.049605737    0.289777934
 606   Q   :    0.214048249   -0.030306833   -0.131470524
 607   Q   :   -0.186697518    0.069060943   -0.141687948
 608   Q   :   -0.137669544   -0.225997511   -0.072302983
 609   Q   :    0.095291262    0.076068425    0.243288625
 610   Q   :    0.039741855    0.161380974   -0.157684457

Difference to translation invariance:
           :   -0.0003598752    0.0003174259    0.0000069200

Difference to rotation invariance:
           :   -0.0051963386   -0.0093082215    0.0132762471

Norm of the cartesian gradient     ...    6.2952228925
RMS gradient                       ...    0.1471585726
MAX gradient                       ...    0.3318846172

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

Total SCF gradient time            ...      149.912 sec

One electron gradient       ....      18.862 sec  ( 12.6%)
RI-J Coulomb gradient       ....       7.527 sec  (  5.0%)
COSX gradient               ....      94.835 sec  ( 63.3%)
XC gradient                 ....      11.492 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 636.3 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final032.orca.gbw
Electron density                                ... final032.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.700807, 20.246974 19.037671)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.26225      -0.87949       1.54630
Nuclear contribution   :     12.82692      11.53227     -12.40041
                        -----------------------------------------
Total Dipole Moment    :     13.08916      10.65277     -10.85411
                        -----------------------------------------
Magnitude (a.u.)       :     20.06538
Magnitude (Debye)      :     51.00213



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002154     0.001706     0.001460 
Rotational constants in MHz :    64.568824    51.154299    43.780636 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -7.401028     8.428668   -16.637358 
x,y,z [Debye]:   -18.811918    21.423972   -42.288803 

 

Timings for individual modules:

Sum of individual times         ...      663.883 sec (=  11.065 min)
GTO integral calculation        ...       10.854 sec (=   0.181 min)   1.6 %
SCF iterations                  ...      499.369 sec (=   8.323 min)  75.2 %
SCF Gradient evaluation         ...      153.660 sec (=   2.561 min)  23.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 10 seconds 867 msec
