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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final015.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10  12.23  11.96  #1
| 28>   H  9.14  12.5  11.33  #2
| 29>   H  10.24  13.16  12.46  #3
| 30>   C  11.18  11.69  11.28  #4
| 31>   H  11.7  12.4  10.71  #5
| 32>   H  11.93  11.42  12.03  #6
| 33>   C  10.82  10.6  10.29  #7
| 34>   H  9.83  10.93  9.8  #8
| 35>   H  10.63  9.65  10.77  #9
| 36>   C  11.94  10.48  9.22  #10
| 37>   H  12.88  10.24  9.71  #11
| 38>   H  11.92  11.44  8.68  #12
| 39>   O  11.63  9.43  8.24  #13
| 40>   H  11.86  8.58  8.68  #14
| 41>   O  9.58  11.36  13.04  #15
| 42>   H  8.86  11.86  13.5  #16
| 43>   O  15.57  9.03  8.8  #17
| 44>   H  14.92  8.79  8.11  #18
| 45>   H  15.43  8.48  9.58  #19
| 46>   O  6.52  11.02  14.08  #20
| 47>   H  6.74  11.94  14.18  #21
| 48>   H  5.77  11.12  13.47  #22
| 49>   O  13  11.61  14.04  #23
| 50>   H  12.11  11.36  14.33  #24
| 51>   H  13.53  11.11  14.73  #25
| 52>   O  14.87  12.31  12.05  #26
| 53>   H  14.3  11.83  12.67  #27
| 54>   H  15.68  11.87  12.28  #28
| 55>   O  8.14  13.87  14.64  #29
| 56>   H  7.69  13.81  15.45  #30
| 57>   H  8.11  14.77  14.33  #31
| 58>   O  13.74  13.04  7.57  #32
| 59>   H  14.55  12.93  8.13  #33
| 60>   H  13.14  13.59  8.13  #34
| 61>   O  12.27  6.98  9.29  #35
| 62>   H  11.87  6.33  9.86  #36
| 63>   H  12.88  6.55  8.71  #37
| 64>   O  9.92  15.28  10.02  #38
| 65>   H  9.38  14.94  10.81  #39
| 66>   H  9.49  16.11  9.84  #40
| 67>   O  6.75  13.27  17.19  #41
| 68>   H  6.42  14.06  17.64  #42
| 69>   H  5.96  12.79  16.92  #43
| 70>   O  10.21  12.31  6.89  #44
| 71>   H  11.09  12.3  6.46  #45
| 72>   H  9.87  11.39  6.98  #46
| 73>   O  12.72  12.02  5.2  #47
| 74>   H  13.13  12.01  6.07  #48
| 75>   H  12.99  12.84  4.82  #49
| 76>   O  17.79  7.85  7.01  #50
| 77>   H  18.37  8.31  6.35  #51
| 78>   H  17.5  8.53  7.68  #52
| 79>   O  14.08  8.85  6.35  #53
| 80>   H  13.21  8.84  5.94  #54
| 81>   H  14.51  7.97  6.06  #55
| 82>   O  9.13  9.6  7.23  #56
| 83>   H  9.14  9.39  6.3  #57
| 84>   H  10.03  9.5  7.57  #58
| 85>   O  15.64  8.02  11.26  #59
| 86>   H  14.91  7.62  11.86  #60
| 87>   H  16.43  7.49  11.24  #61
| 88>   O  11.34  14.91  14.45  #62
| 89>   H  11.46  15.41  15.26  #63
| 90>   H  10.61  14.29  14.55  #64
| 91>   O  10.6  8.77  13.62  #65
| 92>   H  10.33  8.84  14.54  #66
| 93>   H  10.42  9.68  13.25  #67
| 94>   O  7.07  9.22  16.19  #68
| 95>   H  7.23  9.55  17.11  #69
| 96>   H  6.97  10.02  15.65  #70
| 97>   O  13.86  10.6  16.38  #71
| 98>   H  14.04  11.28  17.01  #72
| 99>   H  14.57  9.98  16.72  #73
|100>   O  7.96  16.59  13.64  #74
|101>   H  7.54  16.82  14.44  #75
|102>   H  8.91  16.76  13.88  #76
|103>   O  14.03  14.12  15.25  #77
|104>   H  14.97  13.88  14.97  #78
|105>   H  13.46  13.39  15.02  #79
|106>   O  13.78  15.13  12.72  #80
|107>   H  13.25  14.9  13.53  #81
|108>   H  14.16  14.31  12.4  #82
|109>   O  15.61  11.81  9.3  #83
|110>   H  15.26  11.89  10.19  #84
|111>   H  15.56  10.83  9.06  #85
|112>   O  7.36  14.74  11.38  #86
|113>   H  6.65  14.08  11.43  #87
|114>   H  7.08  15.43  11.96  #88
|115>   O  4.59  9.95  11.67  #89
|116>   H  5.32  9.34  11.56  #90
|117>   H  3.99  9.79  10.94  #91
|118>   O  5.64  12.58  11.34  #92
|119>   H  5.41  11.63  11.24  #93
|120>   H  4.77  13  11.46  #94
|121>   O  16.92  10.21  12.6  #95
|122>   H  17.47  10.63  11.92  #96
|123>   H  16.49  9.41  12.29  #97
|124>   O  10.54  11.86  16.63  #98
|125>   H  9.9  12.24  15.97  #99
|126>   H  10.48  12.38  17.4  #100
|127>   Q  0.6645  9.67$  6.24$  17.47$
|128>   Q  0.6645  10.68$  6.36$  18.57$
|129>   Q  -1.3290  10.15$  5.95$  18.07$
|130>   Q  0.6645  11.18$  14.53$  6.44$
|131>   Q  0.6645  10.38$  14.81$  5.11$
|132>   Q  -1.3290  11$  14.94$  5.69$
|133>   Q  0.6645  15.56$  13.9$  4$
|134>   Q  0.6645  16.33$  12.65$  3.51$
|135>   Q  -1.3290  16.02$  13.44$  3.45$
|136>   Q  0.6645  10.75$  16.07$  21.48$
|137>   Q  0.6645  11.7$  14.84$  21$
|138>   Q  -1.3290  11.47$  15.58$  21.39$
|139>   Q  0.6645  17.68$  6.23$  8.13$
|140>   Q  0.6645  17.37$  4.88$  8.91$
|141>   Q  -1.3290  17.78$  5.61$  8.71$
|142>   Q  0.6645  16.49$  2.77$  8.48$
|143>   Q  0.6645  17.77$  2.78$  9.3$
|144>   Q  -1.3290  17.3$  2.61$  8.64$
|145>   Q  0.6645  8.89$  0.78$  13.55$
|146>   Q  0.6645  10.22$  0.65$  14.39$
|147>   Q  -1.3290  9.44$  0.39$  14.05$
|148>   Q  0.6645  14.49$  13.76$  18.14$
|149>   Q  0.6645  15.65$  12.94$  17.88$
|150>   Q  -1.3290  14.87$  13.05$  18.06$
|151>   Q  0.6645  12.38$  6.53$  15.47$
|152>   Q  0.6645  13.45$  6.9$  14.35$
|153>   Q  -1.3290  13.09$  6.89$  15.14$
|154>   Q  0.6645  7.34$  15.69$  9.69$
|155>   Q  0.6645  7.44$  16.39$  8.36$
|156>   Q  -1.3290  7.25$  16.33$  9.16$
|157>   Q  0.6645  18.16$  11.41$  7.63$
|158>   Q  0.6645  18.88$  10.17$  6.96$
|159>   Q  -1.3290  18.58$  10.64$  7.61$
|160>   Q  0.6645  12.42$  7.52$  20.02$
|161>   Q  0.6645  11.95$  8.27$  18.84$
|162>   Q  -1.3290  12.04$  7.61$  19.29$
|163>   Q  0.6645  19.85$  9.85$  13.68$
|164>   Q  0.6645  20.67$  11.06$  13.55$
|165>   Q  -1.3290  19.95$  10.66$  13.64$
|166>   Q  0.6645  21.01$  4.81$  7.72$
|167>   Q  0.6645  19.58$  5.27$  7.44$
|168>   Q  -1.3290  20.42$  5.35$  7.44$
|169>   Q  0.6645  8.55$  8.1$  16.3$
|170>   Q  0.6645  10.01$  8.19$  16.73$
|171>   Q  -1.3290  9.36$  7.89$  16.28$
|172>   Q  0.6645  7.9$  12.23$  -0.29$
|173>   Q  0.6645  9.14$  11.29$  -0.2$
|174>   Q  -1.3290  8.4$  11.63$  0.05$
|175>   Q  0.6645  4.7$  18.23$  9.92$
|176>   Q  0.6645  6.2$  18.17$  9.9$
|177>   Q  -1.3290  5.47$  18.5$  10.12$
|178>   Q  0.6645  8.74$  18.4$  19.18$
|179>   Q  0.6645  7.26$  18.74$  18.65$
|180>   Q  -1.3290  8.15$  18.7$  18.6$
|181>   Q  0.6645  14.59$  16.57$  13.55$
|182>   Q  0.6645  15.46$  17.8$  13.87$
|183>   Q  -1.3290  15.09$  17.06$  14.03$
|184>   Q  0.6645  15.39$  17.56$  19.69$
|185>   Q  0.6645  14.88$  18.15$  18.32$
|186>   Q  -1.3290  15.09$  18.19$  19.18$
|187>   Q  0.6645  4.54$  14.55$  7.09$
|188>   Q  0.6645  3.8$  15.67$  6.26$
|189>   Q  -1.3290  4.45$  15.32$  6.74$
|190>   Q  0.6645  12.77$  0.39$  7.98$
|191>   Q  0.6645  11.75$  1.28$  7.2$
|192>   Q  -1.3290  12.09$  0.92$  7.89$
|193>   Q  0.6645  9.65$  17.94$  5.73$
|194>   Q  0.6645  10.69$  16.96$  6.02$
|195>   Q  -1.3290  10.42$  17.72$  5.82$
|196>   Q  0.6645  5.63$  7.62$  2.37$
|197>   Q  0.6645  5.1$  6.2$  2.01$
|198>   Q  -1.3290  5.47$  6.78$  2.51$
|199>   Q  0.6645  12.57$  14.84$  4.56$
|200>   Q  0.6645  13.31$  14.87$  3.29$
|201>   Q  -1.3290  13.22$  14.64$  4.08$
|202>   Q  0.6645  6.51$  2.2$  7.4$
|203>   Q  0.6645  6.3$  3.25$  8.44$
|204>   Q  -1.3290  6.56$  2.52$  8.17$
|205>   Q  0.6645  2.67$  14.34$  9.15$
|206>   Q  0.6645  2.32$  15.83$  9.14$
|207>   Q  -1.3290  2.16$  15.01$  9.25$
|208>   Q  0.6645  0.08$  15.45$  17.57$
|209>   Q  0.6645  1.57$  15.37$  16.93$
|210>   Q  -1.3290  0.93$  15.27$  17.51$
|211>   Q  0.6645  7.54$  9.69$  0.4$
|212>   Q  0.6645  7.75$  8.57$  1.48$
|213>   Q  -1.3290  7.32$  8.99$  0.84$
|214>   Q  0.6645  8.11$  19.06$  4.43$
|215>   Q  0.6645  8.07$  19.33$  5.99$
|216>   Q  -1.3290  7.99$  18.87$  5.26$
|217>   Q  0.6645  5.69$  10.61$  1.8$
|218>   Q  0.6645  4.7$  10.01$  0.75$
|219>   Q  -1.3290  4.93$  10.43$  1.49$
|220>   Q  0.6645  10.89$  13.33$  2.65$
|221>   Q  0.6645  11.12$  11.82$  2.39$
|222>   Q  -1.3290  11.23$  12.65$  2.29$
|223>   Q  0.6645  13.53$  4.04$  16.56$
|224>   Q  0.6645  14.21$  5.3$  15.85$
|225>   Q  -1.3290  14.06$  4.47$  16.03$
|226>   Q  0.6645  16.24$  11.58$  6.89$
|227>   Q  0.6645  15.47$  10.46$  6.16$
|228>   Q  -1.3290  15.78$  11.25$  6.26$
|229>   Q  0.6645  14.79$  3.8$  3.47$
|230>   Q  0.6645  13.59$  4.5$  2.71$
|231>   Q  -1.3290  14.08$  3.83$  3.01$
|232>   Q  0.6645  9.7$  19.67$  9.37$
|233>   Q  0.6645  8.45$  20.3$  9.72$
|234>   Q  -1.3290  8.99$  19.71$  9.79$
|235>   Q  0.6645  5.6$  6.17$  19.56$
|236>   Q  0.6645  6.6$  6.72$  20.47$
|237>   Q  -1.3290  5.87$  6.43$  20.28$
|238>   Q  0.6645  12.46$  0.77$  14.45$
|239>   Q  0.6645  11.99$  2.03$  15.22$
|240>   Q  -1.3290  11.91$  1.39$  14.64$
|241>   Q  0.6645  15.47$  2.26$  14.9$
|242>   Q  0.6645  14.87$  2.1$  13.47$
|243>   Q  -1.3290  15.51$  2.21$  14.06$
|244>   Q  0.6645  8.06$  1.58$  5.86$
|245>   Q  0.6645  7.15$  2.08$  4.77$
|246>   Q  -1.3290  7.33$  1.68$  5.5$
|247>   Q  0.6645  16.38$  13.91$  6.08$
|248>   Q  0.6645  14.99$  14.44$  6.47$
|249>   Q  -1.3290  15.72$  14.43$  6$
|250>   Q  0.6645  6.94$  6.08$  3.41$
|251>   Q  0.6645  8.41$  5.35$  3.5$
|252>   Q  -1.3290  7.64$  5.69$  3.77$
|253>   Q  0.6645  17.5$  13.63$  16.53$
|254>   Q  0.6645  18.07$  13.02$  17.8$
|255>   Q  -1.3290  17.56$  13.01$  17.15$
|256>   Q  0.6645  14.1$  2.74$  9.68$
|257>   Q  0.6645  14.18$  2.62$  8.25$
|258>   Q  -1.3290  14.4$  2.96$  8.97$
|259>   Q  0.6645  19.03$  6.8$  4.21$
|260>   Q  0.6645  17.73$  6.18$  3.64$
|261>   Q  -1.3290  18.26$  6.8$  3.86$
|262>   Q  0.6645  13.5$  9.17$  2.81$
|263>   Q  0.6645  12.58$  8.5$  1.65$
|264>   Q  -1.3290  12.86$  8.63$  2.46$
|265>   Q  0.6645  11.97$  20.17$  9.16$
|266>   Q  0.6645  10.85$  20.23$  8.02$
|267>   Q  -1.3290  11.26$  19.91$  8.7$
|268>   Q  0.6645  16.75$  15.38$  14.57$
|269>   Q  0.6645  17.35$  13.95$  14.55$
|270>   Q  -1.3290  16.97$  14.63$  14.87$
|271>   Q  0.6645  7.8$  17.96$  16.67$
|272>   Q  0.6645  6.38$  17.3$  16.57$
|273>   Q  -1.3290  7.2$  17.47$  16.32$
|274>   Q  0.6645  4.49$  21.81$  12.22$
|275>   Q  0.6645  5.52$  20.67$  12.19$
|276>   Q  -1.3290  5.24$  21.47$  12.14$
|277>   Q  0.6645  19.52$  17.69$  12.3$
|278>   Q  0.6645  18.65$  18.8$  11.57$
|279>   Q  -1.3290  18.9$  18$  11.8$
|280>   Q  0.6645  15.64$  3.1$  5.66$
|281>   Q  0.6645  17.09$  3.37$  5.09$
|282>   Q  -1.3290  16.26$  3.55$  5.26$
|283>   Q  0.6645  15.27$  0.95$  10.85$
|284>   Q  0.6645  16.18$  0.83$  9.63$
|285>   Q  -1.3290  15.73$  0.54$  10.27$
|286>   Q  0.6645  5.63$  18.67$  12.14$
|287>   Q  0.6645  6.69$  18.33$  13.18$
|288>   Q  -1.3290  6.01$  18.74$  12.87$
|289>   Q  0.6645  14.31$  11.72$  21.25$
|290>   Q  0.6645  14.54$  12.03$  19.67$
|291>   Q  -1.3290  14.66$  11.67$  20.45$
|292>   Q  0.6645  13.4$  0.97$  11.35$
|293>   Q  0.6645  12.81$  2.23$  12.01$
|294>   Q  -1.3290  13.45$  1.75$  11.65$
|295>   Q  0.6645  4.34$  7.74$  9.87$
|296>   Q  0.6645  5.57$  7.44$  10.59$
|297>   Q  -1.3290  4.83$  7.27$  10.36$
|298>   Q  0.6645  12.57$  5.83$  4.27$
|299>   Q  0.6645  12.59$  6.74$  3.14$
|300>   Q  -1.3290  12.5$  5.99$  3.47$
|301>   Q  0.6645  12.12$  20.6$  11.51$
|302>   Q  0.6645  13.36$  20.08$  10.82$
|303>   Q  -1.3290  12.83$  20.66$  11.04$
|304>   Q  0.6645  9.63$  9.17$  2.21$
|305>   Q  0.6645  9.89$  7.61$  2.14$
|306>   Q  -1.3290  9.74$  8.4$  1.84$
|307>   Q  0.6645  5.72$  8.08$  15.76$
|308>   Q  0.6645  4.69$  7.36$  14.78$
|309>   Q  -1.3290  5.22$  7.46$  15.45$
|310>   Q  0.6645  7.08$  9.15$  4.41$
|311>   Q  0.6645  6.02$  10.04$  3.71$
|312>   Q  -1.3290  6.3$  9.4$  4.17$
|313>   Q  0.6645  3.31$  8.19$  17.1$
|314>   Q  0.6645  2.38$  9.27$  16.29$
|315>   Q  -1.3290  2.91$  8.96$  16.91$
|316>   Q  0.6645  3.89$  12.6$  4.13$
|317>   Q  0.6645  2.95$  12.17$  3.07$
|318>   Q  -1.3290  3.22$  12.69$  3.67$
|319>   Q  0.6645  14.19$  18.26$  9.66$
|320>   Q  0.6645  15.49$  18.96$  9.94$
|321>   Q  -1.3290  14.67$  18.93$  9.87$
|322>   Q  0.6645  0.48$  14.72$  14.5$
|323>   Q  0.6645  1.6$  15.52$  13.82$
|324>   Q  -1.3290  1.26$  15.07$  14.45$
|325>   Q  0.6645  6.08$  4.57$  12.04$
|326>   Q  0.6645  5.25$  3.59$  11.08$
|327>   Q  -1.3290  5.94$  4.05$  11.36$
|328>   Q  0.6645  10.66$  18.26$  13.33$
|329>   Q  0.6645  11.14$  16.87$  13.73$
|330>   Q  -1.3290  10.73$  17.6$  13.85$
|331>   Q  0.6645  10.11$  10.56$  4.29$
|332>   Q  0.6645  8.84$  11.23$  3.74$
|333>   Q  -1.3290  9.62$  10.87$  3.69$
|334>   Q  0.6645  16.76$  8.91$  1.13$
|335>   Q  0.6645  17.5$  8.53$  2.55$
|336>   Q  -1.3290  17.29$  8.95$  1.83$
|337>   Q  0.6645  12.82$  16.11$  17.16$
|338>   Q  0.6645  13.02$  14.73$  16.71$
|339>   Q  -1.3290  12.63$  15.32$  17.13$
|340>   Q  0.6645  1.53$  8.77$  11.89$
|341>   Q  0.6645  2.94$  8.79$  12.51$
|342>   Q  -1.3290  2.13$  8.61$  12.49$
|343>   Q  0.6645  15.55$  4.7$  13.72$
|344>   Q  0.6645  16.56$  5.59$  12.82$
|345>   Q  -1.3290  16.05$  5.37$  13.48$
|346>   Q  0.6645  4.25$  12.47$  8.25$
|347>   Q  0.6645  2.98$  12.68$  7.47$
|348>   Q  -1.3290  3.48$  12.74$  8.11$
|349>   Q  0.6645  6.64$  12.39$  7.96$
|350>   Q  0.6645  6.12$  12.3$  9.44$
|351>   Q  -1.3290  6.24$  12.02$  8.64$
|352>   Q  0.6645  3.8$  5.83$  5.66$
|353>   Q  0.6645  5.23$  5.56$  5.23$
|354>   Q  -1.3290  4.5$  5.34$  5.55$
|355>   Q  0.6645  9.8$  2.82$  6.67$
|356>   Q  0.6645  10.14$  1.97$  5.35$
|357>   Q  -1.3290  9.88$  2.11$  6.14$
|358>   Q  0.6645  0.16$  13.18$  12.75$
|359>   Q  0.6645  0.99$  11.98$  12.19$
|360>   Q  -1.3290  0.52$  12.39$  12.76$
|361>   Q  0.6645  8.22$  15.67$  17.65$
|362>   Q  0.6645  9.24$  14.75$  18.47$
|363>   Q  -1.3290  8.55$  15.26$  18.35$
|364>   Q  0.6645  12.21$  15.67$  8.02$
|365>   Q  0.6645  11.15$  14.94$  8.91$
|366>   Q  -1.3290  11.74$  14.99$  8.3$
|367>   Q  0.6645  9.3$  1.22$  10.29$
|368>   Q  0.6645  10.68$  1.29$  9.44$
|369>   Q  -1.3290  10.1$  1.53$  10.05$
|370>   Q  0.6645  13.02$  6.02$  18.41$
|371>   Q  0.6645  14.48$  5.54$  18.31$
|372>   Q  -1.3290  13.68$  5.46$  18.54$
|373>   Q  0.6645  5.07$  5.48$  9.13$
|374>   Q  0.6645  5.06$  5.49$  7.55$
|375>   Q  -1.3290  5.03$  5.16$  8.33$
|376>   Q  0.6645  -0.24$  9.13$  10.96$
|377>   Q  0.6645  0.22$  8.67$  9.62$
|378>   Q  -1.3290  0.32$  9.1$  10.33$
|379>   Q  0.6645  3.29$  17.5$  13.43$
|380>   Q  0.6645  4.36$  18.57$  14.08$
|381>   Q  -1.3290  3.66$  17.98$  14.06$
|382>   Q  0.6645  14$  8.1$  21.64$
|383>   Q  0.6645  13.43$  6.69$  22.03$
|384>   Q  -1.3290  13.41$  7.5$  21.75$
|385>   Q  0.6645  20.12$  13.83$  10.75$
|386>   Q  0.6645  18.84$  14.33$  9.91$
|387>   Q  -1.3290  19.34$  13.78$  10.35$
|388>   Q  0.6645  10.72$  2.47$  11.61$
|389>   Q  0.6645  11.15$  2.44$  13.15$
|390>   Q  -1.3290  11.06$  2.77$  12.35$
|391>   Q  0.6645  5.23$  11.25$  5.54$
|392>   Q  0.6645  6.07$  12.49$  5.12$
|393>   Q  -1.3290  5.36$  12.04$  5.31$
|394>   Q  0.6645  7.72$  9.6$  19.26$
|395>   Q  0.6645  8.24$  8.1$  19.45$
|396>   Q  -1.3290  8.26$  8.92$  19.19$
|397>   Q  0.6645  4.82$  8.91$  5.58$
|398>   Q  0.6645  5.61$  8.94$  6.95$
|399>   Q  -1.3290  4.91$  8.95$  6.43$
|400>   Q  0.6645  10.66$  18$  4.08$
|401>   Q  0.6645  9.94$  18.63$  2.93$
|402>   Q  -1.3290  10.5$  18.1$  3.29$
|403>   Q  0.6645  14.87$  16.48$  5.08$
|404>   Q  0.6645  14.41$  17.84$  4.54$
|405>   Q  -1.3290  14.79$  17.31$  5.08$
|406>   Q  0.6645  7.64$  11.86$  2.17$
|407>   Q  0.6645  7.09$  12.85$  3.03$
|408>   Q  -1.3290  7.22$  12.05$  2.82$
|409>   Q  0.6645  20.53$  5.94$  9.48$
|410>   Q  0.6645  21.05$  5.88$  10.92$
|411>   Q  -1.3290  20.69$  5.58$  10.24$
|412>   Q  0.6645  6.67$  2.87$  16.15$
|413>   Q  0.6645  7.42$  4.22$  15.88$
|414>   Q  -1.3290  7.12$  3.58$  16.36$
|415>   Q  0.6645  14.8$  5.82$  7.11$
|416>   Q  0.6645  14.32$  4.86$  8.23$
|417>   Q  -1.3290  14.23$  5.49$  7.66$
|418>   Q  0.6645  5.48$  6.04$  17.09$
|419>   Q  0.6645  6.23$  4.79$  17.55$
|420>   Q  -1.3290  5.7$  5.43$  17.64$
|421>   Q  0.6645  10.26$  9.23$  21.62$
|422>   Q  0.6645  9.87$  9.43$  20.26$
|423>   Q  -1.3290  10.2$  9.68$  20.95$
|424>   Q  0.6645  11.3$  12.98$  21.81$
|425>   Q  0.6645  11.57$  11.74$  21.01$
|426>   Q  -1.3290  11.51$  12.56$  21.1$
|427>   Q  0.6645  16.44$  18.23$  7.78$
|428>   Q  0.6645  15.77$  18.33$  6.35$
|429>   Q  -1.3290  16.07$  18.6$  7.11$
|430>   Q  0.6645  1.79$  9.75$  14.16$
|431>   Q  0.6645  1.49$  11.33$  14.28$
|432>   Q  -1.3290  1.53$  10.49$  14.54$
|433>   Q  0.6645  12.12$  17.07$  2.56$
|434>   Q  0.6645  12.47$  16.22$  1.2$
|435>   Q  -1.3290  12.59$  16.58$  2$
|436>   Q  0.6645  14.09$  16.07$  10.95$
|437>   Q  0.6645  13.87$  16.06$  9.44$
|438>   Q  -1.3290  14.29$  16.21$  10.15$
|439>   Q  0.6645  9.52$  7.35$  13.12$
|440>   Q  0.6645  9.48$  6.38$  11.87$
|441>   Q  -1.3290  9.15$  6.86$  12.52$
|442>   Q  0.6645  5.6$  11.17$  18.65$
|443>   Q  0.6645  5.56$  10.21$  19.94$
|444>   Q  -1.3290  5.93$  10.69$  19.35$
|445>   Q  0.6645  12.04$  2.26$  3.85$
|446>   Q  0.6645  11.05$  1.58$  3.05$
|447>   Q  -1.3290  11.37$  1.82$  3.76$
|448>   Q  0.6645  8.41$  20.86$  15$
|449>   Q  0.6645  7.64$  20.77$  16.38$
|450>   Q  -1.3290  7.84$  20.54$  15.57$
|451>   Q  0.6645  3.18$  18.04$  8.3$
|452>   Q  0.6645  3.9$  16.75$  8.14$
|453>   Q  -1.3290  3.36$  17.24$  8.5$
|454>   Q  0.6645  20.45$  11.98$  8.5$
|455>   Q  0.6645  21.82$  12.43$  9.18$
|456>   Q  -1.3290  21.23$  12.43$  8.57$
|457>   Q  0.6645  19.3$  9.23$  11.5$
|458>   Q  0.6645  19.23$  7.72$  11.75$
|459>   Q  -1.3290  19.57$  8.47$  11.76$
|460>   Q  0.6645  16.35$  19.6$  14.26$
|461>   Q  0.6645  16.06$  19.9$  12.69$
|462>   Q  -1.3290  15.89$  19.66$  13.52$
|463>   Q  0.6645  20.47$  9.52$  5.31$
|464>   Q  0.6645  19.05$  10.02$  4.84$
|465>   Q  -1.3290  19.62$  9.55$  5.29$
|466>   Q  0.6645  11.16$  13.34$  19.37$
|467>   Q  0.6645  11.32$  14.43$  18.18$
|468>   Q  -1.3290  10.9$  13.82$  18.68$
|469>   Q  0.6645  5.61$  19.78$  14.98$
|470>   Q  0.6645  4.31$  20.56$  14.76$
|471>   Q  -1.3290  4.85$  20.01$  15.18$
|472>   Q  0.6645  3.97$  16.71$  15.86$
|473>   Q  0.6645  3.87$  15.24$  15.65$
|474>   Q  -1.3290  4.12$  15.93$  16.07$
|475>   Q  0.6645  6.39$  10.02$  8.52$
|476>   Q  0.6645  7.4$  9.24$  7.8$
|477>   Q  -1.3290  6.74$  9.32$  8.27$
|478>   Q  0.6645  17.62$  17.31$  10.23$
|479>   Q  0.6645  16.15$  16.86$  9.75$
|480>   Q  -1.3290  16.96$  17.21$  9.67$
|481>   Q  0.6645  7.58$  5.69$  13.51$
|482>   Q  0.6645  6.24$  5.55$  14.07$
|483>   Q  -1.3290  6.95$  5.26$  13.83$
|484>   Q  0.6645  2.53$  15.7$  11.89$
|485>   Q  0.6645  1.67$  16.98$  11.61$
|486>   Q  -1.3290  2.18$  16.45$  12.05$
|487>   Q  0.6645  4.86$  18.46$  18.39$
|488>   Q  0.6645  5.33$  17.15$  19.2$
|489>   Q  -1.3290  5.4$  17.84$  18.66$
|490>   Q  0.6645  14.59$  1.08$  5.7$
|491>   Q  0.6645  14.9$  1.29$  7.09$
|492>   Q  -1.3290  14.69$  1.56$  6.36$
|493>   Q  0.6645  18.65$  10.07$  17.39$
|494>   Q  0.6645  18.34$  11.38$  16.51$
|495>   Q  -1.3290  18.78$  10.68$  16.8$
|496>   Q  0.6645  6.89$  15.18$  4.25$
|497>   Q  0.6645  6.17$  15.03$  2.87$
|498>   Q  -1.3290  6.81$  14.91$  3.45$
|499>   Q  0.6645  6.18$  3.25$  2.19$
|500>   Q  0.6645  6.98$  3.94$  3.36$
|501>   Q  -1.3290  6.73$  3.31$  2.83$
|502>   Q  0.6645  16.08$  6.87$  17.72$
|503>   Q  0.6645  16.61$  5.36$  17.34$
|504>   Q  -1.3290  16.4$  6.05$  17.83$
|505>   Q  0.6645  7.46$  16.93$  5.93$
|506>   Q  0.6645  6.23$  16.07$  6.43$
|507>   Q  -1.3290  7.01$  16.22$  6.25$
|508>   Q  0.6645  -0.37$  15.51$  11.55$
|509>   Q  0.6645  0.52$  14.64$  10.53$
|510>   Q  -1.3290  0.06$  14.81$  11.27$
|511>   Q  0.6645  13.39$  17.78$  7.26$
|512>   Q  0.6645  12.14$  18.06$  8.1$
|513>   Q  -1.3290  12.84$  17.62$  7.86$
|514>   Q  0.6645  12.59$  8.17$  12.97$
|515>   Q  0.6645  12.86$  7.19$  11.91$
|516>   Q  -1.3290  13.06$  7.63$  12.56$
|517>   Q  0.6645  7.87$  20.48$  7.49$
|518>   Q  0.6645  8.99$  21.62$  7.05$
|519>   Q  -1.3290  8.59$  20.8$  7.1$
|520>   Q  0.6645  14.38$  11.02$  2.81$
|521>   Q  0.6645  14.03$  10.58$  4.13$
|522>   Q  -1.3290  14.36$  10.47$  3.4$
|523>   Q  0.6645  2.56$  13.42$  11.11$
|524>   Q  0.6645  3$  13.49$  12.62$
|525>   Q  -1.3290  3.08$  13.6$  11.77$
|526>   Q  0.6645  13.01$  12.56$  1.89$
|527>   Q  0.6645  14.57$  13.01$  1.86$
|528>   Q  -1.3290  13.87$  12.51$  1.69$
|529>   Q  0.6645  7.09$  2.74$  12.63$
|530>   Q  0.6645  6.91$  1.3$  12.32$
|531>   Q  -1.3290  7.2$  1.93$  12.77$
|532>   Q  0.6645  7.52$  14.19$  6.88$
|533>   Q  0.6645  8.56$  13.15$  6.73$
|534>   Q  -1.3290  7.77$  13.43$  6.7$
|535>   Q  0.6645  10.78$  4.52$  11.55$
|536>   Q  0.6645  9.73$  4.91$  10.54$
|537>   Q  -1.3290  10.43$  5.04$  10.98$
|538>   Q  0.6645  11.59$  2.55$  17.48$
|539>   Q  0.6645  11.31$  4.08$  17.21$
|540>   Q  -1.3290  11.55$  3.29$  17.01$
|541>   Q  0.6645  6.53$  12.49$  20.13$
|542>   Q  0.6645  7.24$  13.7$  19.5$
|543>   Q  -1.3290  6.88$  13.27$  20.14$
|544>   Q  0.6645  2.15$  13.11$  19.27$
|545>   Q  0.6645  3.39$  12.73$  20.17$
|546>   Q  -1.3290  2.98$  12.98$  19.45$
|547>   Q  0.6645  11.83$  8.66$  4.18$
|548>   Q  0.6645  11.44$  7.86$  5.47$
|549>   Q  -1.3290  11.45$  8.54$  4.95$
|550>   Q  0.6645  10.07$  5.28$  1.45$
|551>   Q  0.6645  10.86$  5.57$  2.71$
|552>   Q  -1.3290  10.14$  5.49$  2.28$
|553>   Q  0.6645  7.88$  8.27$  11.75$
|554>   Q  0.6645  7.09$  8.93$  10.39$
|555>   Q  -1.3290  7.21$  8.6$  11.22$
|556>   Q  0.6645  10.27$  20.62$  12.92$
|557>   Q  0.6645  9.8$  20.05$  11.71$
|558>   Q  -1.3290  10.32$  20.11$  12.32$
|559>   Q  0.6645  14.17$  20.83$  14.17$
|560>   Q  0.6645  13.02$  20.2$  15.04$
|561>   Q  -1.3290  13.51$  20.85$  14.69$
|562>   Q  0.6645  3.73$  9.43$  8.22$
|563>   Q  0.6645  2.57$  8.74$  9.07$
|564>   Q  -1.3290  3.28$  9.2$  8.93$
|565>   Q  0.6645  11.26$  10.26$  16.86$
|566>   Q  0.6645  12.47$  9.45$  17$
|567>   Q  -1.3290  11.68$  9.61$  17.15$
|568>   Q  0.6645  5.28$  15.93$  -0.22$
|569>   Q  0.6645  6.26$  14.88$  -0.52$
|570>   Q  -1.3290  5.86$  15.41$  -0.01$
|571>   Q  0.6645  9.97$  15.84$  3.11$
|572>   Q  0.6645  8.84$  14.85$  3.16$
|573>   Q  -1.3290  9.62$  15.11$  3.26$
|574>   Q  0.6645  17.09$  16.01$  5.74$
|575>   Q  0.6645  17.64$  16.61$  4.53$
|576>   Q  -1.3290  17.63$  16.5$  5.34$
|577>   Q  0.6645  20.44$  7.08$  15.62$
|578>   Q  0.6645  18.98$  7.54$  15.21$
|579>   Q  -1.3290  19.65$  7.01$  15.23$
|580>   Q  0.6645  9.57$  8.29$  4.64$
|581>   Q  0.6645  8.28$  7.53$  4.34$
|582>   Q  -1.3290  8.73$  8.18$  4.61$
|583>   Q  0.6645  18.84$  12.34$  13.31$
|584>   Q  0.6645  18.36$  13.29$  12.2$
|585>   Q  -1.3290  18.4$  13$  12.99$
|586>   Q  0.6645  7.61$  4.75$  9.94$
|587>   Q  0.6645  8.27$  3.57$  9.15$
|588>   Q  -1.3290  8.2$  4.39$  9.43$
|589>   Q  0.6645  4.11$  14.58$  18.91$
|590>   Q  0.6645  4.62$  15.74$  18.01$
|591>   Q  -1.3290  4.64$  15.16$  18.65$
|592>   Q  0.6645  9.03$  16.46$  20.08$
|593>   Q  0.6645  9.03$  17.77$  21.02$
|594>   Q  -1.3290  9.37$  17.11$  20.56$
|595>   Q  0.6645  13.45$  18.3$  16.57$
|596>   Q  0.6645  14.48$  17.35$  16$
|597>   Q  -1.3290  14.01$  17.69$  16.62$
|598>   Q  0.6645  11.42$  18.49$  15.29$
|599>   Q  0.6645  11.14$  19.52$  16.44$
|600>   Q  -1.3290  11.65$  19.05$  15.89$
|601>   Q  0.6645  3.91$  10.58$  17.1$
|602>   Q  0.6645  3.68$  11.87$  17.76$
|603>   Q  -1.3290  4.13$  11.38$  17.32$
|604>   Q  0.6645  2.29$  12.05$  9.54$
|605>   Q  0.6645  1.32$  11.02$  10.2$
|606>   Q  -1.3290  1.62$  11.79$  10$
|607>   Q  0.6645  3.31$  7.75$  6.71$
|608>   Q  0.6645  2.05$  6.79$  7.02$
|609>   Q  -1.3290  2.59$  7.25$  6.53$
|610>   Q  0.6645  16.96$  3.68$  15.85$
|611>   Q  0.6645  17.1$  5.06$  15.21$
|612>   Q  -1.3290  17.29$  4.45$  15.76$
|613>   Q  0.6645  8.85$  5.23$  6.05$
|614>   Q  0.6645  8.86$  4.74$  7.51$
|615>   Q  -1.3290  9.16$  4.84$  6.73$
|616>   Q  0.6645  20.65$  15.45$  14.09$
|617>   Q  0.6645  19.63$  14.22$  13.77$
|618>   Q  -1.3290  20.34$  14.62$  14.14$
|619>   Q  0.6645  17.72$  9.26$  14$
|620>   Q  0.6645  18.17$  9.64$  15.46$
|621>   Q  -1.3290  17.86$  9.15$  14.85$
|622>   Q  0.6645  3.83$  12.67$  15.79$
|623>   Q  0.6645  2.87$  13.59$  15.08$
|624>   Q  -1.3290  3.55$  13.14$  15.18$
|625>   Q  0.6645  5.83$  19.29$  6.91$
|626>   Q  0.6645  5.79$  19.52$  8.52$
|627>   Q  -1.3290  6.08$  19.59$  7.7$
|628>   Q  0.6645  17.42$  10.7$  2.94$
|629>   Q  0.6645  16.82$  10.74$  4.31$
|630>   Q  -1.3290  17.35$  10.97$  3.72$
|631>   Q  0.6645  11.08$  5.37$  6.28$
|632>   Q  0.6645  12.51$  5.71$  6.69$
|633>   Q  -1.3290  11.83$  5.68$  6.15$
|634>   Q  0.6645  18.61$  13.16$  5.97$
|635>   Q  0.6645  18.21$  14.04$  7.21$
|636>   Q  -1.3290  18.21$  13.34$  6.71$
|637>   Q  0.6645  18.82$  10.51$  9.46$
|638>   Q  0.6645  19.24$  11.64$  10.44$
|639>   Q  -1.3290  19$  10.85$  10.23$
|640>   Q  0.6645  18.59$  5.81$  11.92$
|641>   Q  0.6645  18.2$  6.02$  10.57$
|642>   Q  -1.3290  18.12$  6.16$  11.36$
|643>   Q  0.6645  14.69$  8$  16.09$
|644>   Q  0.6645  16.25$  8.15$  15.83$
|645>   Q  -1.3290  15.49$  8.18$  16.28$
|646>   Q  0.6645  17.97$  16.15$  8.56$
|647>   Q  0.6645  18.92$  15.99$  7.32$
|648>   Q  -1.3290  18.56$  15.77$  8.07$
|649>   Q  0.6645  15.78$  5.61$  5.24$
|650>   Q  0.6645  16.61$  6.8$  5.83$
|651>   Q  -1.3290  15.91$  6.4$  5.53$
|652>   Q  0.6645  4.46$  6.3$  12.37$
|653>   Q  0.6645  3.84$  5.43$  13.59$
|654>   Q  -1.3290  4.15$  6.14$  13.17$
|655> *
|656> 
|657>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.000000   12.230000   11.960000
  H      9.140000   12.500000   11.330000
  H     10.240000   13.160000   12.460000
  C     11.180000   11.690000   11.280000
  H     11.700000   12.400000   10.710000
  H     11.930000   11.420000   12.030000
  C     10.820000   10.600000   10.290000
  H      9.830000   10.930000    9.800000
  H     10.630000    9.650000   10.770000
  C     11.940000   10.480000    9.220000
  H     12.880000   10.240000    9.710000
  H     11.920000   11.440000    8.680000
  O     11.630000    9.430000    8.240000
  H     11.860000    8.580000    8.680000
  O      9.580000   11.360000   13.040000
  H      8.860000   11.860000   13.500000
  O     15.570000    9.030000    8.800000
  H     14.920000    8.790000    8.110000
  H     15.430000    8.480000    9.580000
  O      6.520000   11.020000   14.080000
  H      6.740000   11.940000   14.180000
  H      5.770000   11.120000   13.470000
  O     13.000000   11.610000   14.040000
  H     12.110000   11.360000   14.330000
  H     13.530000   11.110000   14.730000
  O     14.870000   12.310000   12.050000
  H     14.300000   11.830000   12.670000
  H     15.680000   11.870000   12.280000
  O      8.140000   13.870000   14.640000
  H      7.690000   13.810000   15.450000
  H      8.110000   14.770000   14.330000
  O     13.740000   13.040000    7.570000
  H     14.550000   12.930000    8.130000
  H     13.140000   13.590000    8.130000
  O     12.270000    6.980000    9.290000
  H     11.870000    6.330000    9.860000
  H     12.880000    6.550000    8.710000
  O      9.920000   15.280000   10.020000
  H      9.380000   14.940000   10.810000
  H      9.490000   16.110000    9.840000
  O      6.750000   13.270000   17.190000
  H      6.420000   14.060000   17.640000
  H      5.960000   12.790000   16.920000
  O     10.210000   12.310000    6.890000
  H     11.090000   12.300000    6.460000
  H      9.870000   11.390000    6.980000
  O     12.720000   12.020000    5.200000
  H     13.130000   12.010000    6.070000
  H     12.990000   12.840000    4.820000
  O     17.790000    7.850000    7.010000
  H     18.370000    8.310000    6.350000
  H     17.500000    8.530000    7.680000
  O     14.080000    8.850000    6.350000
  H     13.210000    8.840000    5.940000
  H     14.510000    7.970000    6.060000
  O      9.130000    9.600000    7.230000
  H      9.140000    9.390000    6.300000
  H     10.030000    9.500000    7.570000
  O     15.640000    8.020000   11.260000
  H     14.910000    7.620000   11.860000
  H     16.430000    7.490000   11.240000
  O     11.340000   14.910000   14.450000
  H     11.460000   15.410000   15.260000
  H     10.610000   14.290000   14.550000
  O     10.600000    8.770000   13.620000
  H     10.330000    8.840000   14.540000
  H     10.420000    9.680000   13.250000
  O      7.070000    9.220000   16.190000
  H      7.230000    9.550000   17.110000
  H      6.970000   10.020000   15.650000
  O     13.860000   10.600000   16.380000
  H     14.040000   11.280000   17.010000
  H     14.570000    9.980000   16.720000
  O      7.960000   16.590000   13.640000
  H      7.540000   16.820000   14.440000
  H      8.910000   16.760000   13.880000
  O     14.030000   14.120000   15.250000
  H     14.970000   13.880000   14.970000
  H     13.460000   13.390000   15.020000
  O     13.780000   15.130000   12.720000
  H     13.250000   14.900000   13.530000
  H     14.160000   14.310000   12.400000
  O     15.610000   11.810000    9.300000
  H     15.260000   11.890000   10.190000
  H     15.560000   10.830000    9.060000
  O      7.360000   14.740000   11.380000
  H      6.650000   14.080000   11.430000
  H      7.080000   15.430000   11.960000
  O      4.590000    9.950000   11.670000
  H      5.320000    9.340000   11.560000
  H      3.990000    9.790000   10.940000
  O      5.640000   12.580000   11.340000
  H      5.410000   11.630000   11.240000
  H      4.770000   13.000000   11.460000
  O     16.920000   10.210000   12.600000
  H     17.470000   10.630000   11.920000
  H     16.490000    9.410000   12.290000
  O     10.540000   11.860000   16.630000
  H      9.900000   12.240000   15.970000
  H     10.480000   12.380000   17.400000
  Q      9.670000    6.240000   17.470000
  Q     10.680000    6.360000   18.570000
  Q     10.150000    5.950000   18.070000
  Q     11.180000   14.530000    6.440000
  Q     10.380000   14.810000    5.110000
  Q     11.000000   14.940000    5.690000
  Q     15.560000   13.900000    4.000000
  Q     16.330000   12.650000    3.510000
  Q     16.020000   13.440000    3.450000
  Q     10.750000   16.070000   21.480000
  Q     11.700000   14.840000   21.000000
  Q     11.470000   15.580000   21.390000
  Q     17.680000    6.230000    8.130000
  Q     17.370000    4.880000    8.910000
  Q     17.780000    5.610000    8.710000
  Q     16.490000    2.770000    8.480000
  Q     17.770000    2.780000    9.300000
  Q     17.300000    2.610000    8.640000
  Q      8.890000    0.780000   13.550000
  Q     10.220000    0.650000   14.390000
  Q      9.440000    0.390000   14.050000
  Q     14.490000   13.760000   18.140000
  Q     15.650000   12.940000   17.880000
  Q     14.870000   13.050000   18.060000
  Q     12.380000    6.530000   15.470000
  Q     13.450000    6.900000   14.350000
  Q     13.090000    6.890000   15.140000
  Q      7.340000   15.690000    9.690000
  Q      7.440000   16.390000    8.360000
  Q      7.250000   16.330000    9.160000
  Q     18.160000   11.410000    7.630000
  Q     18.880000   10.170000    6.960000
  Q     18.580000   10.640000    7.610000
  Q     12.420000    7.520000   20.020000
  Q     11.950000    8.270000   18.840000
  Q     12.040000    7.610000   19.290000
  Q     19.850000    9.850000   13.680000
  Q     20.670000   11.060000   13.550000
  Q     19.950000   10.660000   13.640000
  Q     21.010000    4.810000    7.720000
  Q     19.580000    5.270000    7.440000
  Q     20.420000    5.350000    7.440000
  Q      8.550000    8.100000   16.300000
  Q     10.010000    8.190000   16.730000
  Q      9.360000    7.890000   16.280000
  Q      7.900000   12.230000   -0.290000
  Q      9.140000   11.290000   -0.200000
  Q      8.400000   11.630000    0.050000
  Q      4.700000   18.230000    9.920000
  Q      6.200000   18.170000    9.900000
  Q      5.470000   18.500000   10.120000
  Q      8.740000   18.400000   19.180000
  Q      7.260000   18.740000   18.650000
  Q      8.150000   18.700000   18.600000
  Q     14.590000   16.570000   13.550000
  Q     15.460000   17.800000   13.870000
  Q     15.090000   17.060000   14.030000
  Q     15.390000   17.560000   19.690000
  Q     14.880000   18.150000   18.320000
  Q     15.090000   18.190000   19.180000
  Q      4.540000   14.550000    7.090000
  Q      3.800000   15.670000    6.260000
  Q      4.450000   15.320000    6.740000
  Q     12.770000    0.390000    7.980000
  Q     11.750000    1.280000    7.200000
  Q     12.090000    0.920000    7.890000
  Q      9.650000   17.940000    5.730000
  Q     10.690000   16.960000    6.020000
  Q     10.420000   17.720000    5.820000
  Q      5.630000    7.620000    2.370000
  Q      5.100000    6.200000    2.010000
  Q      5.470000    6.780000    2.510000
  Q     12.570000   14.840000    4.560000
  Q     13.310000   14.870000    3.290000
  Q     13.220000   14.640000    4.080000
  Q      6.510000    2.200000    7.400000
  Q      6.300000    3.250000    8.440000
  Q      6.560000    2.520000    8.170000
  Q      2.670000   14.340000    9.150000
  Q      2.320000   15.830000    9.140000
  Q      2.160000   15.010000    9.250000
  Q      0.080000   15.450000   17.570000
  Q      1.570000   15.370000   16.930000
  Q      0.930000   15.270000   17.510000
  Q      7.540000    9.690000    0.400000
  Q      7.750000    8.570000    1.480000
  Q      7.320000    8.990000    0.840000
  Q      8.110000   19.060000    4.430000
  Q      8.070000   19.330000    5.990000
  Q      7.990000   18.870000    5.260000
  Q      5.690000   10.610000    1.800000
  Q      4.700000   10.010000    0.750000
  Q      4.930000   10.430000    1.490000
  Q     10.890000   13.330000    2.650000
  Q     11.120000   11.820000    2.390000
  Q     11.230000   12.650000    2.290000
  Q     13.530000    4.040000   16.560000
  Q     14.210000    5.300000   15.850000
  Q     14.060000    4.470000   16.030000
  Q     16.240000   11.580000    6.890000
  Q     15.470000   10.460000    6.160000
  Q     15.780000   11.250000    6.260000
  Q     14.790000    3.800000    3.470000
  Q     13.590000    4.500000    2.710000
  Q     14.080000    3.830000    3.010000
  Q      9.700000   19.670000    9.370000
  Q      8.450000   20.300000    9.720000
  Q      8.990000   19.710000    9.790000
  Q      5.600000    6.170000   19.560000
  Q      6.600000    6.720000   20.470000
  Q      5.870000    6.430000   20.280000
  Q     12.460000    0.770000   14.450000
  Q     11.990000    2.030000   15.220000
  Q     11.910000    1.390000   14.640000
  Q     15.470000    2.260000   14.900000
  Q     14.870000    2.100000   13.470000
  Q     15.510000    2.210000   14.060000
  Q      8.060000    1.580000    5.860000
  Q      7.150000    2.080000    4.770000
  Q      7.330000    1.680000    5.500000
  Q     16.380000   13.910000    6.080000
  Q     14.990000   14.440000    6.470000
  Q     15.720000   14.430000    6.000000
  Q      6.940000    6.080000    3.410000
  Q      8.410000    5.350000    3.500000
  Q      7.640000    5.690000    3.770000
  Q     17.500000   13.630000   16.530000
  Q     18.070000   13.020000   17.800000
  Q     17.560000   13.010000   17.150000
  Q     14.100000    2.740000    9.680000
  Q     14.180000    2.620000    8.250000
  Q     14.400000    2.960000    8.970000
  Q     19.030000    6.800000    4.210000
  Q     17.730000    6.180000    3.640000
  Q     18.260000    6.800000    3.860000
  Q     13.500000    9.170000    2.810000
  Q     12.580000    8.500000    1.650000
  Q     12.860000    8.630000    2.460000
  Q     11.970000   20.170000    9.160000
  Q     10.850000   20.230000    8.020000
  Q     11.260000   19.910000    8.700000
  Q     16.750000   15.380000   14.570000
  Q     17.350000   13.950000   14.550000
  Q     16.970000   14.630000   14.870000
  Q      7.800000   17.960000   16.670000
  Q      6.380000   17.300000   16.570000
  Q      7.200000   17.470000   16.320000
  Q      4.490000   21.810000   12.220000
  Q      5.520000   20.670000   12.190000
  Q      5.240000   21.470000   12.140000
  Q     19.520000   17.690000   12.300000
  Q     18.650000   18.800000   11.570000
  Q     18.900000   18.000000   11.800000
  Q     15.640000    3.100000    5.660000
  Q     17.090000    3.370000    5.090000
  Q     16.260000    3.550000    5.260000
  Q     15.270000    0.950000   10.850000
  Q     16.180000    0.830000    9.630000
  Q     15.730000    0.540000   10.270000
  Q      5.630000   18.670000   12.140000
  Q      6.690000   18.330000   13.180000
  Q      6.010000   18.740000   12.870000
  Q     14.310000   11.720000   21.250000
  Q     14.540000   12.030000   19.670000
  Q     14.660000   11.670000   20.450000
  Q     13.400000    0.970000   11.350000
  Q     12.810000    2.230000   12.010000
  Q     13.450000    1.750000   11.650000
  Q      4.340000    7.740000    9.870000
  Q      5.570000    7.440000   10.590000
  Q      4.830000    7.270000   10.360000
  Q     12.570000    5.830000    4.270000
  Q     12.590000    6.740000    3.140000
  Q     12.500000    5.990000    3.470000
  Q     12.120000   20.600000   11.510000
  Q     13.360000   20.080000   10.820000
  Q     12.830000   20.660000   11.040000
  Q      9.630000    9.170000    2.210000
  Q      9.890000    7.610000    2.140000
  Q      9.740000    8.400000    1.840000
  Q      5.720000    8.080000   15.760000
  Q      4.690000    7.360000   14.780000
  Q      5.220000    7.460000   15.450000
  Q      7.080000    9.150000    4.410000
  Q      6.020000   10.040000    3.710000
  Q      6.300000    9.400000    4.170000
  Q      3.310000    8.190000   17.100000
  Q      2.380000    9.270000   16.290000
  Q      2.910000    8.960000   16.910000
  Q      3.890000   12.600000    4.130000
  Q      2.950000   12.170000    3.070000
  Q      3.220000   12.690000    3.670000
  Q     14.190000   18.260000    9.660000
  Q     15.490000   18.960000    9.940000
  Q     14.670000   18.930000    9.870000
  Q      0.480000   14.720000   14.500000
  Q      1.600000   15.520000   13.820000
  Q      1.260000   15.070000   14.450000
  Q      6.080000    4.570000   12.040000
  Q      5.250000    3.590000   11.080000
  Q      5.940000    4.050000   11.360000
  Q     10.660000   18.260000   13.330000
  Q     11.140000   16.870000   13.730000
  Q     10.730000   17.600000   13.850000
  Q     10.110000   10.560000    4.290000
  Q      8.840000   11.230000    3.740000
  Q      9.620000   10.870000    3.690000
  Q     16.760000    8.910000    1.130000
  Q     17.500000    8.530000    2.550000
  Q     17.290000    8.950000    1.830000
  Q     12.820000   16.110000   17.160000
  Q     13.020000   14.730000   16.710000
  Q     12.630000   15.320000   17.130000
  Q      1.530000    8.770000   11.890000
  Q      2.940000    8.790000   12.510000
  Q      2.130000    8.610000   12.490000
  Q     15.550000    4.700000   13.720000
  Q     16.560000    5.590000   12.820000
  Q     16.050000    5.370000   13.480000
  Q      4.250000   12.470000    8.250000
  Q      2.980000   12.680000    7.470000
  Q      3.480000   12.740000    8.110000
  Q      6.640000   12.390000    7.960000
  Q      6.120000   12.300000    9.440000
  Q      6.240000   12.020000    8.640000
  Q      3.800000    5.830000    5.660000
  Q      5.230000    5.560000    5.230000
  Q      4.500000    5.340000    5.550000
  Q      9.800000    2.820000    6.670000
  Q     10.140000    1.970000    5.350000
  Q      9.880000    2.110000    6.140000
  Q      0.160000   13.180000   12.750000
  Q      0.990000   11.980000   12.190000
  Q      0.520000   12.390000   12.760000
  Q      8.220000   15.670000   17.650000
  Q      9.240000   14.750000   18.470000
  Q      8.550000   15.260000   18.350000
  Q     12.210000   15.670000    8.020000
  Q     11.150000   14.940000    8.910000
  Q     11.740000   14.990000    8.300000
  Q      9.300000    1.220000   10.290000
  Q     10.680000    1.290000    9.440000
  Q     10.100000    1.530000   10.050000
  Q     13.020000    6.020000   18.410000
  Q     14.480000    5.540000   18.310000
  Q     13.680000    5.460000   18.540000
  Q      5.070000    5.480000    9.130000
  Q      5.060000    5.490000    7.550000
  Q      5.030000    5.160000    8.330000
  Q     -0.240000    9.130000   10.960000
  Q      0.220000    8.670000    9.620000
  Q      0.320000    9.100000   10.330000
  Q      3.290000   17.500000   13.430000
  Q      4.360000   18.570000   14.080000
  Q      3.660000   17.980000   14.060000
  Q     14.000000    8.100000   21.640000
  Q     13.430000    6.690000   22.030000
  Q     13.410000    7.500000   21.750000
  Q     20.120000   13.830000   10.750000
  Q     18.840000   14.330000    9.910000
  Q     19.340000   13.780000   10.350000
  Q     10.720000    2.470000   11.610000
  Q     11.150000    2.440000   13.150000
  Q     11.060000    2.770000   12.350000
  Q      5.230000   11.250000    5.540000
  Q      6.070000   12.490000    5.120000
  Q      5.360000   12.040000    5.310000
  Q      7.720000    9.600000   19.260000
  Q      8.240000    8.100000   19.450000
  Q      8.260000    8.920000   19.190000
  Q      4.820000    8.910000    5.580000
  Q      5.610000    8.940000    6.950000
  Q      4.910000    8.950000    6.430000
  Q     10.660000   18.000000    4.080000
  Q      9.940000   18.630000    2.930000
  Q     10.500000   18.100000    3.290000
  Q     14.870000   16.480000    5.080000
  Q     14.410000   17.840000    4.540000
  Q     14.790000   17.310000    5.080000
  Q      7.640000   11.860000    2.170000
  Q      7.090000   12.850000    3.030000
  Q      7.220000   12.050000    2.820000
  Q     20.530000    5.940000    9.480000
  Q     21.050000    5.880000   10.920000
  Q     20.690000    5.580000   10.240000
  Q      6.670000    2.870000   16.150000
  Q      7.420000    4.220000   15.880000
  Q      7.120000    3.580000   16.360000
  Q     14.800000    5.820000    7.110000
  Q     14.320000    4.860000    8.230000
  Q     14.230000    5.490000    7.660000
  Q      5.480000    6.040000   17.090000
  Q      6.230000    4.790000   17.550000
  Q      5.700000    5.430000   17.640000
  Q     10.260000    9.230000   21.620000
  Q      9.870000    9.430000   20.260000
  Q     10.200000    9.680000   20.950000
  Q     11.300000   12.980000   21.810000
  Q     11.570000   11.740000   21.010000
  Q     11.510000   12.560000   21.100000
  Q     16.440000   18.230000    7.780000
  Q     15.770000   18.330000    6.350000
  Q     16.070000   18.600000    7.110000
  Q      1.790000    9.750000   14.160000
  Q      1.490000   11.330000   14.280000
  Q      1.530000   10.490000   14.540000
  Q     12.120000   17.070000    2.560000
  Q     12.470000   16.220000    1.200000
  Q     12.590000   16.580000    2.000000
  Q     14.090000   16.070000   10.950000
  Q     13.870000   16.060000    9.440000
  Q     14.290000   16.210000   10.150000
  Q      9.520000    7.350000   13.120000
  Q      9.480000    6.380000   11.870000
  Q      9.150000    6.860000   12.520000
  Q      5.600000   11.170000   18.650000
  Q      5.560000   10.210000   19.940000
  Q      5.930000   10.690000   19.350000
  Q     12.040000    2.260000    3.850000
  Q     11.050000    1.580000    3.050000
  Q     11.370000    1.820000    3.760000
  Q      8.410000   20.860000   15.000000
  Q      7.640000   20.770000   16.380000
  Q      7.840000   20.540000   15.570000
  Q      3.180000   18.040000    8.300000
  Q      3.900000   16.750000    8.140000
  Q      3.360000   17.240000    8.500000
  Q     20.450000   11.980000    8.500000
  Q     21.820000   12.430000    9.180000
  Q     21.230000   12.430000    8.570000
  Q     19.300000    9.230000   11.500000
  Q     19.230000    7.720000   11.750000
  Q     19.570000    8.470000   11.760000
  Q     16.350000   19.600000   14.260000
  Q     16.060000   19.900000   12.690000
  Q     15.890000   19.660000   13.520000
  Q     20.470000    9.520000    5.310000
  Q     19.050000   10.020000    4.840000
  Q     19.620000    9.550000    5.290000
  Q     11.160000   13.340000   19.370000
  Q     11.320000   14.430000   18.180000
  Q     10.900000   13.820000   18.680000
  Q      5.610000   19.780000   14.980000
  Q      4.310000   20.560000   14.760000
  Q      4.850000   20.010000   15.180000
  Q      3.970000   16.710000   15.860000
  Q      3.870000   15.240000   15.650000
  Q      4.120000   15.930000   16.070000
  Q      6.390000   10.020000    8.520000
  Q      7.400000    9.240000    7.800000
  Q      6.740000    9.320000    8.270000
  Q     17.620000   17.310000   10.230000
  Q     16.150000   16.860000    9.750000
  Q     16.960000   17.210000    9.670000
  Q      7.580000    5.690000   13.510000
  Q      6.240000    5.550000   14.070000
  Q      6.950000    5.260000   13.830000
  Q      2.530000   15.700000   11.890000
  Q      1.670000   16.980000   11.610000
  Q      2.180000   16.450000   12.050000
  Q      4.860000   18.460000   18.390000
  Q      5.330000   17.150000   19.200000
  Q      5.400000   17.840000   18.660000
  Q     14.590000    1.080000    5.700000
  Q     14.900000    1.290000    7.090000
  Q     14.690000    1.560000    6.360000
  Q     18.650000   10.070000   17.390000
  Q     18.340000   11.380000   16.510000
  Q     18.780000   10.680000   16.800000
  Q      6.890000   15.180000    4.250000
  Q      6.170000   15.030000    2.870000
  Q      6.810000   14.910000    3.450000
  Q      6.180000    3.250000    2.190000
  Q      6.980000    3.940000    3.360000
  Q      6.730000    3.310000    2.830000
  Q     16.080000    6.870000   17.720000
  Q     16.610000    5.360000   17.340000
  Q     16.400000    6.050000   17.830000
  Q      7.460000   16.930000    5.930000
  Q      6.230000   16.070000    6.430000
  Q      7.010000   16.220000    6.250000
  Q     -0.370000   15.510000   11.550000
  Q      0.520000   14.640000   10.530000
  Q      0.060000   14.810000   11.270000
  Q     13.390000   17.780000    7.260000
  Q     12.140000   18.060000    8.100000
  Q     12.840000   17.620000    7.860000
  Q     12.590000    8.170000   12.970000
  Q     12.860000    7.190000   11.910000
  Q     13.060000    7.630000   12.560000
  Q      7.870000   20.480000    7.490000
  Q      8.990000   21.620000    7.050000
  Q      8.590000   20.800000    7.100000
  Q     14.380000   11.020000    2.810000
  Q     14.030000   10.580000    4.130000
  Q     14.360000   10.470000    3.400000
  Q      2.560000   13.420000   11.110000
  Q      3.000000   13.490000   12.620000
  Q      3.080000   13.600000   11.770000
  Q     13.010000   12.560000    1.890000
  Q     14.570000   13.010000    1.860000
  Q     13.870000   12.510000    1.690000
  Q      7.090000    2.740000   12.630000
  Q      6.910000    1.300000   12.320000
  Q      7.200000    1.930000   12.770000
  Q      7.520000   14.190000    6.880000
  Q      8.560000   13.150000    6.730000
  Q      7.770000   13.430000    6.700000
  Q     10.780000    4.520000   11.550000
  Q      9.730000    4.910000   10.540000
  Q     10.430000    5.040000   10.980000
  Q     11.590000    2.550000   17.480000
  Q     11.310000    4.080000   17.210000
  Q     11.550000    3.290000   17.010000
  Q      6.530000   12.490000   20.130000
  Q      7.240000   13.700000   19.500000
  Q      6.880000   13.270000   20.140000
  Q      2.150000   13.110000   19.270000
  Q      3.390000   12.730000   20.170000
  Q      2.980000   12.980000   19.450000
  Q     11.830000    8.660000    4.180000
  Q     11.440000    7.860000    5.470000
  Q     11.450000    8.540000    4.950000
  Q     10.070000    5.280000    1.450000
  Q     10.860000    5.570000    2.710000
  Q     10.140000    5.490000    2.280000
  Q      7.880000    8.270000   11.750000
  Q      7.090000    8.930000   10.390000
  Q      7.210000    8.600000   11.220000
  Q     10.270000   20.620000   12.920000
  Q      9.800000   20.050000   11.710000
  Q     10.320000   20.110000   12.320000
  Q     14.170000   20.830000   14.170000
  Q     13.020000   20.200000   15.040000
  Q     13.510000   20.850000   14.690000
  Q      3.730000    9.430000    8.220000
  Q      2.570000    8.740000    9.070000
  Q      3.280000    9.200000    8.930000
  Q     11.260000   10.260000   16.860000
  Q     12.470000    9.450000   17.000000
  Q     11.680000    9.610000   17.150000
  Q      5.280000   15.930000   -0.220000
  Q      6.260000   14.880000   -0.520000
  Q      5.860000   15.410000   -0.010000
  Q      9.970000   15.840000    3.110000
  Q      8.840000   14.850000    3.160000
  Q      9.620000   15.110000    3.260000
  Q     17.090000   16.010000    5.740000
  Q     17.640000   16.610000    4.530000
  Q     17.630000   16.500000    5.340000
  Q     20.440000    7.080000   15.620000
  Q     18.980000    7.540000   15.210000
  Q     19.650000    7.010000   15.230000
  Q      9.570000    8.290000    4.640000
  Q      8.280000    7.530000    4.340000
  Q      8.730000    8.180000    4.610000
  Q     18.840000   12.340000   13.310000
  Q     18.360000   13.290000   12.200000
  Q     18.400000   13.000000   12.990000
  Q      7.610000    4.750000    9.940000
  Q      8.270000    3.570000    9.150000
  Q      8.200000    4.390000    9.430000
  Q      4.110000   14.580000   18.910000
  Q      4.620000   15.740000   18.010000
  Q      4.640000   15.160000   18.650000
  Q      9.030000   16.460000   20.080000
  Q      9.030000   17.770000   21.020000
  Q      9.370000   17.110000   20.560000
  Q     13.450000   18.300000   16.570000
  Q     14.480000   17.350000   16.000000
  Q     14.010000   17.690000   16.620000
  Q     11.420000   18.490000   15.290000
  Q     11.140000   19.520000   16.440000
  Q     11.650000   19.050000   15.890000
  Q      3.910000   10.580000   17.100000
  Q      3.680000   11.870000   17.760000
  Q      4.130000   11.380000   17.320000
  Q      2.290000   12.050000    9.540000
  Q      1.320000   11.020000   10.200000
  Q      1.620000   11.790000   10.000000
  Q      3.310000    7.750000    6.710000
  Q      2.050000    6.790000    7.020000
  Q      2.590000    7.250000    6.530000
  Q     16.960000    3.680000   15.850000
  Q     17.100000    5.060000   15.210000
  Q     17.290000    4.450000   15.760000
  Q      8.850000    5.230000    6.050000
  Q      8.860000    4.740000    7.510000
  Q      9.160000    4.840000    6.730000
  Q     20.650000   15.450000   14.090000
  Q     19.630000   14.220000   13.770000
  Q     20.340000   14.620000   14.140000
  Q     17.720000    9.260000   14.000000
  Q     18.170000    9.640000   15.460000
  Q     17.860000    9.150000   14.850000
  Q      3.830000   12.670000   15.790000
  Q      2.870000   13.590000   15.080000
  Q      3.550000   13.140000   15.180000
  Q      5.830000   19.290000    6.910000
  Q      5.790000   19.520000    8.520000
  Q      6.080000   19.590000    7.700000
  Q     17.420000   10.700000    2.940000
  Q     16.820000   10.740000    4.310000
  Q     17.350000   10.970000    3.720000
  Q     11.080000    5.370000    6.280000
  Q     12.510000    5.710000    6.690000
  Q     11.830000    5.680000    6.150000
  Q     18.610000   13.160000    5.970000
  Q     18.210000   14.040000    7.210000
  Q     18.210000   13.340000    6.710000
  Q     18.820000   10.510000    9.460000
  Q     19.240000   11.640000   10.440000
  Q     19.000000   10.850000   10.230000
  Q     18.590000    5.810000   11.920000
  Q     18.200000    6.020000   10.570000
  Q     18.120000    6.160000   11.360000
  Q     14.690000    8.000000   16.090000
  Q     16.250000    8.150000   15.830000
  Q     15.490000    8.180000   16.280000
  Q     17.970000   16.150000    8.560000
  Q     18.920000   15.990000    7.320000
  Q     18.560000   15.770000    8.070000
  Q     15.780000    5.610000    5.240000
  Q     16.610000    6.800000    5.830000
  Q     15.910000    6.400000    5.530000
  Q      4.460000    6.300000   12.370000
  Q      3.840000    5.430000   13.590000
  Q      4.150000    6.140000   13.170000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.897261   23.111351   22.601125
   1 H     1.0000    0     1.008   17.272097   23.621577   21.410597
   2 H     1.0000    0     1.008   19.350796   24.868796   23.545988
   3 C     6.0000    0    12.011   21.127138   22.090899   21.316111
   4 H     1.0000    0     1.008   22.109796   23.432604   20.238967
   5 H     1.0000    0     1.008   22.544433   21.580672   22.733405
   6 C     6.0000    0    12.011   20.446837   20.031097   19.445282
   7 H     1.0000    0     1.008   18.576008   20.654707   18.519316
   8 H     1.0000    0     1.008   20.087789   18.235857   20.352350
   9 C     6.0000    0    12.011   22.563330   19.804330   17.423275
  10 H     1.0000    0     1.008   24.339673   19.350796   18.349241
  11 H     1.0000    0     1.008   22.525536   21.618467   16.402823
  12 O     8.0000    0    15.999   21.977515   17.820117   15.571343
  13 H     1.0000    0     1.008   22.412152   16.213850   16.402823
  14 O     8.0000    0    15.999   18.103576   21.467289   24.642029
  15 H     1.0000    0     1.008   16.742974   22.412152   25.511303
  16 O     8.0000    0    15.999   29.423036   17.064227   16.629590
  17 H     1.0000    0     1.008   28.194714   16.610693   15.325679
  18 H     1.0000    0     1.008   29.158474   16.024878   18.103576
  19 O     8.0000    0    15.999   12.321014   20.824782   26.607344
  20 H     1.0000    0     1.008   12.736754   22.563330   26.796317
  21 H     1.0000    0     1.008   10.903720   21.013755   25.454611
  22 O     8.0000    0    15.999   24.566440   21.939720   26.531755
  23 H     1.0000    0     1.008   22.884583   21.467289   27.079775
  24 H     1.0000    0     1.008   25.567995   20.994857   27.835666
  25 O     8.0000    0    15.999   28.100228   23.262529   22.771200
  26 H     1.0000    0     1.008   27.023084   22.355460   23.942830
  27 H     1.0000    0     1.008   29.630906   22.431049   23.205837
  28 O     8.0000    0    15.999   15.382371   26.210501   27.665591
  29 H     1.0000    0     1.008   14.531994   26.097118   29.196269
  30 H     1.0000    0     1.008   15.325679   27.911255   27.079775
  31 O     8.0000    0    15.999   25.964837   24.642029   14.305227
  32 H     1.0000    0     1.008   27.495515   24.434159   15.363473
  33 H     1.0000    0     1.008   24.831001   25.681378   15.363473
  34 O     8.0000    0    15.999   23.186940   13.190288   17.555556
  35 H     1.0000    0     1.008   22.431049   11.961966   18.632700
  36 H     1.0000    0     1.008   24.339673   12.377706   16.459515
  37 O     8.0000    0    15.999   18.746083   28.875015   18.935056
  38 H     1.0000    0     1.008   17.725631   28.232508   20.427940
  39 H     1.0000    0     1.008   17.933501   30.443488   18.594905
  40 O     8.0000    0    15.999   12.755651   25.076666   32.484392
  41 H     1.0000    0     1.008   12.132042   26.569549   33.334769
  42 H     1.0000    0     1.008   11.262768   24.169597   31.974166
  43 O     8.0000    0    15.999   19.294104   23.262529   13.020213
  44 H     1.0000    0     1.008   20.957063   23.243631   12.207631
  45 H     1.0000    0     1.008   18.651597   21.523981   13.190288
  46 O     8.0000    0    15.999   24.037316   22.714508    9.826576
  47 H     1.0000    0     1.008   24.812104   22.695611   11.470638
  48 H     1.0000    0     1.008   24.547542   24.264084    9.108480
  49 O     8.0000    0    15.999   33.618228   14.834350   13.246980
  50 H     1.0000    0     1.008   34.714269   15.703624   11.999761
  51 H     1.0000    0     1.008   33.070207   16.119364   14.513097
  52 O     8.0000    0    15.999   26.607344   16.724076   11.999761
  53 H     1.0000    0     1.008   24.963282   16.705179   11.224973
  54 H     1.0000    0     1.008   27.419926   15.061117   11.451740
  55 O     8.0000    0    15.999   17.253200   18.141371   13.662720
  56 H     1.0000    0     1.008   17.272097   17.744528   11.905275
  57 H     1.0000    0     1.008   18.953953   17.952398   14.305227
  58 O     8.0000    0    15.999   29.555317   15.155604   21.278316
  59 H     1.0000    0     1.008   28.175817   14.399713   22.412152
  60 H     1.0000    0     1.008   31.048200   14.154049   21.240522
  61 O     8.0000    0    15.999   21.429494   28.175817   27.306543
  62 H     1.0000    0     1.008   21.656261   29.120680   28.837221
  63 H     1.0000    0     1.008   20.049994   27.004186   27.495515
  64 O     8.0000    0    15.999   20.031097   16.572898   25.738070
  65 H     1.0000    0     1.008   19.520871   16.705179   27.476618
  66 H     1.0000    0     1.008   19.690946   18.292549   25.038871
  67 O     8.0000    0    15.999   13.360364   17.423275   30.594666
  68 H     1.0000    0     1.008   13.662720   18.046885   32.333214
  69 H     1.0000    0     1.008   13.171391   18.935056   29.574214
  70 O     8.0000    0    15.999   26.191604   20.031097   30.953714
  71 H     1.0000    0     1.008   26.531755   21.316111   32.144242
  72 H     1.0000    0     1.008   27.533310   18.859467   31.596221
  73 O     8.0000    0    15.999   15.042220   31.350557   25.775864
  74 H     1.0000    0     1.008   14.248535   31.785194   27.287645
  75 H     1.0000    0     1.008   16.837460   31.671810   26.229399
  76 O     8.0000    0    15.999   26.512858   26.682933   28.818324
  77 H     1.0000    0     1.008   28.289200   26.229399   28.289200
  78 H     1.0000    0     1.008   25.435714   25.303433   28.383687
  79 O     8.0000    0    15.999   26.040426   28.591556   24.037316
  80 H     1.0000    0     1.008   25.038871   28.156919   25.567995
  81 H     1.0000    0     1.008   26.758522   27.041981   23.432604
  82 O     8.0000    0    15.999   29.498625   22.317666   17.574453
  83 H     1.0000    0     1.008   28.837221   22.468844   19.256309
  84 H     1.0000    0     1.008   29.404139   20.465734   17.120919
  85 O     8.0000    0    15.999   13.908384   27.854563   21.505083
  86 H     1.0000    0     1.008   12.566679   26.607344   21.599570
  87 H     1.0000    0     1.008   13.379261   29.158474   22.601125
  88 O     8.0000    0    15.999    8.673843   18.802775   22.053104
  89 H     1.0000    0     1.008   10.053343   17.650042   21.845234
  90 H     1.0000    0     1.008    7.540007   18.500419   20.673604
  91 O     8.0000    0    15.999   10.658055   23.772755   21.429494
  92 H     1.0000    0     1.008   10.223418   21.977515   21.240522
  93 H     1.0000    0     1.008    9.013994   24.566440   21.656261
  94 O     8.0000    0    15.999   31.974166   19.294104   23.810549
  95 H     1.0000    0     1.008   33.013516   20.087789   22.525536
  96 H     1.0000    0     1.008   31.161584   17.782323   23.224734
  97 O     8.0000    0    15.999   19.917713   22.412152   31.426146
  98 H     1.0000    0     1.008   18.708289   23.130248   30.178926
  99 H     1.0000    0     1.008   19.804330   23.394810   32.881235
 100 Q     0.6645    0     0.000   18.273652   11.791891   33.013516
 101 Q     0.6645    0     0.000   20.182275   12.018658   35.092214
 102 Q    -1.3290    0     0.000   19.180720   11.243870   34.147351
 103 Q     0.6645    0     0.000   21.127138   27.457721   12.169836
 104 Q     0.6645    0     0.000   19.615357   27.986844    9.656501
 105 Q    -1.3290    0     0.000   20.786987   28.232508   10.752542
 106 Q     0.6645    0     0.000   29.404139   26.267193    7.558905
 107 Q     0.6645    0     0.000   30.859228   23.905036    6.632939
 108 Q    -1.3290    0     0.000   30.273413   25.397919    6.519555
 109 Q     0.6645    0     0.000   20.314556   30.367899   40.591317
 110 Q     0.6645    0     0.000   22.109796   28.043536   39.684249
 111 Q    -1.3290    0     0.000   21.675159   29.441933   40.421242
 112 Q     0.6645    0     0.000   33.410358   11.772994   15.363473
 113 Q     0.6645    0     0.000   32.824543    9.221864   16.837460
 114 Q    -1.3290    0     0.000   33.599331   10.601364   16.459515
 115 Q     0.6645    0     0.000   31.161584    5.234541   16.024878
 116 Q     0.6645    0     0.000   33.580433    5.253439   17.574453
 117 Q    -1.3290    0     0.000   32.692262    4.932185   16.327234
 118 Q     0.6645    0     0.000   16.799665    1.473986   25.605789
 119 Q     0.6645    0     0.000   19.313001    1.228322   27.193159
 120 Q    -1.3290    0     0.000   17.839015    0.736993   26.550652
 121 Q     0.6645    0     0.000   27.382132   26.002632   34.279632
 122 Q     0.6645    0     0.000   29.574214   24.453056   33.788303
 123 Q    -1.3290    0     0.000   28.100228   24.660926   34.128454
 124 Q     0.6645    0     0.000   23.394810   12.339912   29.234063
 125 Q     0.6645    0     0.000   25.416817   13.039110   27.117570
 126 Q    -1.3290    0     0.000   24.736515   13.020213   28.610454
 127 Q     0.6645    0     0.000   13.870590   29.649803   18.311446
 128 Q     0.6645    0     0.000   14.059562   30.972611   15.798110
 129 Q    -1.3290    0     0.000   13.700514   30.859228   17.309891
 130 Q     0.6645    0     0.000   34.317427   21.561775   14.418610
 131 Q     0.6645    0     0.000   35.678029   19.218515   13.152494
 132 Q    -1.3290    0     0.000   35.111112   20.106686   14.380816
 133 Q     0.6645    0     0.000   23.470399   14.210741   37.832317
 134 Q     0.6645    0     0.000   22.582227   15.628035   35.602440
 135 Q    -1.3290    0     0.000   22.752303   14.380816   36.452817
 136 Q     0.6645    0     0.000   37.511064   18.613802   25.851454
 137 Q     0.6645    0     0.000   39.060639   20.900371   25.605789
 138 Q    -1.3290    0     0.000   37.700036   20.144481   25.775864
 139 Q     0.6645    0     0.000   39.703146    9.089583   14.588686
 140 Q     0.6645    0     0.000   37.000838    9.958857   14.059562
 141 Q    -1.3290    0     0.000   38.588208   10.110035   14.059562
 142 Q     0.6645    0     0.000   16.157158   15.306782   30.802536
 143 Q     0.6645    0     0.000   18.916159   15.476857   31.615118
 144 Q    -1.3290    0     0.000   17.687837   14.909939   30.764741
 145 Q     0.6645    0     0.000   14.928836   23.111351   -0.548021
 146 Q     0.6645    0     0.000   17.272097   21.335008   -0.377945
 147 Q    -1.3290    0     0.000   15.873700   21.977515    0.094486
 148 Q     0.6645    0     0.000    8.881713   34.449707   18.746083
 149 Q     0.6645    0     0.000   11.716302   34.336324   18.708289
 150 Q    -1.3290    0     0.000   10.336802   34.959933   19.124028
 151 Q     0.6645    0     0.000   16.516206   34.770961   36.244947
 152 Q     0.6645    0     0.000   13.719412   35.413468   35.243392
 153 Q    -1.3290    0     0.000   15.401268   35.337879   35.148906
 154 Q     0.6645    0     0.000   27.571104   31.312762   25.605789
 155 Q     0.6645    0     0.000   29.215166   33.637125   26.210501
 156 Q    -1.3290    0     0.000   28.515967   32.238728   26.512858
 157 Q     0.6645    0     0.000   29.082885   33.183591   37.208708
 158 Q     0.6645    0     0.000   28.119125   34.298529   34.619783
 159 Q    -1.3290    0     0.000   28.515967   34.374118   36.244947
 160 Q     0.6645    0     0.000    8.579357   27.495515   13.398158
 161 Q     0.6645    0     0.000    7.180959   29.612009   11.829686
 162 Q    -1.3290    0     0.000    8.409281   28.950604   12.736754
 163 Q     0.6645    0     0.000   24.131803    0.736993   15.080015
 164 Q     0.6645    0     0.000   22.204282    2.418849   13.606028
 165 Q    -1.3290    0     0.000   22.846789    1.738548   14.909939
 166 Q     0.6645    0     0.000   18.235857   33.901687   10.828131
 167 Q     0.6645    0     0.000   20.201172   32.049755   11.376151
 168 Q    -1.3290    0     0.000   19.690946   33.485947   10.998206
 169 Q     0.6645    0     0.000   10.639158   14.399713    4.478651
 170 Q     0.6645    0     0.000    9.637603   11.716302    3.798350
 171 Q    -1.3290    0     0.000   10.336802   12.812343    4.743213
 172 Q     0.6645    0     0.000   23.753858   28.043536    8.617151
 173 Q     0.6645    0     0.000   25.152255   28.100228    6.217199
 174 Q    -1.3290    0     0.000   24.982179   27.665591    7.710083
 175 Q     0.6645    0     0.000   12.302117    4.157397   13.983973
 176 Q     0.6645    0     0.000   11.905275    6.141610   15.949289
 177 Q    -1.3290    0     0.000   12.396603    4.762110   15.439063
 178 Q     0.6645    0     0.000    5.045569   27.098673   17.290994
 179 Q     0.6645    0     0.000    4.384165   29.914365   17.272097
 180 Q    -1.3290    0     0.000    4.081808   28.364789   17.479967
 181 Q     0.6645    0     0.000    0.151178   29.196269   33.202488
 182 Q     0.6645    0     0.000    2.966870   29.045091   31.993063
 183 Q    -1.3290    0     0.000    1.757445   28.856118   33.089105
 184 Q     0.6645    0     0.000   14.248535   18.311446    0.755890
 185 Q     0.6645    0     0.000   14.645378   16.194953    2.796795
 186 Q    -1.3290    0     0.000   13.832795   16.988638    1.587370
 187 Q     0.6645    0     0.000   15.325679   36.018180    8.371487
 188 Q     0.6645    0     0.000   15.250090   36.528406   11.319460
 189 Q    -1.3290    0     0.000   15.098912   35.659132    9.939959
 190 Q     0.6645    0     0.000   10.752542   20.049994    3.401507
 191 Q     0.6645    0     0.000    8.881713   18.916159    1.417295
 192 Q    -1.3290    0     0.000    9.316350   19.709844    2.815692
 193 Q     0.6645    0     0.000   20.579118   25.190049    5.007774
 194 Q     0.6645    0     0.000   21.013755   22.336563    4.516445
 195 Q    -1.3290    0     0.000   21.221624   23.905036    4.327473
 196 Q     0.6645    0     0.000   25.567995    7.634494   31.293865
 197 Q     0.6645    0     0.000   26.853008   10.015549   29.952159
 198 Q    -1.3290    0     0.000   26.569549    8.447076   30.292310
 199 Q     0.6645    0     0.000   30.689152   21.883029   13.020213
 200 Q     0.6645    0     0.000   29.234063   19.766535   11.640713
 201 Q    -1.3290    0     0.000   29.819878   21.259419   11.829686
 202 Q     0.6645    0     0.000   27.949050    7.180959    6.557350
 203 Q     0.6645    0     0.000   25.681378    8.503768    5.121158
 204 Q    -1.3290    0     0.000   26.607344    7.237651    5.688076
 205 Q     0.6645    0     0.000   18.330343   37.170913   17.706734
 206 Q     0.6645    0     0.000   15.968186   38.361441   18.368138
 207 Q    -1.3290    0     0.000   16.988638   37.246502   18.500419
 208 Q     0.6645    0     0.000   10.582466   11.659610   36.963043
 209 Q     0.6645    0     0.000   12.472192   12.698960   38.682694
 210 Q    -1.3290    0     0.000   11.092692   12.150939   38.323646
 211 Q     0.6645    0     0.000   23.545988    1.455089   27.306543
 212 Q     0.6645    0     0.000   22.657816    3.836144   28.761632
 213 Q    -1.3290    0     0.000   22.506638    2.626719   27.665591
 214 Q     0.6645    0     0.000   29.234063    4.270781   28.156919
 215 Q     0.6645    0     0.000   28.100228    3.968425   25.454611
 216 Q    -1.3290    0     0.000   29.309652    4.176295   26.569549
 217 Q     0.6645    0     0.000   15.231193    2.985767   11.073795
 218 Q     0.6645    0     0.000   13.511542    3.930630    9.013994
 219 Q    -1.3290    0     0.000   13.851693    3.174740   10.393494
 220 Q     0.6645    0     0.000   30.953714   26.286091   11.489535
 221 Q     0.6645    0     0.000   28.326995   27.287645   12.226528
 222 Q    -1.3290    0     0.000   29.706495   27.268748   11.338357
 223 Q     0.6645    0     0.000   13.114699   11.489535    6.443966
 224 Q     0.6645    0     0.000   15.892597   10.110035    6.614041
 225 Q    -1.3290    0     0.000   14.437508   10.752542    7.124268
 226 Q     0.6645    0     0.000   33.070207   25.756967   31.237173
 227 Q     0.6645    0     0.000   34.147351   24.604234   33.637125
 228 Q    -1.3290    0     0.000   33.183591   24.585337   32.408803
 229 Q     0.6645    0     0.000   26.645138    5.177850   18.292549
 230 Q     0.6645    0     0.000   26.796317    4.951082   15.590241
 231 Q    -1.3290    0     0.000   27.212056    5.593589   16.950843
 232 Q     0.6645    0     0.000   35.961488   12.850138    7.955747
 233 Q     0.6645    0     0.000   33.504844   11.678508    6.878603
 234 Q    -1.3290    0     0.000   34.506399   12.850138    7.294343
 235 Q     0.6645    0     0.000   25.511303   17.328789    5.310130
 236 Q     0.6645    0     0.000   23.772755   16.062672    3.118048
 237 Q    -1.3290    0     0.000   24.301878   16.308337    4.648726
 238 Q     0.6645    0     0.000   22.620022   38.115776   17.309891
 239 Q     0.6645    0     0.000   20.503529   38.229160   15.155604
 240 Q    -1.3290    0     0.000   21.278316   37.624447   16.440617
 241 Q     0.6645    0     0.000   31.652913   29.063988   27.533310
 242 Q     0.6645    0     0.000   32.786748   26.361680   27.495515
 243 Q    -1.3290    0     0.000   32.068652   27.646693   28.100228
 244 Q     0.6645    0     0.000   14.739864   33.939481   31.501735
 245 Q     0.6645    0     0.000   12.056453   32.692262   31.312762
 246 Q    -1.3290    0     0.000   13.606028   33.013516   30.840331
 247 Q     0.6645    0     0.000    8.484870   41.214927   23.092453
 248 Q     0.6645    0     0.000   10.431288   39.060639   23.035762
 249 Q    -1.3290    0     0.000    9.902165   40.572420   22.941275
 250 Q     0.6645    0     0.000   36.887454   33.429255   23.243631
 251 Q     0.6645    0     0.000   35.243392   35.526851   21.864131
 252 Q    -1.3290    0     0.000   35.715824   34.015070   22.298768
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 314 Q     0.6645    0     0.000    5.555795   16.610693   23.640474
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 316 Q     0.6645    0     0.000   29.385241    8.881713   25.927043
 317 Q     0.6645    0     0.000   31.293865   10.563569   24.226289
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 401 Q     0.6645    0     0.000   29.800981   34.638680   11.999761
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 476 Q     0.6645    0     0.000   31.388351   10.128932   32.767851
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 488 Q     0.6645    0     0.000   24.301878   13.587131   22.506638
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 493 Q     0.6645    0     0.000   27.174262   20.824782    5.310130
 494 Q     0.6645    0     0.000   26.512858   19.993302    7.804569
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 496 Q     0.6645    0     0.000    4.837699   25.360125   20.994857
 497 Q     0.6645    0     0.000    5.669178   25.492406   23.848344
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 499 Q     0.6645    0     0.000   24.585337   23.734960    3.571582
 500 Q     0.6645    0     0.000   27.533310   24.585337    3.514891
 501 Q    -1.3290    0     0.000   26.210501   23.640474    3.193637
 502 Q     0.6645    0     0.000   13.398158    5.177850   23.867241
 503 Q     0.6645    0     0.000   13.058008    2.456644   23.281426
 504 Q    -1.3290    0     0.000   13.606028    3.647171   24.131803
 505 Q     0.6645    0     0.000   14.210741   26.815214   13.001316
 506 Q     0.6645    0     0.000   16.176056   24.849899   12.717857
 507 Q    -1.3290    0     0.000   14.683172   25.379022   12.661165
 508 Q     0.6645    0     0.000   20.371248    8.541562   21.826337
 509 Q     0.6645    0     0.000   18.387035    9.278555   19.917713
 510 Q    -1.3290    0     0.000   19.709844    9.524220   20.749193
 511 Q     0.6645    0     0.000   21.901926    4.818802   33.032413
 512 Q     0.6645    0     0.000   21.372803    7.710083   32.522187
 513 Q    -1.3290    0     0.000   21.826337    6.217199   32.144242
 514 Q     0.6645    0     0.000   12.339912   23.602679   38.040187
 515 Q     0.6645    0     0.000   13.681617   25.889248   36.849660
 516 Q    -1.3290    0     0.000   13.001316   25.076666   38.059084
 517 Q     0.6645    0     0.000    4.062911   24.774310   36.415023
 518 Q     0.6645    0     0.000    6.406172   24.056214   38.115776
 519 Q    -1.3290    0     0.000    5.631384   24.528645   36.755173
 520 Q     0.6645    0     0.000   22.355460   16.365028    7.899055
 521 Q     0.6645    0     0.000   21.618467   14.853247   10.336802
 522 Q    -1.3290    0     0.000   21.637364   16.138261    9.354144
 523 Q     0.6645    0     0.000   19.029542    9.977754    2.740103
 524 Q     0.6645    0     0.000   20.522426   10.525775    5.121158
 525 Q    -1.3290    0     0.000   19.161823   10.374596    4.308576
 526 Q     0.6645    0     0.000   14.891042   15.628035   22.204282
 527 Q     0.6645    0     0.000   13.398158   16.875254   19.634255
 528 Q    -1.3290    0     0.000   13.624925   16.251645   21.202727
 529 Q     0.6645    0     0.000   19.407487   38.966153   24.415262
 530 Q     0.6645    0     0.000   18.519316   37.889009   22.128693
 531 Q    -1.3290    0     0.000   19.501974   38.002393   23.281426
 532 Q     0.6645    0     0.000   26.777419   39.362995   26.777419
 533 Q     0.6645    0     0.000   24.604234   38.172468   28.421481
 534 Q    -1.3290    0     0.000   25.530200   39.400790   27.760077
 535 Q     0.6645    0     0.000    7.048678   17.820117   15.533549
 536 Q     0.6645    0     0.000    4.856596   16.516206   17.139816
 537 Q    -1.3290    0     0.000    6.198302   17.385480   16.875254
 538 Q     0.6645    0     0.000   21.278316   19.388590   31.860783
 539 Q     0.6645    0     0.000   23.564885   17.857912   32.125344
 540 Q    -1.3290    0     0.000   22.072001   18.160268   32.408803
 541 Q     0.6645    0     0.000    9.977754   30.103337   -0.415740
 542 Q     0.6645    0     0.000   11.829686   28.119125   -0.982658
 543 Q    -1.3290    0     0.000   11.073795   29.120680   -0.018897
 544 Q     0.6645    0     0.000   18.840570   29.933262    5.877048
 545 Q     0.6645    0     0.000   16.705179   28.062433    5.971535
 546 Q    -1.3290    0     0.000   18.179165   28.553762    6.160507
 547 Q     0.6645    0     0.000   32.295420   30.254515   10.847028
 548 Q     0.6645    0     0.000   33.334769   31.388351    8.560459
 549 Q    -1.3290    0     0.000   33.315872   31.180481   10.091138
 550 Q     0.6645    0     0.000   38.626002   13.379261   29.517522
 551 Q     0.6645    0     0.000   35.867002   14.248535   28.742734
 552 Q    -1.3290    0     0.000   37.133119   13.246980   28.780529
 553 Q     0.6645    0     0.000   18.084679   15.665830    8.768329
 554 Q     0.6645    0     0.000   15.646932   14.229638    8.201411
 555 Q    -1.3290    0     0.000   16.497309   15.457960    8.711637
 556 Q     0.6645    0     0.000   35.602440   23.319220   25.152255
 557 Q     0.6645    0     0.000   34.695372   25.114460   23.054659
 558 Q    -1.3290    0     0.000   34.770961   24.566440   24.547542
 559 Q     0.6645    0     0.000   14.380816    8.976199   18.783878
 560 Q     0.6645    0     0.000   15.628035    6.746322   17.290994
 561 Q    -1.3290    0     0.000   15.495754    8.295898   17.820117
 562 Q     0.6645    0     0.000    7.766774   27.552207   35.734721
 563 Q     0.6645    0     0.000    8.730535   29.744289   34.033968
 564 Q    -1.3290    0     0.000    8.768329   28.648248   35.243392
 565 Q     0.6645    0     0.000   17.064227   31.104892   37.945701
 566 Q     0.6645    0     0.000   17.064227   33.580433   39.722043
 567 Q    -1.3290    0     0.000   17.706734   32.333214   38.852769
 568 Q     0.6645    0     0.000   25.416817   34.581988   31.312762
 569 Q     0.6645    0     0.000   27.363234   32.786748   30.235618
 570 Q    -1.3290    0     0.000   26.475063   33.429255   31.407248
 571 Q     0.6645    0     0.000   21.580672   34.941036   28.893913
 572 Q     0.6645    0     0.000   21.051549   36.887454   31.067098
 573 Q    -1.3290    0     0.000   22.015309   35.999283   30.027748
 574 Q     0.6645    0     0.000    7.388829   19.993302   32.314317
 575 Q     0.6645    0     0.000    6.954192   22.431049   33.561536
 576 Q    -1.3290    0     0.000    7.804569   21.505083   32.730057
 577 Q     0.6645    0     0.000    4.327473   22.771200   18.027987
 578 Q     0.6645    0     0.000    2.494438   20.824782   19.275207
 579 Q    -1.3290    0     0.000    3.061356   22.279871   18.897261
 580 Q     0.6645    0     0.000    6.254994   14.645378   12.680062
 581 Q     0.6645    0     0.000    3.873939   12.831240   13.265877
 582 Q    -1.3290    0     0.000    4.894391   13.700514   12.339912
 583 Q     0.6645    0     0.000   32.049755    6.954192   29.952159
 584 Q     0.6645    0     0.000   32.314317    9.562014   28.742734
 585 Q    -1.3290    0     0.000   32.673365    8.409281   29.782084
 586 Q     0.6645    0     0.000   16.724076    9.883268   11.432843
 587 Q     0.6645    0     0.000   16.742974    8.957302   14.191843
 588 Q    -1.3290    0     0.000   17.309891    9.146274   12.717857
 589 Q     0.6645    0     0.000   39.022845   29.196269   26.626241
 590 Q     0.6645    0     0.000   37.095324   26.871906   26.021529
 591 Q    -1.3290    0     0.000   38.437030   27.627796   26.720728
 592 Q     0.6645    0     0.000   33.485947   17.498864   26.456166
 593 Q     0.6645    0     0.000   34.336324   18.216960   29.215166
 594 Q    -1.3290    0     0.000   33.750509   17.290994   28.062433
 595 Q     0.6645    0     0.000    7.237651   23.942830   29.838776
 596 Q     0.6645    0     0.000    5.423514   25.681378   28.497070
 597 Q    -1.3290    0     0.000    6.708528   24.831001   28.686043
 598 Q     0.6645    0     0.000   11.017103   36.452817   13.058008
 599 Q     0.6645    0     0.000   10.941514   36.887454   16.100467
 600 Q    -1.3290    0     0.000   11.489535   37.019735   14.550891
 601 Q     0.6645    0     0.000   32.919029   20.220070    5.555795
 602 Q     0.6645    0     0.000   31.785194   20.295659    8.144720
 603 Q    -1.3290    0     0.000   32.786748   20.730296    7.029781
 604 Q     0.6645    0     0.000   20.938166   10.147829   11.867480
 605 Q     0.6645    0     0.000   23.640474   10.790336   12.642268
 606 Q    -1.3290    0     0.000   22.355460   10.733644   11.621816
 607 Q     0.6645    0     0.000   35.167803   24.868796   11.281665
 608 Q     0.6645    0     0.000   34.411913   26.531755   13.624925
 609 Q    -1.3290    0     0.000   34.411913   25.208947   12.680062
 610 Q     0.6645    0     0.000   35.564646   19.861022   17.876809
 611 Q     0.6645    0     0.000   36.358331   21.996412   19.728741
 612 Q    -1.3290    0     0.000   35.904797   20.503529   19.331898
 613 Q     0.6645    0     0.000   35.130009   10.979309   22.525536
 614 Q     0.6645    0     0.000   34.393016   11.376151   19.974405
 615 Q    -1.3290    0     0.000   34.241838   11.640713   21.467289
 616 Q     0.6645    0     0.000   27.760077   15.117809   30.405693
 617 Q     0.6645    0     0.000   30.708050   15.401268   29.914365
 618 Q    -1.3290    0     0.000   29.271858   15.457960   30.764741
 619 Q     0.6645    0     0.000   33.958379   30.519077   16.176056
 620 Q     0.6645    0     0.000   35.753618   30.216721   13.832795
 621 Q    -1.3290    0     0.000   35.073317   29.800981   15.250090
 622 Q     0.6645    0     0.000   29.819878   10.601364    9.902165
 623 Q     0.6645    0     0.000   31.388351   12.850138   11.017103
 624 Q    -1.3290    0     0.000   30.065543   12.094247   10.450186
 625 Q     0.6645    0     0.000    8.428179   11.905275   23.375912
 626 Q     0.6645    0     0.000    7.256548   10.261213   25.681378
 627 Q    -1.3290    0     0.000    7.842363   11.602918   24.887693

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.099727238910     0.00000000     0.00000000
 H      1   2   0     1.082820391385   103.11986080     0.00000000
 C      1   2   3     1.465059725745   117.02977428   238.32560057
 H      4   1   2     1.048522770377   113.71419781    70.47190446
 H      4   1   2     1.094486180817   108.95297565   182.89814217
 C      4   1   2     1.515849596761   112.14114249   312.23484687
 H      7   4   1     1.152865993947   106.00354806    37.77273507
 H      7   4   1     1.081203033662   112.55693587   281.34783556
 C      7   4   1     1.553608702344   109.51993782   156.86882293
 H     10   7   4     1.086876257906   109.27123644    59.51729684
 H     10   7   4     1.101635148314   104.90397221   295.22112010
 O     10   7   4     1.469353599376   111.25070694   179.90094852
 H     13  10   7     0.984377976186   105.64255327   280.94746953
 O      1   2   3     1.449034161088   110.34767253   110.15825486
 H     15   1   2     0.989949493661   104.70791534   304.59166007
 O     11  10   7     3.086794453798   135.01890154   160.27113665
 H     17  11  10     0.977854794947    74.03542135   341.44069961
 H     17  11  10     0.964624279189    81.87370329   228.36554154
 O     16  15   1     2.552959067435   127.30242796   128.47447354
 H     20  16  15     0.951209756048    59.57954114   189.76943294
 H     20  16  15     0.971905345185   122.06390206   270.01190153
 O      6   4   1     2.284972647539   154.57730799   331.00114518
 H     23   6   4     0.968865315717    79.14546926    63.11872988
 H     23   6   4     1.003493896344   144.16866878   152.93018481
 O     23   6   4     2.819042390600    73.16078106   245.37457266
 H     26  23   6     0.969381245950    15.31365520   277.57169435
 H     26  23   6     0.950052630121   106.23999779   224.56399867
 O     16  15   1     2.420351214184   148.72278662   303.65875247
 H     29  16  15     0.928547252433   120.09114586   228.66673770
 H     29  16  15     0.952365476065   129.85532761    60.08749839
 O     12  10   7     2.665426795093   135.62995990   144.30852881
 H     32  12  10     0.990858213873   104.84381410   327.76198374
 H     32  12  10     0.987977732543    71.54552391   227.91474177
 O     14  13  10     1.760738481433   173.68041411   197.34996433
 H     35  14  13     0.952575456329   136.85229283   243.65771499
 H     35  14  13     0.945198391873   110.55397892    39.42117430
 O      2   1   3     3.170630852055   105.04495341    44.07292453
 H     38   2   1     1.015529418579    41.77423064   262.71601143
 H     38   2   1     0.951945376584   137.01054968   222.46639406
 O     30  29  16     2.050073169426   168.41356020     1.17225120
 H     41  30  29     0.967212489580   109.64441172   181.45710570
 H     41  30  29     0.963016095400   105.63266854   294.03764362
 O     12  10   7     2.623947408010   129.43148642   284.66364598
 H     44  12  10     0.979489663039    73.17785543   239.62951829
 H     44  12  10     0.984936546179    81.54262928   353.50907419
 O     45  44  12     2.079158483618   166.35074226   128.00508789
 H     47  45  44     0.961821189203    77.72678996   213.37475595
 H     47  45  44     0.943239100123   110.57777963   112.23700617
 O     17  11  10     3.086243671520   161.39037847     2.86339172
 H     50  17  11     0.991766101457   128.99894261    73.02885115
 H     50  17  11     0.997697348899    30.77656384   125.92117945
 O     18  17  11     1.951102252574   156.22630584   109.65996687
 H     53  18  17     0.961821189203   140.68084628   219.66834890
 H     53  18  17     1.021469529648    92.77244993   102.57823114
 O     46  44  12     1.952997695851   176.97584795    92.83748646
 H     56  46  44     0.953467356547    94.18832944   139.56217404
 H     56  46  44     0.967264183147    77.71329180   247.17014184
 O     19  17  11     1.754451481233   155.01417808   262.72958441
 H     59  19  17     1.026109155987   125.23789353   142.95422815
 H     59  19  17     0.951525091629   103.01992602   273.35912219
 O      3   1   2     2.869250773286   158.28970692   159.07236958
 H     62   3   1     0.959426912276   162.05375792   279.44633946
 H     62   3   1     0.962964173788    52.31678389   291.04257142
 O     15   1   2     2.843395857069   126.50907228   123.33612336
 H     65  15   1     0.961353212924    91.61207768   156.04045186
 H     65  15   1     0.998699153900    14.02049369     5.77607500
 O     20  16  15     2.827472369449   101.57840542    72.22540820
 H     68  20  16     0.990403957989   120.83111312    79.76064705
 H     68  20  16     0.970360757657    16.22447922    66.18573873
 O     25  23   6     1.758266191451   152.73651429   231.04765480
 H     71  25  23     0.944298681562   116.93521011   299.65279430
 H     71  25  23     1.002047903047   129.11396143   177.32633681
 O     31  29  16     1.952178270548   176.86228515    77.23856811
 H     74  31  29     0.932362590412    87.78333879    96.96934904
 H     74  31  29     0.994484791236    90.03836617   197.40834706
 O     63  62   3     2.875604284320    82.82272967   127.35079042
 H     77  63  62     1.009752444909   159.98056472    68.56069935
 H     77  63  62     0.954306030579    79.05783248   315.98491152
 O     77  63  62     2.735598654774    75.87219186    49.07187033
 H     80  77  63     0.994937183947    37.85160882   342.63676255
 H     80  77  63     0.958749185137    87.51755600   221.24270212
 O     33  32  12     1.935691091058   148.59389322    28.23554129
 H     83  33  32     0.959687449121   108.21585777   275.80471460
 H     83  33  32     1.010198000394   112.99211032    33.41413460
 O     39  38   2     2.108388009831   138.72213372   252.80880363
 H     86  39  38     0.970669871790   141.18869240    99.89690846
 H     86  39  38     0.943874991723   112.39530096   260.11709401
 O     22  20  16     2.449755089800   141.60312599    91.70509252
 H     89  22  20     0.957653381971    91.22855013   344.53728825
 H     89  22  20     0.958384056629   160.21400125   190.77151966
 O     87  86  39     1.810580017563   165.64448773   357.85817504
 H     92  87  86     0.982547708765   159.49795294    14.65121188
 H     92  87  86     0.973498844375    97.75695758   196.18634535
 O     28  26  23     2.096568625159   155.21666569    65.65253024
 H     95  28  26     0.970206163658    83.42818725   121.41554888
 H     95  28  26     0.959687449121   110.22556734     9.43527032
 O     24  23   6     2.829293197956   135.02885816   209.65910265
 H     98  24  23     0.994786409236    83.40605531   122.29193892
 H     98  24  23     0.931074647920   143.77930970    12.24204600
 Q     66  65  15     3.972467746880   134.81778399   160.21157711
 Q    101  66  65     1.498165544925   112.15542993   112.68052102
 Q    101  66  65     0.821279489577   132.28794972    93.82627008
 Q     45  44  12     2.231905015900    91.71693307   250.47430351
 Q    104  45  44     1.577117624022    99.46759276   275.36909309
 Q    105 104  45     0.858894638474    24.66404863   218.13244118
 Q     49  47  45     2.898430609830   133.29228973   147.75298766
 Q    107  49  47     1.547740288291   103.61114722    32.96540051
 Q    108 107  49     0.850764362206    24.64676673   128.14633199
 Q    100  98  24     5.507758164626   169.61943404    19.83392752
 Q    110 100  98     1.626591528319    45.84648992   278.37199993
 Q    111 110 100     0.867525215772    21.16748923   159.02962293
 Q     50  17  11     1.972536438193    86.82286951   240.17435350
 Q    113  50  17     1.589654050415   170.73004999    73.58096258
 Q    113  50  17     0.854868410927   166.99390228   264.39802493
 Q    114 113 115     2.326241603961   138.88311104   212.46032728
 Q    116 114 113     1.520164464787    64.89970689   134.10743830
 Q    117 116 114     0.827888881433    24.57794599   244.42366845
 Q    101  66  65     6.766564859661    96.89125389   340.87316690
 Q    119 101  66     1.578416928444    70.18561408   111.81637306
 Q    119 101  66     0.839404550857    87.38037533   130.19511196
 Q     72  71  25     2.762209260719   161.90153833   356.78601739
 Q    122  72  71     1.444160655883    63.09026370   258.69357864
 Q    123 122  72     0.808022276921    26.77503726   330.02135556
 Q     66  65  15     3.225445705635    92.59516831   200.07782880
 Q    125  66  65     1.592545132798    93.31690138    31.81861415
 Q    125  66  65     0.861742420912    96.54878454    54.76233123
 Q     86  39  38     1.938814070508    74.20174308   354.67163865
 Q    128  86  39     1.506286825276   175.32644060    16.80895559
 Q    129 128  86     0.824439203338    25.05354869   226.40936726
 Q     52  50  17     2.955080371157   126.01313918   222.93854839
 Q    131  52  50     1.582687587618    49.09517811   337.66983646
 Q    132 131  52     0.856387762640    24.40362491   299.23548986
 Q    102 101  66     2.544739672344   156.32581629    24.99292382
 Q    134 102 101     1.475059320841    63.77371198   352.02488682
 Q    135 134 102     0.803865660418    25.71689339   345.51430493
 Q     96  95  28     3.061110909458    85.84082952   138.41056667
 Q    137  96  95     1.467446762237    99.98665194   220.36677939
 Q    137  96  95     0.817129120764    79.30494551   237.99974300
 Q    115 113 114     3.471743078052    94.73130430   122.48273322
 Q    140 115 113     1.528037957644    27.40283600   325.69728674
 Q    141 140 115     0.843800924389    25.43357134   121.26340369
 Q     68  20  16     1.859274051882   125.62483841   322.87030240
 Q    143  68  20     1.524663897389   138.01984355    82.19410494
 Q    143  68  20     0.837018518314   156.93105494    49.75618725
 Q    105 104  45     6.478178756410   145.73462424   347.32715515
 Q    146 105 104     1.558621185535    83.54006765   326.46801370
 Q    146 105 104     0.851821577562    73.92477052   348.72117927
 Q    130 129 128     3.269571837412   111.28479186   209.95070741
 Q    149 130 129     1.501332741267    36.33690142   264.58072550
 Q    150 149 130     0.830782763423    26.19309501   192.97726325
 Q    110 100  98     3.841744395454    86.39894094    70.20737860
 Q    152 110 100     1.608384282440   143.79672160    80.53841946
 Q    152 110 100     0.880056816348   162.18863616    40.28198756
 Q     80  77  63     1.848945645496    80.34843311    89.97995872
 Q    155  80  77     1.540194792875   164.30056645   142.79796176
 Q    156 155  80     0.842674314311    24.51307901   220.88701778
 Q    122  72  71     4.201487831709   176.24693882   300.19765739
 Q    158 122 124     1.576419994798    87.05316248   129.20676799
 Q    158 122 124     0.864291617453   111.54444030   138.46757440
 Q    129 128 130     3.661761871012    91.15416603   256.44757724
 Q    161 129 128     1.578258533954   101.36963365   140.74931490
 Q    161 129 128     0.850588031893    76.79873831   143.41426714
 Q    116 114 113     4.444412222105   145.40172708   278.83387029
 Q    164 116 114     1.562337991601   107.31145856    38.81522935
 Q    165 164 116     0.849293824303    24.70877917   259.77639642
 Q    105 104  45     3.273255260440    97.07462320   160.80859685
 Q    167 105 104     1.458115221785    40.17456785    29.94534333
 Q    167 105 104     0.805853584716    63.06385378    49.75812865
 Q    148 146 105     5.397721741624   113.17961262   105.97053010
 Q    170 148 146     1.557851084026   138.80163860    95.11099695
 Q    171 170 148     0.850470458041    25.10956378   136.90852242
 Q    106 105 104     1.936956375348   100.56394495   125.50798269
 Q    173 106 105     1.470170058191   155.62859969    18.84609261
 Q    174 173 106     0.827707677867    27.76171096   204.11260450
 Q    165 164 116     5.323908338805   136.24164608   219.13927831
 Q    176 165 164     1.492715646063   106.63018041    84.63261379
 Q    177 176 165     0.820609529557    25.90014166   301.78928373
 Q    161 129 128     2.790089604296   108.21290189    39.03599864
 Q    179 161 129     1.530588122259    94.31083097    69.65673838
 Q    180 179 161     0.842674314311    25.21402259   149.20021799
 Q     43  41  30     6.486331783065   120.74079424   252.05971886
 Q    182  43  41     1.623607095328    26.92099504    65.39965394
 Q    183 182  43     0.869482604771    21.12802738   332.49183270
 Q    148 146 105     2.150744057297   117.74896907   126.47936972
 Q    185 148 146     1.570000000000   134.58241877   212.98220577
 Q    185 148 146     0.855569985448   157.59441923   233.59864640
 Q    167 105 104     2.305645245913   120.44208887   191.58926006
 Q    188 167 105     1.583698203573    62.88938374   139.79784161
 Q    188 167 105     0.859883713068    56.05744464   113.53236407
 Q    187 185 148     2.490562185532    80.46433139    73.12128790
 Q    191 187 185     1.562881953316    84.60018254    96.77847943
 Q    191 187 185     0.840297566342   108.08307126   106.70822359
 Q    105 104  45     2.915836072210   122.18389906   314.02188746
 Q    194 105 104     1.549386975549   131.46855709    43.56421723
 Q    194 105 104     0.841189633793   147.35914238    17.16692315
 Q    125  66  65     2.951389503268   163.40639721   240.80176657
 Q    197 125  66     1.598155186457    48.43723425   177.66082887
 Q    198 197 125     0.862438403598    22.25901257   223.01072771
 Q    131  52  50     2.064679151830    83.02800978   101.28371666
 Q    200 131  52     1.542789681065   125.02524055   335.78263762
 Q    200 131  52     0.846994687114   137.69287588   306.63234267
 Q     55  53  18     4.916848584205   154.71137011   153.19614018
 Q    203  55  53     1.583540337345    80.48854916    10.56506123
 Q    203  55  53     0.846522297403   102.02991278   359.44609644
 Q     40  38   2     3.597026549805   149.45825057   152.06534330
 Q    206  40  38     1.442879066312   110.47875943   206.82262133
 Q    207 206  40     0.802869852467    28.06792117    27.57502605
 Q     69  68  20     4.481495286174   101.40658096   148.28106438
 Q    209  69  68     1.459657494072    78.89886166   152.52572748
 Q    210 209  69     0.808146026409    25.75876584   134.18998381
 Q    120 119 101     2.244014260204   148.31340829   256.57440603
 Q    212 120 119     1.549645120665    75.75985612   107.27877523
 Q    212 120 119     0.850294066779    53.07915795    93.41214825
 Q    199 198 197     2.854662852247   125.20684767   182.43714610
 Q    215 199 198     1.559006093638   104.62236821   282.51167479
 Q    215 199 198     0.842436941260   117.65194368   306.13731280
 Q    176 165 164     2.271233145232    41.89782851   233.44744602
 Q    218 176 165     1.505390314835    89.29783902   202.69735792
 Q    218 176 165     0.820060973343    69.93220507   184.50381830
 Q    107  49  47     2.235821996493    93.64867121   295.22398903
 Q    221 107  49     1.537888162384    84.60478998   318.24124541
 Q    221 107  49     0.844037913840    68.14816516   296.79322502
 Q    172 171 170     1.860349429543   111.81295424   220.66930083
 Q    224 172 171     1.643745722428   154.19044197    57.67744247
 Q    224 172 171     0.878464569576   174.24008558    24.37389094
 Q    123 122  72     2.391882104118   123.99202112   123.41399915
 Q    227 123 122     1.519835517416    72.70226451   133.50198647
 Q    228 227 123     0.826256618733    27.87171383    47.81567538
 Q    116 114 113     2.674509300788   105.38402991   251.22290263
 Q    230 116 114     1.437254326833    60.31575789   116.21084990
 Q    230 116 114     0.801560977094    42.69593635    87.20992550
 Q     51  50  17     2.700981303156   114.25915601   213.55011287
 Q    233  51  50     1.548967397978   108.07425628    49.83226103
 Q    234 233  51     0.844807670420    23.63644914    61.97335768
 Q     54  53  18     3.160680306516   109.75861182   176.92519252
 Q    236  54  53     1.625084613182   127.72635530   145.54484297
 Q    237 236  54     0.866833317311    24.25778887   352.54345800
 Q    206  40  38     2.333880888135   106.29426974    11.95163697
 Q    239 206  40     1.599249824136    52.48407071   109.98884605
 Q    240 239 206     0.856095789033    23.70455624   319.74041866
 Q     78  77  63     2.361863670918   126.69775907    51.13150571
 Q    242  78  77     1.550902962793    73.03211790   170.91504308
 Q    242  78  77     0.837197706638    64.43159250   148.41022380
 Q    154 152 110     2.096425529324   126.75026826   306.33683117
 Q    245 154 152     1.569076161313   110.99190437   112.89131223
 Q    245 154 152     0.850058821494   134.45584620   103.03649707
 Q    151 150 149     4.040606390135   132.54247464   183.14730837
 Q    248 151 150     1.536684743205    38.70000368   321.62259895
 Q    248 151 150     0.827345151675    52.64406217   349.12450302
 Q    242  78  77     4.261678073248   157.56387075   256.47057730
 Q    251 242  78     1.588049117628   105.52369049    67.87573259
 Q    251 242  78     0.854692927314    92.10358886    48.80434938
 Q    203  55  53     2.451244581840    77.95496522   218.48352889
 Q    254 203  55     1.581233695568    86.97118905   264.93250836
 Q    254 203  55     0.864233764672    71.73351990   283.85240714
 Q    230 116 114     2.437601279947    78.15141401   241.50125173
 Q    257 230 116     1.526728528587    87.72238297   336.74273304
 Q    258 257 230     0.834386001800    24.89637376   218.65898343
 Q    249 248 151     2.003646675440   141.05883202   307.08492472
 Q    260 249 248     1.523417211403   104.11920016   225.28103321
 Q    260 249 248     0.825953993876    85.33132193   242.26263103
 Q    124 123 122     3.501228355877   107.79715885   242.80007306
 Q    263 124 123     1.626468567172    11.45025169   278.33388873
 Q    264 263 124     0.867409937688    21.08023106   124.37778866
 Q    257 230 116     1.935794410572    69.67907073   188.49250777
 Q    266 257 230     1.539902594322   119.29300907   300.01568349
 Q    266 257 230     0.837197706638    92.54984629   299.97394403
 Q     91  89  22     2.338781734151   113.64846839   169.88156508
 Q    269  91  89     1.456468331273    94.63228973   351.60929793
 Q    270 269  91     0.793347338812    27.51373770   123.25516939
 Q    204 203  55     2.289737976276   105.50692658   331.18691286
 Q    272 204 203     1.450999655410    80.07056759   136.33808838
 Q    272 204 203     0.818840643837    59.06630941   156.41291958
 Q    239 206  40     2.393720952826    90.63587394   267.01048658
 Q    275 239 206     1.511323922923    62.70268891   150.12105915
 Q    276 275 239     0.815904406165    25.75505401    80.85904750
 Q    186 185 148     2.104115015868    98.90211261   341.33374641
 Q    278 186 185     1.583066644207    81.39644055   222.71815959
 Q    279 278 186     0.858254041645    23.02862790    66.75902185
 Q     68  20  16     1.818515878402    94.48634956   213.19388354
 Q    281  68  20     1.593643623901   155.28974118    27.97165171
 Q    281  68  20     0.854692927314   167.10913875    90.28060671
 Q     57  56  46     2.805940127658   131.92300144   252.62873339
 Q    284  57  56     1.551031914565   139.16938024    65.86890200
 Q    285 284  57     0.836420946653    23.64537023   237.11930985
 Q    283 281 282     2.627451236465    89.76782234   264.09558334
 Q    287 283 281     1.639329131078   106.56761469    92.05340438
 Q    288 287 283     0.872582374335    21.61071497   241.01440688
 Q    285 284  57     3.356620324076   144.57077411   322.37238399
 Q    290 285 284     1.480574212932    95.26692743   206.73134650
 Q    290 285 284     0.817679643870   122.24309372   205.56137186
 Q    276 275 239     2.312336480705   142.59372757   297.24151646
 Q    293 276 275     1.502797391534    81.39718707   193.81906906
 Q    294 293 276     0.823528991597    26.60028931   341.49849548
 Q    183 182  43     2.741441226800    89.78245430   112.18879753
 Q    296 183 182     1.535187284992    88.79644336   144.93977065
 Q    297 296 183     0.845576726264    25.75133821    25.12341852
 Q    270 269  91     3.255687331425   122.27863266   130.67461348
 Q    299 270 269     1.603402631905   101.01390031    31.27809534
 Q    299 270 269     0.867409937688    98.86089050    54.70856264
 Q     76  74  31     2.369599122215   139.26025040   160.43503634
 Q    302  76  74     1.523975065413    66.06617827   210.17424987
 Q    302  76  74     0.843148859929    54.73569532   183.65505187
 Q    195 194 105     2.493531632043   107.72623038    22.62003979
 Q    305 195 194     1.537628043449    80.89845128    62.17032098
 Q    305 195 194     0.834386001800    60.14565699    77.62611009
 Q    236  54  53     3.676628890710   121.76770327    11.34656564
 Q    308 236  54     1.645721726174    91.18942556     3.68626138
 Q    309 308 236     0.859592926914    19.02220185   242.35670351
 Q     63  62   3     2.439180190146   151.27397322   129.79179084
 Q    311  63  62     1.465230357316    64.31566603   324.58007717
 Q    311  63  62     0.813080561814    64.03212489   295.02019004
 Q     91  89  22     2.827454685755   110.42580558   267.08926450
 Q    314  91  89     1.540422020097    48.25405400   338.25043796
 Q    315 314  91     0.830000000000    25.06990048   180.79173124
 Q    217 215 199     2.513423959462    94.40692164    32.93724503
 Q    317 217 215     1.619320845293   129.02067061   130.47281510
 Q    318 317 217     0.862612311528    20.90458428   216.58843126
 Q    161 129 128     2.399187362421   111.32622500   335.15729614
 Q    320 161 129     1.505124579561    74.36358823   167.53349864
 Q    321 320 161     0.814370922860    23.78762970   270.70071437
 Q    320 161 129     2.408858650897    81.41113041   316.94340811
 Q    323 320 161     1.571273368959    63.90605063   122.67310429
 Q    324 323 320     0.856037382361    24.78203015    68.67699734
 Q    172 171 170     3.689701884977    97.43575191   137.16638243
 Q    326 172 171     1.517464991359    51.49157040   105.13690680
 Q    327 326 172     0.826861536172    26.58216950   226.35453814
 Q    218 176 165     2.285016411320    97.53780067   325.36993086
 Q    329 218 176     1.606393476082    65.33844031   181.05051006
 Q    330 329 218     0.843386032609    22.66311319   304.36660892
 Q    296 183 182     2.352976837965   150.28478267   245.70916003
 Q    332 296 183     1.562849960809   134.17132089   332.95808180
 Q    333 332 296     0.844926032266    24.53107146    68.37060652
 Q     42  41  30     2.414994824011   106.98651691   312.80686373
 Q    335  42  41     1.599749980466    95.39140592   300.01117268
 Q    336 335  42     0.866371744692    23.46111857   286.94919813
 Q    104  45  44     2.203837562072   121.95545785    95.68570145
 Q    338 104  45     1.564800306748    81.36441657   299.97152263
 Q    339 338 104     0.850117638918    25.08434718    45.14421535
 Q    119 101  66     3.315011312198   116.63773931     2.50598897
 Q    341 119 101     1.622282342874   128.76989277    80.91091223
 Q    342 341 119     0.875271386485    23.50686204   300.25716085
 Q    136 135 134     2.064679151830   116.53991111   238.86412719
 Q    344 136 135     1.540129864654   135.85985261    90.46124085
 Q    345 344 136     0.836241591886    26.50044312   117.73251385
 Q    271 270 269     2.185085810672   103.66712232   115.43354077
 Q    347 271 270     1.580063289872   123.84890733   258.35879948
 Q    348 347 271     0.847466813510    22.69176448   193.98193792
 Q    314  91  89     2.031600354400   122.70261065   149.00565657
 Q    350 314  91     1.489563694509    95.05035635    52.77364736
 Q    351 350 314     0.836062198643    27.64460273   314.47975057
 Q    297 296 183     2.632223394775   157.82244405   318.54454268
 Q    353 297 296     1.646906190407   147.92750129    42.84999987
 Q    353 297 296     0.874185335041   125.30976613    32.58990543
 Q    134 102 101     2.336065067587   166.11620274   174.69848226
 Q    356 134 136     1.570063692976    72.76711818   193.06073303
 Q    356 134 136     0.848645980371    56.22961745   175.00231799
 Q    138 137  96     3.976858056305   124.01594975   344.55299112
 Q    359 138 137     1.610589954023   133.89628224    27.50243729
 Q    360 359 138     0.863770802933    22.57342019   331.02147898
 Q    343 342 341     1.923954261411   119.04627474   154.83355146
 Q    362 343 342     1.599187293596   149.12675258   260.88184223
 Q    362 343 342     0.867870958150   170.57419849   290.24251796
 Q    285 284  57     2.331758992692   100.08492212   315.20110578
 Q    365 285 284     1.555506348428    91.07740045   102.13513910
 Q    365 285 284     0.833006602615   102.85962002   123.02819084
 Q     69  68  20     2.205697168697   161.60421672   185.19736722
 Q    368  69  68     1.598905875904    99.60257537     8.23215479
 Q    369 368  69     0.860464990572    22.72483334    72.59999904
 Q    286 285 284     2.102046621747   108.15383467   150.01473230
 Q    371 286 285     1.581739548725   102.99756694   232.86486531
 Q    371 286 285     0.855686858611   125.54670293   241.86188842
 Q    169 167 105     1.778651174345    88.66475339    85.14619342
 Q    374 169 167     1.495927805745   138.88586561    11.93730941
 Q    374 169 167     0.812219182241   160.78822475   339.66140654
 Q    223 221 107     2.402373826031   147.00167189   289.65799752
 Q    377 223 221     1.533883959105   175.95868905   305.86153863
 Q    377 223 221     0.833846508657   152.04692583   281.88429894
 Q    306 305 195     2.074078108462   151.76130979    40.25183160
 Q    380 306 305     1.422040787038    88.70805531   205.66859577
 Q    380 306 305     0.796868872525    76.10861685   177.77280926
 Q    142 141 140     2.126452444801    94.46222530   279.46576732
 Q    383 142 141     1.532187978024   155.27337053   129.18303239
 Q    384 383 142     0.825832912883    24.82581219   300.41140137
 Q    119 101  66     4.007056276121    42.87010581   241.99076343
 Q    386 119 101     1.567769115654    94.14885798    28.34904476
 Q    387 386 119     0.854400374532    24.53045311   235.56131161
 Q     55  53  18     2.410207459950   134.06420306    45.18649497
 Q    389  55  53     1.551257554373   146.03154933    19.32272603
 Q    390 389  55     0.854341851954    25.11570858    27.58483869
 Q    283 281 282     2.184856974724    97.44608605   186.01687418
 Q    392 283 281     1.528594125332   144.66132558   260.83986616
 Q    393 392 283     0.835822947759    25.19345321   176.91804068
 Q    370 369 368     3.162435770099    82.87326511   103.67034194
 Q    395 370 369     1.428880680813    27.09563572   132.30306630
 Q    396 395 370     0.804673846972    27.79744536   139.36449396
 Q    111 110 100     2.067776583676   116.84783525   270.65830842
 Q    398 111 110     1.500166657408   119.98710292   148.91412024
 Q    399 398 111     0.827103379270    27.05635359   351.88018166
 Q    294 293 276     2.470020242832    91.84023215   214.52718460
 Q    401 294 293     1.582340039309   127.50017683    48.56195880
 Q    401 294 293     0.850117638918   113.15244170    68.73913722
 Q    316 315 314     2.050390206766    91.23905245   241.39159116
 Q    404 316 315     1.612699600050   129.50681311    86.54556206
 Q    404 316 315     0.871550342780   151.24155240    99.27604745
 Q    376 374 169     2.053825698544    97.38783529   218.95390355
 Q    407 376 374     1.641523682437   136.24802395   152.29946044
 Q    407 376 374     0.880113629028   157.90900453   150.93378177
 Q     80  77  63     2.027954634601   164.65910446   130.64212549
 Q    410  80  77     1.525975098093   146.99126861   144.41495674
 Q    410  80  77     0.836420946653   161.61006048    96.46500073
 Q     65  15   1     1.852781692483   115.71932252   256.43964278
 Q    413  65  15     1.582719179134   134.23298550    97.59890658
 Q    413  65  15     0.858487041253   151.31657389    68.57232233
 Q     43  41  30     2.397269279827   104.93289953   148.09605937
 Q    416  43  41     1.608508626026   170.33529584     6.99889522
 Q    417 416  43     0.845813218152    24.63172479   323.82326347
 Q    330 329 218     2.438052501486   127.41343988   163.86600635
 Q    419 330 329     1.443086968966    75.54570443   202.35660925
 Q    419 330 329     0.806597793203    49.94139088   191.58996986
 Q    245 154 152     3.401617262421    96.95564895   237.99834316
 Q    422 245 154     1.582845538895    55.68526885   320.54888459
 Q    423 422 245     0.865447860937    24.03481351   315.63604009
 Q    149 130 129     2.229551524410   108.25775009    42.20475632
 Q    425 149 130     1.485967698168    79.74005899    24.31173587
 Q    426 425 149     0.813203541556    26.81004340    79.71138968
 Q    133 132 131     2.466698197997   107.84370110   263.34662389
 Q    428 133 132     1.594302355264   163.46849926   295.39170506
 Q    429 428 133     0.848645980371    25.31210020   131.26091477
 Q    137  96  95     2.332230691848    49.22873907   118.37836675
 Q    431 137  96     1.532155344604    96.90662628   238.93529728
 Q    432 431 137     0.823528991597    23.87557536   306.82835241
 Q    156 155  80     2.045531715716   171.16078559   104.30586333
 Q    434 156 157     1.624499923053    84.29369538   194.73909093
 Q    434 156 157     0.873384222436    70.71615943   212.84183557
 Q    132 131  52     2.381827029824   144.16993259   164.20998241
 Q    437 132 131     1.577117624022    61.24124001   286.03581810
 Q    437 132 131     0.850764362206    48.67778781   261.74152122
 Q    400 399 398     1.929715004865   108.44165217   204.37247687
 Q    440 400 399     1.621665810209   155.73550958   221.72137851
 Q    440 400 399     0.879829528943   167.74002282   146.43353018
 Q    354 353 297     1.958724074493   175.80685652     2.95358562
 Q    443 354 355     1.531926891206    72.96199862   278.29524049
 Q    443 354 355     0.818840643837    72.14744532   305.99985644
 Q    355 353 297     2.224634801490   109.18561410    32.53156527
 Q    446 355 353     1.488287606614   116.12518863    15.48938732
 Q    446 355 353     0.821583836258   140.73632641    30.64703438
 Q    325 324 323     2.009203822413   113.07097123   149.37020966
 Q    449 325 324     1.465230357316   127.64091909   227.66280420
 Q    450 449 325     0.814186710773    26.52483381   179.68027073
 Q    253 251 242     2.139953270518   138.25747496   287.50767587
 Q    452 253 251     1.610527863776   148.72710266   106.36655213
 Q    452 253 251     0.871320836432   164.07206587   155.55674072
 Q    415 413  65     2.194060163259   107.30232417   194.76305177
 Q    455 415 413     1.459040780787   151.82845372    79.79804686
 Q    456 455 415     0.803616824115    26.94762111   170.96009242
 Q    297 296 183     2.149930231426   139.18680679   161.52549531
 Q    458 297 296     1.567290655877    89.50688061    99.77080186
 Q    458 297 296     0.842970936628    74.00807367   116.99221053
 Q    153 152 110     2.430226326909   156.87232763   355.27817654
 Q    461 153 152     1.610310529060    75.62158030   353.36030000
 Q    461 153 152     0.865390085453    55.45388613   341.58342369
 Q    254 203  55     2.276949713981    96.26522945   139.53931263
 Q    464 254 203     1.439548540342    77.77453408   198.95641618
 Q    465 464 254     0.806163755077    28.16478178    34.62700910
 Q    228 227 123     3.034303874038   110.42532315    93.03753454
 Q    467 228 227     1.608291018442    40.99133236    15.26715709
 Q    467 228 227     0.858545281275    55.32200953    38.38783975
 Q    381 380 306     2.637669425838   157.52175393    87.43661411
 Q    470 381 380     1.563745503591    62.74166772    90.13554972
 Q    470 381 380     0.848115558164    44.73614156    68.36455378
 Q    219 218 176     2.994361367638   161.70774528   148.68337137
 Q    473 219 218     1.576388277043    50.73814714   293.75990079
 Q    473 219 218     0.845990543682    33.41387591   316.16143357
 Q    345 344 136     2.162637278880   121.82927342   310.54604812
 Q    476 345 344     1.644810019425    74.74224589   204.58492375
 Q    477 476 345     0.871951833532    20.94826785   285.22860468
 Q    190 188 167     2.119764137823   122.83370017   282.68225088
 Q    479 190 188     1.581929201956   142.35806583   258.26419850
 Q    480 479 190     0.814432317630    23.84519637   183.70373331
 Q    459 458 297     2.515173950247    88.39516302   292.25755238
 Q    482 459 458     1.609161272216    83.25301527   309.77425267
 Q    482 459 458     0.867928568489    94.42956319   330.88988843
 Q    338 104  45     2.534186259926   115.67771269   144.69457120
 Q    485 338 104     1.531828972177    66.90688555   109.46571649
 Q    485 338 104     0.829517932296    46.66610013   128.29770791
 Q    126 125  66     2.063225629930   109.47196085   347.21735566
 Q    488 126 125     1.468638825580    89.73527773   239.56208013
 Q    489 488 126     0.810000000000    26.32802877   314.24183926
 Q    189 188 167     1.900657780875   152.03113128   140.40923164
 Q    491 189 188     1.657588609999    97.78948047   307.20866183
 Q    491 189 188     0.879147314163    77.52323351   296.56598649
 Q    236  54  53     2.048633691024    97.68329602   298.36716649
 Q    494 236  54     1.434747364521    67.55928928   356.69969712
 Q    494 236  54     0.806845710158    51.22815129    22.49335953
 Q    179 161 129     2.167971402025   137.17615904   296.62580208
 Q    497 179 161     1.574357011608   146.51866225    75.44191410
 Q    497 179 161     0.859302042358   125.08490537    60.27013097
 Q    196 194 105     1.826608879865   121.83157508   278.01855928
 Q    500 196 194     1.623884232327   157.90151548     8.01682998
 Q    501 500 196     0.876869431558    22.88009945   180.39579170
 Q    301 299 270     2.156733641412    79.42277826   159.45606091
 Q    503 301 299     1.483947438422   113.68581517   158.71875256
 Q    504 503 301     0.826740588093    26.39943679   186.53484717
 Q    481 480 479     2.185840799326    89.35307432   179.75796531
 Q    506 481 480     1.478411309481   142.01689925   159.25180561
 Q    506 481 480     0.820060973343   150.29085735   111.24809872
 Q    364 362 363     1.944453650772    84.48441344   201.36733714
 Q    509 364 362     1.508210860589   127.48074880    28.23964666
 Q    510 509 364     0.836958780347    26.60001247   192.31138895
 Q    213 212 120     2.353295561548   135.10546276    93.52668908
 Q    512 213 212     1.578670326572    94.59156377   174.35199791
 Q    513 512 213     0.849529281426    24.34224386   351.79521107
 Q    418 417 416     2.051438519673   111.14096942   105.18582110
 Q    515 418 417     1.537888162384   132.03840897   179.87111613
 Q    516 515 418     0.850940655980    25.70967546   180.39387324
 Q    184 183 182     3.041644292155    99.92873486   161.05775184
 Q    518 184 183     1.578606980854   144.67658243    56.91807383
 Q    518 184 183     0.859185660960   128.03531482    31.69108089
 Q    238 237 236     2.005043640423   129.63562622   143.36705708
 Q    521 238 237     1.567226850204   145.71952278   101.31629110
 Q    522 521 238     0.856095789033    24.72472643   177.56234327
 Q    279 278 186     2.436678066549   165.22633319    50.53376144
 Q    524 279 280     1.515189757093    67.66751299   154.48604879
 Q    525 524 279     0.842436941260    27.34665446    67.10561973
 Q    415 413  65     2.047901364812    97.87891652   292.89765557
 Q    527 415 413     1.705667024949   148.58787419   144.25863344
 Q    528 527 415     0.901221393443    20.33301084   131.20251328
 Q    275 239 206     2.326155626780   123.14684630   353.78656656
 Q    530 275 239     1.417709420156    75.09956497    12.38175915
 Q    530 275 239     0.789050061783    58.87713099    36.51792406
 Q    436 434 156     2.179403588141   101.52800869   105.80442763
 Q    533 436 434     1.573626385137   121.78368209   285.05163216
 Q    533 436 434     0.840476055578   144.78946540   298.81140407
 Q    373 371 286     2.197020709962   139.73359503   144.87408183
 Q    536 373 371     1.595054857991   136.90819084    73.61228657
 Q    537 536 373     0.857496355677    22.89513063   142.97831757
 Q     98  24  23     1.769547964877    73.74503574   261.82512036
 Q    539  98  24     1.462805523643   148.17685899    61.54126872
 Q    540 539  98     0.819878039711    27.42870364   149.56814161
 Q    471 470 381     3.339191518916   155.99431561   226.55897908
 Q    542 471 470     1.467276388415    79.53170636   105.59220708
 Q    542 471 470     0.806783738061    52.68492017    99.76477687
 Q    105 104  45     2.286700680019   155.29847142   223.05056724
 Q    545 105 104     1.503163331112    78.99091208   177.59001645
 Q    545 105 104     0.823346828499    61.15208741   159.53052063
 Q    223 221 107     2.107344300298    88.00886331   262.93605558
 Q    548 223 221     1.458286665920   130.99893932    94.56288582
 Q    549 548 223     0.817496177361    28.10225006   192.09424784
 Q    137  96  95     3.432870518968   131.61749783    36.44616379
 Q    551 137  96     1.584708175028    57.39957315   337.34100864
 Q    552 551 137     0.854517407664    24.70669099   116.84222236
 Q    523 522 521     1.921717981391    89.03874176   112.76649775
 Q    554 523 522     1.526990504227   157.35382438   314.61378510
 Q    555 554 523     0.835404093837    25.06742891   162.57381243
 Q    139 137  96     2.040441128776   139.24520815    24.18844045
 Q    557 139 137     1.537855649923   142.66929633   268.96432146
 Q    558 557 139     0.842496290793    25.27550792   175.53220487
 Q    510 509 364     2.209072203437   146.23000521    43.29111351
 Q    560 510 509     1.565918260957    77.70882112   267.20101010
 Q    560 510 509     0.858952850860    62.12362773   246.01810224
 Q    520 518 184     2.031871058901   111.24902004    13.69194116
 Q    563 520 518     1.554252231782   157.53090090   315.06578989
 Q    563 520 518     0.827586853448   172.53561627   223.75654938
 Q    152 110 100     2.158170521530    30.09987766    47.04395336
 Q    566 152 110     1.612358520925    60.84199879    50.63304848
 Q    567 566 152     0.873384222436    22.92310853   259.28890198
 Q    159 158 122     2.264928254934   154.22698244    43.66951917
 Q    569 159 158     1.512712794948    79.61006786   265.36659914
 Q    569 159 158     0.829578206078    58.56938855   281.88020132
 Q    304 302  76     1.828059080008    97.81943851   233.36758110
 Q    572 304 302     1.569012428249   146.05773977    69.96428198
 Q    572 304 302     0.852349693494   167.48110072    27.45292503
 Q    289 288 287     1.913243319602    95.00333365   143.08184876
 Q    575 289 288     1.467174154625   135.00889214    77.73380784
 Q    576 575 289     0.797621464104    28.74889380   181.19559134
 Q    322 321 320     1.984212690212    99.93535953   232.48827239
 Q    578 322 321     1.561217473640   155.05480768    52.25795648
 Q    579 578 322     0.850235261560    23.63036989   217.22198388
 Q    373 371 286     2.019504889818    91.52535874   197.92829051
 Q    581 373 371     1.614094173213   176.86731112   173.65488002
 Q    582 581 373     0.862148479092    23.73335512   181.49807745
 Q    215 199 198     2.266936258478    70.96311891    55.12542617
 Q    584 215 199     1.527612516314   116.77796236   293.85476780
 Q    584 215 199     0.842555636145   141.73202805   291.61613418
 Q    225 224 172     2.590463279029   103.08348386   179.89730772
 Q    587 225 224     1.540064933696   161.63080750    87.04549067
 Q    588 587 225     0.841665016500    23.92978347    94.59849708
 Q    251 242  78     3.081979883127    62.28927946   244.36491672
 Q    590 251 242     1.629631860268   101.83170210    44.69062692
 Q    590 251 242     0.887411967465   125.76253174    46.74373463
 Q     95  28  26     1.871496727221   140.25636973   252.06103715
 Q    593  95  28     1.574325252291   133.89998103   333.89018572
 Q    594 593  95     0.841605608346    23.36611928   144.42096730
 Q    577 576 575     2.023610634485    86.66489343   113.64988555
 Q    596 577 576     1.507348665704   147.10064387   321.70674238
 Q    596 577 576     0.819390017025   168.28720201   292.49195172
 Q    189 188 167     2.421900080515   113.24897126   225.28357577
 Q    599 189 188     1.626837422732   113.34965921   178.16417261
 Q    600 599 189     0.872582374335    22.05203901    30.05955819
 Q    310 309 308     2.076415180064    87.06149047   139.18154032
 Q    602 310 309     1.496161755961   119.13852246   316.33215906
 Q    603 602 310     0.825772365728    25.28741739   153.27535523
 Q    589 588 587     2.042008814868   124.76435430   135.04409129
 Q    605 589 588     1.525975098093   151.61032439     2.79752885
 Q    605 589 588     0.821888070238   172.20635165   295.68191760
 Q    221 107  49     2.355313142663   107.60001976   138.91774790
 Q    608 221 107     1.572259520563    62.87492234   156.97475267
 Q    609 608 221     0.860232526704    23.95603609    68.84856221
 Q    133 132 131     1.870026737777   131.89459380   190.74367117
 Q    611 133 132     1.553608702344   127.45704828   129.66109235
 Q    612 611 133     0.851938964950    25.02771020   177.52766894
 Q    432 431 137     2.021534070947   163.60738999   118.07701408
 Q    614 432 431     1.420809628346    82.37723386    54.88466347
 Q    615 614 432     0.806287789812    28.58965610   290.57978336
 Q     73  71  25     2.081273648514   121.78754832   299.98584185
 Q    617  73  71     1.588615749639    90.93580994   132.41305478
 Q    617  73  71     0.841724420461    77.46889875   151.90635160
 Q    454 452 253     1.837335026608    92.18369087   164.15281530
 Q    620 454 452     1.570254756401   150.27696297   266.77575114
 Q    620 454 452     0.855920557061   168.78825402   316.36629727
 Q    256 254 203     2.115277759539   110.40593122    73.28656485
 Q    623 256 254     1.566237529879   128.03285372   121.58124277
 Q    623 256 254     0.851528038294   149.95544435   106.48347539
 Q    271 270 269     2.262277613380    89.24657872   215.13603795
 Q    626 271 270     1.621634977422   163.94492645   195.78340404
 Q    626 271 270     0.872754260946   162.01147871   112.33683957

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.078183303553     0.00000000     0.00000000
 H      1   2   0     2.046233991944   103.11986080     0.00000000
 C      1   2   3     2.768561651496   117.02977428   238.32560057
 H      4   1   2     1.981420881194   113.71419781    70.47190446
 H      4   1   2     2.068279139106   108.95297565   182.89814217
 C      4   1   2     2.864540598093   112.14114249   312.23484687
 H      7   4   1     2.178600997671   106.00354806    37.77273507
 H      7   4   1     2.043177628786   112.55693587   281.34783556
 C      7   4   1     2.935894966708   109.51993782   156.86882293
 H     10   7   4     2.053898468904   109.27123644    59.51729684
 H     10   7   4     2.081788729814   104.90397221   295.22112010
 O     10   7   4     2.776675896713   111.25070694   179.90094852
 H     13  10   7     1.860204787255   105.64255327   280.94746953
 O      1   2   3     2.738277723153   110.34767253   110.15825486
 H     15   1   2     1.870733429434   104.70791534   304.59166007
 O     11  10   7     5.833196149386   135.01890154   160.27113665
 H     17  11  10     1.847877761191    74.03542135   341.44069961
 H     17  11  10     1.822875709798    81.87370329   228.36554154
 O     16  15   1     4.824393468564   127.30242796   128.47447354
 H     20  16  15     1.797525934844    59.57954114   189.76943294
 H     20  16  15     1.836634930495   122.06390206   270.01190153
 O      6   4   1     4.317972527349   154.57730799   331.00114518
 H     23   6   4     1.830890107361    79.14546926    63.11872988
 H     23   6   4     1.896328641152   144.16866878   152.93018481
 O     23   6   4     5.327218078149    73.16078106   245.37457266
 H     26  23   6     1.831865074205    15.31365520   277.57169435
 H     26  23   6     1.795339283740   106.23999779   224.56399867
 O     16  15   1     4.573800942711   148.72278662   303.65875247
 H     29  16  15     1.754700009503   120.09114586   228.66673770
 H     29  16  15     1.799709929164   129.85532761    60.08749839
 O     12  10   7     5.036926672741   135.62995990   144.30852881
 H     32  12  10     1.872450661767   104.84381410   327.76198374
 H     32  12  10     1.867007340918    71.54552391   227.91474177
 O     14  13  10     3.327313523365   173.68041411   197.34996433
 H     35  14  13     1.800106734356   136.85229283   243.65771499
 H     35  14  13     1.786166102863   110.55397892    39.42117430
 O      2   1   3     5.991623982144   105.04495341    44.07292453
 H     38   2   1     1.919072482055    41.77423064   262.71601143
 H     38   2   1     1.798916056197   137.01054968   222.46639406
 O     30  29  16     3.874076844715   168.41356020     1.17225120
 H     41  30  29     1.827766718615   109.64441172   181.45710570
 H     41  30  29     1.819836682865   105.63266854   294.03764362
 O     12  10   7     4.958541990951   129.43148642   284.66364598
 H     44  12  10     1.850967214150    73.17785543   239.62951829
 H     44  12  10     1.861260331570    81.54262928   353.50907419
 O     45  44  12     3.929040123057   166.35074226   128.00508789
 H     47  45  44     1.817578637396    77.72678996   213.37475595
 H     47  45  44     1.782463578038   110.57777963   112.23700617
 O     17  11  10     5.832155321721   161.39037847     2.86339172
 H     50  17  11     1.874166320661   128.99894261    73.02885115
 H     50  17  11     1.885374753958    30.77656384   125.92117945
 O     18  17  11     3.687048916642   156.22630584   109.65996687
 H     53  18  17     1.817578637396   140.68084628   219.66834890
 H     53  18  17     1.930297665181    92.77244993   102.57823114
 O     46  44  12     3.690630785338   176.97584795    92.83748646
 H     56  46  44     1.801792181507    94.18832944   139.56217404
 H     56  46  44     1.827864405300    77.71329180   247.17014184
 O     19  17  11     3.315432814782   155.01417808   262.72958441
 H     59  19  17     1.939065288324   125.23789353   142.95422815
 H     59  19  17     1.798121832734   103.01992602   273.35912219
 O      3   1   2     5.422098171052   158.28970692   159.07236958
 H     62   3   1     1.813054109716   162.05375792   279.44633946
 H     62   3   1     1.819738565238    52.31678389   291.04257142
 O     15   1   2     5.373239460188   126.50907228   123.33612336
 H     65  15   1     1.816694290392    91.61207768   156.04045186
 H     65  15   1     1.887267891049    14.02049369     5.77607500
 O     20  16  15     5.343148429489   101.57840542    72.22540820
 H     68  20  16     1.871592242551   120.83111312    79.76064705
 H     68  20  16     1.833716083075    16.22447922    66.18573873
 O     25  23   6     3.322641572375   152.73651429   231.04765480
 H     71  25  23     1.784465896775   116.93521011   299.65279430
 H     71  25  23     1.893596109828   129.11396143   177.32633681
 O     31  29  16     3.689082295928   176.86228515    77.23856811
 H     74  31  29     1.761909953392    87.78333879    96.96934904
 H     74  31  29     1.879303899786    90.03836617   197.40834706
 O     63  62   3     5.434104566896    82.82272967   127.35079042
 H     77  63  62     1.908155583936   159.98056472    68.56069935
 H     77  63  62     1.803377045744    79.05783248   315.98491152
 O     77  63  62     5.169532269846    75.87219186    49.07187033
 H     80  77  63     1.880158798114    37.85160882   342.63676255
 H     80  77  63     1.811773391028    87.51755600   221.24270212
 O     33  32  12     3.657926041970   148.59389322    28.23554129
 H     83  33  32     1.813546453000   108.21585777   275.80471460
 H     83  33  32     1.908997561779   112.99211032    33.41413460
 O     39  38   2     3.984275922624   138.72213372   252.80880363
 H     86  39  38     1.834300224131   141.18869240    99.89690846
 H     86  39  38     1.783665239014   112.39530096   260.11709401
 O     22  20  16     4.629366214901   141.60312599    91.70509252
 H     89  22  20     1.809702623148    91.22855013   344.53728825
 H     89  22  20     1.811083398145   160.21400125   190.77151966
 O     87  86  39     3.421500376745   165.64448773   357.85817504
 H     92  87  86     1.856746083078   159.49795294    14.65121188
 H     92  87  86     1.839646207558    97.75695758   196.18634535
 O     28  26  23     3.961940522522   155.21666569    65.65253024
 H     95  28  26     1.833423942756    83.42818725   121.41554888
 H     95  28  26     1.813546453000   110.22556734     9.43527032
 O     24  23   6     5.346589296703   135.02885816   209.65910265
 H     98  24  23     1.879873875202    83.40605531   122.29193892
 H     98  24  23     1.759476094807   143.77930970    12.24204600
 Q     66  65  15     7.506876117438   134.81778399   160.21157711
 Q    101  66  65     2.831122583185   112.15542993   112.68052102
 Q    101  66  65     1.551993314707   132.28794972    93.82627008
 Q     45  44  12     4.217689236976    91.71693307   250.47430351
 Q    104  45  44     2.980320390382    99.46759276   275.36909309
 Q    105 104  45     1.623075644610    24.66404863   218.13244118
 Q     49  47  45     5.477240070753   133.29228973   147.75298766
 Q    107  49  47     2.924805271307   103.61114722    32.96540051
 Q    108 107  49     1.607711649070    24.64676673   128.14633199
 Q    100  98  24    10.408154543011   169.61943404    19.83392752
 Q    110 100  98     3.073812520280    45.84648992   278.37199993
 Q    111 110 100     1.639385072080    21.16748923   159.02962293
 Q     50  17  11     3.727553657366    86.82286951   240.17435350
 Q    113  50  17     3.004010802963   170.73004999    73.58096258
 Q    113  50  17     1.615467177192   166.99390228   264.39802493
 Q    114 113 115     4.395959552820   138.88311104   212.46032728
 Q    116 114 113     2.872694516966    64.89970689   134.10743830
 Q    117 116 114     1.564483255226    24.57794599   244.42366845
 Q    101  66  65    12.786954452175    96.89125389   340.87316690
 Q    119 101  66     2.982775719905    70.18561408   111.81637306
 Q    119 101  66     1.586244716688    87.38037533   130.19511196
 Q     72  71  25     5.219819027339   161.90153833   356.78601739
 Q    122  72  71     2.729068133003    63.09026370   258.69357864
 Q    123 122  72     1.526940813487    26.77503726   330.02135556
 Q     66  65  15     6.095209043483    92.59516831   200.07782880
 Q    125  66  65     3.009474156898    93.31690138    31.81861415
 Q    125  66  65     1.628457173507    96.54878454    54.76233123
 Q     86  39  38     3.663827617853    74.20174308   354.67163865
 Q    128  86  39     2.846469578905   175.32644060    16.80895559
 Q    129 128  86     1.557964308376    25.05354869   226.40936726
 Q     52  50  17     5.584292605214   126.01313918   222.93854839
 Q    131  52  50     2.990846096154    49.09517811   337.66983646
 Q    132 131  52     1.618338335832    24.40362491   299.23548986
 Q    102 101  66     4.808861062854   156.32581629    24.99292382
 Q    134 102 101     2.787458147677    63.77371198   352.02488682
 Q    135 134 102     1.519085946655    25.71689339   345.51430493
 Q     96  95  28     5.784661284433    85.84082952   138.41056667
 Q    137  96  95     2.773072496737    99.98665194   220.36677939
 Q    137  96  95     1.544150254295    79.30494551   237.99974300
 Q    115 113 114     6.560643624855    94.73130430   122.48273322
 Q    140 115 113     2.887573262183    27.40283600   325.69728674
 Q    141 140 115     1.594552658645    25.43357134   121.26340369
 Q     68  20  16     3.513518765962   125.62483841   322.87030240
 Q    143  68  20     2.881197212341   138.01984355    82.19410494
 Q    143  68  20     1.581735768633   156.93105494    49.75618725
 Q    105 104  45    12.241983696201   145.73462424   347.32715515
 Q    146 105 104     2.945367187190    83.54006765   326.46801370
 Q    146 105 104     1.609709496557    73.92477052   348.72117927
 Q    130 129 128     6.178595347891   111.28479186   209.95070741
 Q    149 130 129     2.837107716884    36.33690142   264.58072550
 Q    150 149 130     1.569951899651    26.19309501   192.97726325
 Q    110 100  98     7.259844783934    86.39894094    70.20737860
 Q    152 110 100     3.039405811915   143.79672160    80.53841946
 Q    152 110 100     1.663066365188   162.18863616    40.28198756
 Q     80  77  63     3.494000906494    80.34843311    89.97995872
 Q    155  80  77     2.910546351426   164.30056645   142.79796176
 Q    156 155  80     1.592423674138    24.51307901   220.88701778
 Q    122  72  71     7.939661356933   176.24693882   300.19765739
 Q    158 122 124     2.979002062206    87.05316248   129.20676799
 Q    158 122 124     1.633274456831   111.54444030   138.46757440
 Q    129 128 130     6.919727103848    91.15416603   256.44757724
 Q    161 129 128     2.982476397698   101.36963365   140.74931490
 Q    161 129 128     1.607378433069    76.79873831   143.41426714
 Q    116 114 113     8.398721926032   145.40172708   278.83387029
 Q    164 116 114     2.952390932747   107.31145856    38.81522935
 Q    165 164 116     1.604932735164    24.70877917   259.77639642
 Q    105 104  45     6.185556008649    97.07462320   160.80859685
 Q    167 105 104     2.755438440875    40.17456785    29.94534333
 Q    167 105 104     1.522842579152    63.06385378    49.75812865
 Q    148 146 105    10.200215838782   113.17961262   105.97053010
 Q    170 148 146     2.943911906241   138.80163860    95.11099695
 Q    171 170 148     1.607156250688    25.10956378   136.90852242
 Q    106 105 104     3.660317082760   100.56394495   125.50798269
 Q    173 106 105     2.778218780271   155.62859969    18.84609261
 Q    174 173 106     1.564140830113    27.76171096   204.11260450
 Q    165 164 116    10.060728722442   136.24164608   219.13927831
 Q    176 165 164     2.820823766878   106.63018041    84.63261379
 Q    177 176 165     1.550727273749    25.90014166   301.78928373
 Q    161 129 128     5.272505241220   108.21290189    39.03599864
 Q    179 161 129     2.892392374902    94.31083097    69.65673838
 Q    180 179 161     1.592423674138    25.21402259   149.20021799
 Q     43  41  30    12.257390683742   120.74079424   252.05971886
 Q    182  43  41     3.068172759262    26.92099504    65.39965394
 Q    183 182  43     1.643084001226    21.12802738   332.49183270
 Q    148 146 105     4.064317252451   117.74896907   126.47936972
 Q    185 148 146     2.966870030256   134.58241877   212.98220577
 Q    185 148 146     1.616792960900   157.59441923   233.59864640
 Q    167 105 104     4.357038076753   120.44208887   191.58926006
 Q    188 167 105     2.992755883536    62.88938374   139.79784161
 Q    188 167 105     1.624944724718    56.05744464   113.53236407
 Q    187 185 148     4.706480450155    80.46433139    73.12128790
 Q    191 187 185     2.953418871415    84.60018254    96.77847943
 Q    191 187 185     1.587932271387   108.08307126   106.70822359
 Q    105 104  45     5.510131627885   122.18389906   314.02188746
 Q    194 105 104     2.927917059252   131.46855709    43.56421723
 Q    194 105 104     1.589618034561   147.35914238    17.16692315
 Q    125  66  65     5.577317875706   163.40639721   240.80176657
 Q    197 125  66     3.020075621910    48.43723425   177.66082887
 Q    198 197 125     1.629772390176    22.25901257   223.01072771
 Q    131  52  50     3.901678151375    83.02800978   101.28371666
 Q    200 131  52     2.915449979452   125.02524055   335.78263762
 Q    200 131  52     1.600587995533   137.69287588   306.63234267
 Q     55  53  18     9.291497266106   154.71137011   153.19614018
 Q    203  55  53     2.992457559600    80.48854916    10.56506123
 Q    203  55  53     1.599695308349   102.02991278   359.44609644
 Q     40  38   2     6.797395075575   149.45825057   152.06534330
 Q    206  40  38     2.726646279697   110.47875943   206.82262133
 Q    207 206  40     1.517204142344    28.06792117    27.57502605
 Q     69  68  20     8.468798761328   101.40658096   148.28106438
 Q    209  69  68     2.758352913122    78.89886166   152.52572748
 Q    210 209  69     1.527174666129    25.75876584   134.18998381
 Q    120 119 101     4.240572392400   148.31340829   256.57440603
 Q    212 120 119     2.928404882824    75.75985612   107.27877523
 Q    212 120 119     1.606822919511    53.07915795    93.41214825
 Q    199 198 197     5.394530995426   125.20684767   182.43714610
 Q    215 199 198     2.946094558090   104.62236821   282.51167479
 Q    215 199 198     1.591975104080   117.65194368   306.13731280
 Q    176 165 164     4.292008630773    41.89782851   233.44744602
 Q    218 176 165     2.844775419696    89.29783902   202.69735792
 Q    218 176 165     1.549690652735    69.93220507   184.50381830
 Q    107  49  47     4.225091257568    93.64867121   295.22398903
 Q    221 107  49     2.906187451505    84.60478998   318.24124541
 Q    221 107  49     1.595000503805    68.14816516   296.79322502
 Q    172 171 170     3.515550935232   111.81295424   220.66930083
 Q    224 172 171     3.106229249193   154.19044197    57.67744247
 Q    224 172 171     1.660057454851   174.24008558    24.37389094
 Q    123 122  72     4.520002121410   123.99202112   123.41399915
 Q    227 123 122     2.872072896523    72.70226451   133.50198647
 Q    228 227 123     1.561398725745    27.87171383    47.81567538
 Q    116 114 113     5.054090121114   105.38402991   251.22290263
 Q    230 116 114     2.716017062508    60.31575789   116.21084990
 Q    230 116 114     1.514730726346    42.69593635    87.20992550
 Q     51  50  17     5.104114955807   114.25915601   213.55011287
 Q    233  51  50     2.927124172552   108.07425628    49.83226103
 Q    234 233  51     1.596455132929    23.63644914    61.97335768
 Q     54  53  18     5.972820176194   109.75861182   176.92519252
 Q    236  54  53     3.070964863363   127.72635530   145.54484297
 Q    237 236  54     1.638077573476    24.25778887   352.54345800
 Q    206  40  38     4.410395707767   106.29426974    11.95163697
 Q    239 206  40     3.022144187339    52.48407071   109.98884605
 Q    240 239 206     1.617786585676    23.70455624   319.74041866
 Q     78  77  63     4.463275503692   126.69775907    51.13150571
 Q    242  78  77     2.930781859966    73.03211790   170.91504308
 Q    242  78  77     1.582074385493    64.43159250   148.41022380
 Q    154 152 110     3.961670110583   126.75026826   306.33683117
 Q    245 154 152     2.965124228146   110.99190437   112.89131223
 Q    245 154 152     1.606378370348   134.45584620   103.03649707
 Q    151 150 149     7.635639492327   132.54247464   183.14730837
 Q    248 151 150     2.903913318833    38.70000368   321.62259895
 Q    248 151 150     1.563455754893    52.64406217   349.12450302
 Q    242  78  77     8.053404429375   157.56387075   256.47057730
 Q    251 242  78     3.000977919533   105.52369049    67.87573259
 Q    251 242  78     1.615135561222    92.10358886    48.80434938
 Q    203  55  53     4.632180946936    77.95496522   218.48352889
 Q    254 203  55     2.988098638352    86.97118905   264.93250836
 Q    254 203  55     1.633165130919    71.73351990   283.85240714
 Q    230 116 114     4.606398842796    78.15141401   241.50125173
 Q    257 230 116     2.885098799873    87.72238297   336.74273304
 Q    258 257 230     1.576761033380    24.89637376   218.65898343
 Q    249 248 151     3.786343485723   141.05883202   307.08492472
 Q    260 249 248     2.878841317254   104.11920016   225.28103321
 Q    260 249 248     1.560826847644    85.33132193   242.26263103
 Q    124 123 122     6.616362724928   107.79715885   242.80007306
 Q    263 124 123     3.073580157387    11.45025169   278.33388873
 Q    264 263 124     1.639167228072    21.08023106   124.37778866
 Q    257 230 116     3.658121287556    69.67907073   188.49250777
 Q    266 257 230     2.909994176184   119.29300907   300.01568349
 Q    266 257 230     1.582074385493    92.54984629   299.97394403
 Q     91  89  22     4.419656964563   113.64846839   169.88156508
 Q    269  91  89     2.752326268835    94.63228973   351.60929793
 Q    270 269  91     1.499209199430    27.51373770   123.25516939
 Q    204 203  55     4.326977693601   105.50692658   331.18691286
 Q    272 204 203     2.741991969139    80.07056759   136.33808838
 Q    272 204 203     1.547384564176    59.06630941   156.41291958
 Q    239 206  40     4.523477041871    90.63587394   267.01048658
 Q    275 239 206     2.855988313968    62.70268891   150.12105915
 Q    276 275 239     1.541835879112    25.75505401    80.85904750
 Q    186 185 148     3.976201134261    98.90211261   341.33374641
 Q    278 186 185     2.991562409296    81.39644055   222.71815959
 Q    279 278 186     1.621865092040    23.02862790    66.75902185
 Q     68  20  16     3.436496980367    94.48634956   213.19388354
 Q    281  68  20     3.011550004243   155.28974118    27.97165171
 Q    281  68  20     1.615135561222   167.10913875    90.28060671
 Q     57  56  46     5.302458389453   131.92300144   252.62873339
 Q    284  57  56     2.931025543500   139.16938024    65.86890200
 Q    285 284  57     1.580606521849    23.64537023   237.11930985
 Q    283 281 282     4.965163267151    89.76782234   264.09558334
 Q    287 283 281     3.097883101096   106.56761469    92.05340438
 Q    288 287 283     1.648941716780    21.61071497   241.01440688
 Q    285 284  57     6.343093148058   144.57077411   322.37238399
 Q    290 285 284     2.797879783388    95.26692743   206.73134650
 Q    290 285 284     1.545190592197   122.24309372   205.56137186
 Q    276 275 239     4.369682678008   142.59372757   297.24151646
 Q    293 276 275     2.839875504770    81.39718707   193.81906906
 Q    294 293 276     1.556244257462    26.60028931   341.49849548
 Q    183 182  43     5.180573130894    89.78245430   112.18879753
 Q    296 183 182     2.901083532912    88.79644336   144.93977065
 Q    297 296 183     1.597908437857    25.75133821    25.12341852
 Q    270 269  91     6.152357434070   122.27863266   130.67461348
 Q    299 270 269     3.029991856709   101.01390031    31.27809534
 Q    299 270 269     1.639167228072    98.86089050    54.70856264
 Q     76  74  31     4.477893388166   139.26025040   160.43503634
 Q    302  76  74     2.879895508555    66.06617827   210.17424987
 Q    302  76  74     1.593320435394    54.73569532   183.65505187
 Q    195 194 105     4.712091890831   107.72623038    22.62003979
 Q    305 195 194     2.905695897955    80.89845128    62.17032098
 Q    305 195 194     1.576761033380    60.14565699    77.62611009
 Q    236  54  53     6.947821699504   121.76770327    11.34656564
 Q    308 236  54     3.109963355112    91.18942556     3.68626138
 Q    309 308 236     1.624395218523    19.02220185   242.35670351
 Q     63  62   3     4.609382550662   151.27397322   129.79179084
 Q    311  63  62     2.768884098435    64.31566603   324.58007717
 Q    311  63  62     1.536499586644    64.03212489   295.02019004
 Q     91  89  22     5.343115012150   110.42580558   267.08926450
 Q    314  91  89     2.910975748645    48.25405400   338.25043796
 Q    315 314  91     1.568472691155    25.06990048   180.79173124
 Q    217 215 199     4.749682941820    94.40692164    32.93724503
 Q    317 217 215     3.060072920553   129.02067061   130.47281510
 Q    318 317 217     1.630101028537    20.90458428   216.58843126
 Q    161 129 128     4.533807058940   111.32622500   335.15729614
 Q    320 161 129     2.844273252804    74.36358823   167.53349864
 Q    321 320 161     1.538938015634    23.78762970   270.70071437
 Q    320 161 129     4.552083145522    81.41113041   316.94340811
 Q    323 320 161     2.969276348856    63.90605063   122.67310429
 Q    324 323 320     1.617676213062    24.78203015    68.67699734
 Q    172 171 170     6.972526078419    97.43575191   137.16638243
 Q    326 172 171     2.867593251482    51.49157040   105.13690680
 Q    327 326 172     1.562541854038    26.58216950   226.35453814
 Q    218 176 165     4.318055228910    97.53780067   325.36993086
 Q    329 218 176     3.035643733113    65.33844031   181.05051006
 Q    330 329 218     1.593768626805    22.66311319   304.36660892
 Q    296 183 182     4.446481823214   150.28478267   245.70916003
 Q    332 296 183     2.953358414338   134.17132089   332.95808180
 Q    333 332 296     1.596678804403    24.53107146    68.37060652
 Q     42  41  30     4.563678832218   106.98651691   312.80686373
 Q    335  42  41     3.023089345826    95.39140592   300.01117268
 Q    336 335  42     1.637205327635    23.46111857   286.94919813
 Q    104  45  44     4.164649435965   121.95545785    95.68570145
 Q    338 104  45     2.957044034031    81.36441657   299.97152263
 Q    339 338 104     1.606489519171    25.08434718    45.14421535
 Q    119 101  66     6.264463510905   116.63773931     2.50598897
 Q    341 119 101     3.065669339928   128.76989277    80.91091223
 Q    342 341 119     1.654023213315    23.50686204   300.25716085
 Q    136 135 134     3.901678151375   116.53991111   238.86412719
 Q    344 136 135     2.910423654870   135.85985261    90.46124085
 Q    345 344 136     1.580267590459    26.50044312   117.73251385
 Q    271 270 269     4.129213761287   103.66712232   115.43354077
 Q    347 271 270     2.985886892120   123.84890733   258.35879948
 Q    348 347 271     1.601480185120    22.69176448   193.98193792
 Q    314  91  89     3.839168283394   122.70261065   149.00565657
 Q    350 314  91     2.814867441654    95.05035635    52.77364736
 Q    351 350 314     1.579928586360    27.64460273   314.47975057
 Q    297 296 183     4.974181339425   157.82244405   318.54454268
 Q    353 297 296     3.112201668128   147.92750129    42.84999987
 Q    353 297 296     1.651970873517   125.30976613    32.58990543
 Q    134 102 101     4.414523208760   166.11620274   174.69848226
 Q    356 134 136     2.966990392537    72.76711818   193.06073303
 Q    356 134 136     1.603708487554    56.22961745   175.00231799
 Q    138 137  96     7.515172599895   124.01594975   344.55299112
 Q    359 138 137     3.043573927148   133.89628224    27.50243729
 Q    360 359 138     1.632290260021    22.57342019   331.02147898
 Q    343 342 341     3.635746648257   119.04627474   154.83355146
 Q    362 343 342     3.022026021744   149.12675258   260.88184223
 Q    362 343 342     1.640038430487   170.57419849   290.24251796
 Q    285 284  57     4.406385906496   100.08492212   315.20110578
 Q    365 285 284     2.939480998105    91.07740045   102.13513910
 Q    365 285 284     1.574154346690   102.85962002   123.02819084
 Q     69  68  20     4.168163583204   161.60421672   185.19736722
 Q    368  69  68     3.021494219376    99.60257537     8.23215479
 Q    369 368  69     1.626043180008    22.72483334    72.59999904
 Q    286 285 284     3.972292435837   108.15383467   150.01473230
 Q    371 286 285     2.989054562282   102.99756694   232.86486531
 Q    371 286 285     1.617013819171   125.54670293   241.86188842
 Q    169 167 105     3.361163607290    88.66475339    85.14619342
 Q    374 169 167     2.826893868975   138.88586561    11.93730941
 Q    374 169 167     1.534871815153   160.78822475   339.66140654
 Q    223 221 107     4.539828602500   147.00167189   289.65799752
 Q    377 223 221     2.898620603924   175.95868905   305.86153863
 Q    377 223 221     1.575741539089   152.04692583   281.88429894
 Q    306 305 195     3.919439605354   151.76130979    40.25183160
 Q    380 306 305     2.687267638768    88.70805531   205.66859577
 Q    380 306 305     1.505863933720    76.10861685   177.77280926
 Q    142 141 140     4.018412757481    94.46222530   279.46576732
 Q    383 142 141     2.895415664151   155.27337053   129.18303239
 Q    384 383 142     1.560598037726    24.82581219   300.41140137
 Q    119 101  66     7.572238965079    42.87010581   241.99076343
 Q    386 119 101     2.962654269807    94.14885798    28.34904476
 Q    387 386 119     1.614582716585    24.53045311   235.56131161
 Q     55  53  18     4.554632025240   134.06420306    45.18649497
 Q    389  55  53     2.931451940942   146.03154933    19.32272603
 Q    390 389  55     1.614472124940    25.11570858    27.58483869
 Q    283 281 282     4.128781324016    97.44608605   186.01687418
 Q    392 283 281     2.888624266799   144.66132558   260.83986616
 Q    393 392 283     1.579476467711    25.19345321   176.91804068
 Q    370 369 368     5.976137521603    82.87326511   103.67034194
 Q    395 370 369     2.700193164787    27.09563572   132.30306630
 Q    396 395 370     1.520613197905    27.79744536   139.36449396
 Q    111 110 100     3.907531449283   116.84783525   270.65830842
 Q    398 111 110     2.834904137742   119.98710292   148.91412024
 Q    399 398 111     1.562998871261    27.05635359   351.88018166
 Q    294 293 276     4.667661804194    91.84023215   214.52718460
 Q    401 294 293     2.990189325032   127.50017683    48.56195880
 Q    401 294 293     1.606489519171   113.15244170    68.73913722
 Q    316 315 314     3.874675958461    91.23905245   241.39159116
 Q    404 316 315     3.047560580378   129.50681311    86.54556206
 Q    404 316 315     1.646991459779   151.24155240    99.27604745
 Q    376 374 169     3.881168097058    97.38783529   218.95390355
 Q    407 376 374     3.102030202151   136.24802395   152.29946044
 Q    407 376 374     1.663173725594   157.90900453   150.93378177
 Q     80  77  63     3.832278871412   164.65910446   130.64212549
 Q    410  80  77     2.883675022579   146.99126861   144.41495674
 Q    410  80  77     1.580606521849   161.61006048    96.46500073
 Q     65  15   1     3.501249984736   115.71932252   256.43964278
 Q    413  65  15     2.990905795469   134.23298550    97.59890658
 Q    413  65  15     1.622305397489   151.31657389    68.57232233
 Q     43  41  30     4.530182408135   104.93289953   148.09605937
 Q    416  43  41     3.039640787239   170.33529584     6.99889522
 Q    417 416  43     1.598355342757    24.63172479   323.82326347
 Q    330 329 218     4.607251527929   127.41343988   163.86600635
 Q    419 330 329     2.727039158777    75.54570443   202.35660925
 Q    419 330 329     1.524248929379    49.94139088   191.58996986
 Q    245 154 152     6.428125038394    96.95564895   237.99834316
 Q    422 245 154     2.991144580811    55.68526885   320.54888459
 Q    423 422 245     1.635459440358    24.03481351   315.63604009
 Q    149 130 129     4.213241782602   108.25775009    42.20475632
 Q    425 149 130     2.808071993392    79.74005899    24.31173587
 Q    426 425 149     1.536731984677    26.81004340    79.71138968
 Q    133 132 131     4.661384049251   107.84370110   263.34662389
 Q    428 133 132     3.012794826114   163.46849926   295.39170506
 Q    429 428 133     1.603708487554    25.31210020   131.26091477
 Q    137  96  95     4.407277288719    49.22873907   118.37836675
 Q    431 137  96     2.895353995926    96.90662628   238.93529728
 Q    432 431 137     1.556244257462    23.87557536   306.82835241
 Q    156 155  80     3.865494740953   171.16078559   104.30586333
 Q    434 156 157     3.069859959147    84.29369538   194.73909093
 Q    434 156 157     1.650456990092    70.71615943   212.84183557
 Q    132 131  52     4.501000784738   144.16993259   164.20998241
 Q    437 132 131     2.980320390382    61.24124001   286.03581810
 Q    437 132 131     1.607711649070    48.67778781   261.74152122
 Q    400 399 398     3.646632875713   108.44165217   204.37247687
 Q    440 400 399     3.064504262038   155.73550958   221.72137851
 Q    440 400 399     1.662636854239   167.74002282   146.43353018
 Q    354 353 297     3.701452072711   175.80685652     2.95358562
 Q    443 354 355     2.894922281569    72.96199862   278.29524049
 Q    443 354 355     1.547384564176    72.14744532   305.99985644
 Q    355 353 297     4.203950522806   109.18561410    32.53156527
 Q    446 355 353     2.812455985009   116.12518863    15.48938732
 Q    446 355 353     1.552568446584   140.73632641    30.64703438
 Q    325 324 323     3.796844971589   113.07097123   149.37020966
 Q    449 325 324     2.768884098435   127.64091909   227.66280420
 Q    450 449 325     1.538589905240    26.52483381   179.68027073
 Q    253 251 242     4.043925620668   138.25747496   287.50767587
 Q    452 253 251     3.043456593587   148.72710266   106.36655213
 Q    452 253 251     1.646557755635   164.07206587   155.55674072
 Q    415 413  65     4.146172829906   107.30232417   194.76305177
 Q    455 415 413     2.757187493910   151.82845372    79.79804686
 Q    456 455 415     1.518615714188    26.94762111   170.96009242
 Q    297 296 183     4.062779344433   139.18680679   161.52549531
 Q    458 297 296     2.961750111862    89.50688061    99.77080186
 Q    458 297 296     1.592984209083    74.00807367   116.99221053
 Q    153 152 110     4.592462201303   156.87232763   355.27817654
 Q    461 153 152     3.043045890492    75.62158030   353.36030000
 Q    461 153 152     1.635350260516    55.45388613   341.58342369
 Q    254 203  55     4.302811380135    96.26522945   139.53931263
 Q    464 254 203     2.720352497732    77.77453408   198.95641618
 Q    465 464 254     1.523428716189    28.16478178    34.62700910
 Q    228 227 123     5.734003329027   110.42532315    93.03753454
 Q    467 228 227     3.039229568500    40.99133236    15.26715709
 Q    467 228 227     1.622415455181    55.32200953    38.38783975
 Q    381 380 306     4.984472846651   157.52175393    87.43661411
 Q    470 381 380     2.955050744937    62.74166772    90.13554972
 Q    470 381 380     1.602706134848    44.73614156    68.36455378
 Q    219 218 176     5.658522930829   161.70774528   148.68337137
 Q    473 219 218     2.978942124336    50.73814714   293.75990079
 Q    473 219 218     1.598690439447    33.41387591   316.16143357
 Q    345 344 136     4.086792184091   121.82927342   310.54604812
 Q    476 345 344     3.108240479042    74.74224589   204.58492375
 Q    477 476 345     1.647750167346    20.94826785   285.22860468
 Q    190 188 167     4.005773688993   122.83370017   282.68225088
 Q    479 190 188     2.989412954949   142.35806583   258.26419850
 Q    480 479 190     1.539054034935    23.84519637   183.70373331
 Q    459 458 297     4.752989945139    88.39516302   292.25755238
 Q    482 459 458     3.040874109801    83.25301527   309.77425267
 Q    482 459 458     1.640147298251    94.42956319   330.88988843
 Q    338 104  45     4.788918003607   115.67771269   144.69457120
 Q    485 338 104     2.894737241420    66.90688555   109.46571649
 Q    485 338 104     1.567561715215    46.66610013   128.29770791
 Q    126 125  66     3.898931393055   109.47196085   347.21735566
 Q    488 126 125     2.775325169989    89.73527773   239.56208013
 Q    489 488 126     1.530678168476    26.32802877   314.24183926
 Q    189 188 167     3.591722680160   152.03113128   140.40923164
 Q    491 189 188     3.132388515606    97.78948047   307.20866183
 Q    491 189 188     1.661347655140    77.52323351   296.56598649
 Q    236  54  53     3.871356624760    97.68329602   298.36716649
 Q    494 236  54     2.711279590310    67.55928928   356.69969712
 Q    494 236  54     1.524717424527    51.22815129    22.49335953
 Q    179 161 129     4.096872216001   137.17615904   296.62580208
 Q    497 179 161     2.975103588958   146.51866225    75.44191410
 Q    497 179 161     1.623845526375   125.08490537    60.27013097
 Q    196 194 105     3.451790536733   121.83157508   278.01855928
 Q    500 196 194     3.068696472291   157.90151548     8.01682998
 Q    501 500 196     1.657043080851    22.88009945   180.39579170
 Q    301 299 270     4.075635926084    79.42277826   159.45606091
 Q    503 301 299     2.804254255752   113.68581517   158.71875256
 Q    504 503 301     1.562313295292    26.39943679   186.53484717
 Q    481 480 479     4.130640483078    89.35307432   179.75796531
 Q    506 481 480     2.793792488210   142.01689925   159.25180561
 Q    506 481 480     1.549690652735   150.29085735   111.24809872
 Q    364 362 363     3.674484880062    84.48441344   201.36733714
 Q    509 364 362     2.850105478720   127.48074880    28.23964666
 Q    510 509 364     1.581622880237    26.60001247   192.31138895
 Q    213 212 120     4.447084123498   135.10546276    93.52668908
 Q    512 213 212     2.983254572970    94.59156377   174.35199791
 Q    513 512 213     1.605377684642    24.34224386   351.79521107
 Q    418 417 416     3.876656982760   111.14096942   105.18582110
 Q    515 418 417     2.906187451505   132.03840897   179.87111613
 Q    516 515 418     1.608044796022    25.70967546   180.39387324
 Q    184 183 182     5.747874708978    99.92873486   161.05775184
 Q    518 184 183     2.983134866910   144.67658243    56.91807383
 Q    518 184 183     1.623625597407   128.03531482    31.69108089
 Q    238 237 236     3.788983366960   129.63562622   143.36705708
 Q    521 238 237     2.961629536613   145.71952278   101.31629110
 Q    522 521 238     1.617786585676    24.72472643   177.56234327
 Q    279 278 186     4.604654222310   165.22633319    50.53376144
 Q    524 279 280     2.863293681829    67.66751299   154.48604879
 Q    525 524 279     1.591975104080    27.34665446    67.10561973
 Q    415 413  65     3.869972728779    97.87891652   292.89765557
 Q    527 415 413     3.223243552815   148.58787419   144.25863344
 Q    528 527 415     1.703061619639    20.33301084   131.20251328
 Q    275 239 206     4.395797079494   123.14684630   353.78656656
 Q    530 275 239     2.679082541576    75.09956497    12.38175915
 Q    530 275 239     1.491088522724    58.87713099    36.51792406
 Q    436 434 156     4.118475916871   101.52800869   105.80442763
 Q    533 436 434     2.973722905022   121.78368209   285.05163216
 Q    533 436 434     1.588269567161   144.78946540   298.81140407
 Q    373 371 286     4.151767452381   139.73359503   144.87408183
 Q    536 373 371     3.014216850183   136.90819084    73.61228657
 Q    537 536 373     1.620433273066    22.89513063   142.97831757
 Q     98  24  23     3.343961034455    73.74503574   261.82512036
 Q    539  98  24     2.764301826872   148.17685899    61.54126872
 Q    540 539  98     1.549344958270    27.42870364   149.56814161
 Q    471 470 381     6.310157479464   155.99431561   226.55897908
 Q    542 471 470     2.772750536873    79.53170636   105.59220708
 Q    542 471 470     1.524600314237    52.68492017    99.76477687
 Q    105 104  45     4.321238035488   155.29847142   223.05056724
 Q    545 105 104     2.840567030355    78.99091208   177.59001645
 Q    545 105 104     1.555900019096    61.15208741   159.53052063
 Q    223 221 107     3.982303597444    88.00886331   262.93605558
 Q    548 223 221     2.755762423338   130.99893932    94.56288582
 Q    549 548 223     1.544843890740    28.10225006   192.09424784
 Q    137  96  95     6.487185134062   131.61749783    36.44616379
 Q    551 137  96     2.994664452989    57.39957315   337.34100864
 Q    552 551 137     1.614803877152    24.70669099   116.84222236
 Q    523 522 521     3.631520691460    89.03874176   112.76649775
 Q    554 523 522     2.885593862088   157.35382438   314.61378510
 Q    555 554 523     1.578684948509    25.06742891   162.57381243
 Q    139 137  96     3.855874925775   139.24520815    24.18844045
 Q    557 139 137     2.906126011858   142.66929633   268.96432146
 Q    558 557 139     1.592087258443    25.27550792   175.53220487
 Q    510 509 364     4.174541474555   146.23000521    43.29111351
 Q    560 510 509     2.959156661316    77.70882112   267.20101010
 Q    560 510 509     1.623185650076    62.12362773   246.01810224
 Q    520 518 184     3.839679840764   111.24902004    13.69194116
 Q    563 520 518     2.937111061104   157.53090090   315.06578989
 Q    563 520 518     1.563912505050   172.53561627   223.75654938
 Q    152 110 100     4.078351235993    30.09987766    47.04395336
 Q    566 152 110     3.046916034243    60.84199879    50.63304848
 Q    567 566 152     1.650456990092    22.92310853   259.28890198
 Q    159 158 122     4.280094114806   154.22698244    43.66951917
 Q    569 159 158     2.858612901731    79.61006786   265.36659914
 Q    569 159 158     1.567675616158    58.56938855   281.88020132
 Q    304 302  76     3.454531017843    97.81943851   233.36758110
 Q    572 304 302     2.965003790109   146.05773977    69.96428198
 Q    572 304 302     1.610707491036   167.48110072    27.45292503
 Q    289 288 287     3.615505901601    95.00333365   143.08184876
 Q    575 289 288     2.772557343009   135.00889214    77.73380784
 Q    576 575 289     1.507286125695    28.74889380   181.19559134
 Q    322 321 320     3.749618575953    99.93535953   232.48827239
 Q    578 322 321     2.950273460673   155.05480768    52.25795648
 Q    579 578 322     1.606711793751    23.63036989   217.22198388
 Q    373 371 286     3.816311167871    91.52535874   197.92829051
 Q    581 373 371     3.050195941731   176.86731112   173.65488002
 Q    582 581 373     1.629224512260    23.73335512   181.49807745
 Q    215 199 198     4.283888691579    70.96311891    55.12542617
 Q    584 215 199     2.886769294584   116.77796236   293.85476780
 Q    584 215 199     1.592199404906   141.73202805   291.61613418
 Q    225 224 172     4.895266157345   103.08348386   179.89730772
 Q    587 225 224     2.910300953141   161.63080750    87.04549067
 Q    588 587 225     1.590516377687    23.92978347    94.59849708
 Q    251 242  78     5.824097929365    62.28927946   244.36491672
 Q    590 251 242     3.079557915019   101.83170210    44.69062692
 Q    590 251 242     1.676965586473   125.76253174    46.74373463
 Q     95  28  26     3.536616274978   140.25636973   252.06103715
 Q    593  95  28     2.975043572546   133.89998103   333.89018572
 Q    594 593  95     1.590404112547    23.36611928   144.42096730
 Q    577 576 575     3.824069900867    86.66489343   113.64988555
 Q    596 577 576     2.848476166512   147.10064387   321.70674238
 Q    596 577 576     1.548422729046   168.28720201   292.49195172
 Q    189 188 167     4.576727875896   113.24897126   225.28357577
 Q    599 189 188     3.074277193377   113.34965921   178.16417261
 Q    600 599 189     1.648941716780    22.05203901    30.05955819
 Q    310 309 308     3.923856030638    87.06149047   139.18154032
 Q    602 310 309     2.827335970813   119.13852246   316.33215906
 Q    603 602 310     1.560483620186    25.28741739   153.27535523
 Q    589 588 587     3.858837423154   124.76435430   135.04409129
 Q    605 589 588     2.883675022579   151.61032439     2.79752885
 Q    605 589 588     1.553143365487   172.20635165   295.68191760
 Q    221 107  49     4.450896799258   107.60001976   138.91774790
 Q    608 221 107     2.971139905314    62.87492234   156.97475267
 Q    609 608 221     1.625603886962    23.95603609    68.84856221
 Q    133 132 131     3.533838397508   131.89459380   190.74367117
 Q    611 133 132     2.935894966708   127.45704828   129.66109235
 Q    612 611 133     1.609931326572    25.02771020   177.52766894
 Q    432 431 137     3.820145764481   163.60738999   118.07701408
 Q    614 432 431     2.684941086012    82.37723386    54.88466347
 Q    615 614 432     1.523663107869    28.58965610   290.57978336
 Q     73  71  25     3.933037205439   121.78754832   299.98584185
 Q    617  73  71     3.002048698851    90.93580994   132.41305478
 Q    617  73  71     1.590628634904    77.46889875   151.90635160
 Q    454 452 253     3.472060016550    92.18369087   164.15281530
 Q    620 454 452     2.967351450085   150.27696297   266.77575114
 Q    620 454 452     1.617455445239   168.78825402   316.36629727
 Q    256 254 203     3.997295662703   110.40593122    73.28656485
 Q    623 256 254     2.959759992140   128.03285372   121.58124277
 Q    623 256 254     1.609154787730   149.95544435   106.48347539
 Q    271 270 269     4.275085128189    89.24657872   215.13603795
 Q    626 271 270     3.064445996516   163.94492645   195.78340404
 Q    626 271 270     1.649266535401   162.01147871   112.33683957

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final015.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    628
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    228344
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    270783
          la=0 lb=0:  60020 shell pairs
          la=1 lb=0:  65481 shell pairs
          la=1 lb=1:  17948 shell pairs
          la=2 lb=0:  34027 shell pairs
          la=2 lb=1:  19480 shell pairs
          la=2 lb=2:   5160 shell pairs
          la=3 lb=0:  13397 shell pairs
          la=3 lb=1:   7888 shell pairs
          la=3 lb=2:   4093 shell pairs
          la=3 lb=3:    850 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4854.073796991755 Eh

SHARK setup successfully completed in   7.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 323.1 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       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final015.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4854.0737969918 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.651e-06
Time for diagonalization                   ...    0.992 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.131 sec
Total time needed                          ...    2.164 sec

Time for model grid setup =    1.953 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    329.971009664
     EX              =   -285.884106986
     EC              =    -11.238890994
     EX+EC           =   -297.122997979
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.8 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                  ...   426698
Total number of batches                      ...     6849
Average number of points per batch           ...       62
Average number of grid points per atom       ...      679
Time for grid setup =    6.784 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                  ...    54346
Total number of batches                      ...     1078
Average number of points per batch           ...       50
Average number of grid points per atom       ...       87
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                  ...   118474
Total number of batches                      ...     2033
Average number of points per batch           ...       58
Average number of grid points per atom       ...      189
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                  ...   253226
Total number of batches                      ...     4140
Average number of points per batch           ...       61
Average number of grid points per atom       ...      403
UseSFitting                                  ... on

Time for X-Grid setup             =   12.020 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.195 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2616.2405828496   0.000000000000 2.77155132  0.00236309  0.3914445 0.7000
  1  -2617.7502067148  -1.509623865152 2.11308746  0.00179637  0.1519813 0.7000
                               ***Turning on DIIS***
  2  -2618.2270752083  -0.476868493554 0.94531112  0.00111937  0.0316726 0.0000
  3  -2619.0929296199  -0.865854411519 1.98733848  0.00163398  0.0883586 0.0000
  4  -2619.2551357696  -0.162206149715 0.46311254  0.00039778  0.0151810 0.0000
  5  -2619.2605644024  -0.005428632850 0.13514486  0.00011559  0.0045762 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  -2619.26091626  -0.0003518619  0.000206  0.000206  0.026727  0.000025
               *** Restarting incremental Fock matrix formation ***
  7  -2619.26095955  -0.0000432902  0.000089  0.000282  0.043146  0.000053
  8  -2619.26096176  -0.0000022053  0.000115  0.000117  0.017869  0.000017
  9  -2619.26096790  -0.0000061412  0.000018  0.000055  0.016992  0.000017
 10  -2619.26096810  -0.0000001955  0.000013  0.000011  0.001648  0.000002
 11  -2619.26096815  -0.0000000521  0.000003  0.000013  0.004828  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.098863229 Eh
New exchange energy                            =    -58.098743483 Eh
Exchange energy change after final integration =      0.000119746 Eh
Total energy after final integration           =  -2619.260848429 Eh
Final COS-X integration done in                =    75.011 sec

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

Total Energy       :        -2619.26084843 Eh          -71273.71117 eV

Components:
Nuclear Repulsion  :         4854.07379699 Eh          132086.06314 eV
Electronic Energy  :        -7473.33464542 Eh         -203359.77431 eV
One Electron Energy:       -13396.68075923 Eh         -364542.21643 eV
Two Electron Energy:         5923.34611381 Eh          161182.44211 eV
Max COSX asymmetry :            0.00001832 Eh               0.00050 eV

Virial components:
Potential Energy   :        -5054.31939604 Eh         -137535.02291 eV
Kinetic Energy     :         2435.05854761 Eh           66261.31174 eV
Virial Ratio       :            2.07564594


DFT components:
N(Alpha)           :      164.999809926843 electrons
N(Beta)            :      164.999809926843 electrons
N(Total)           :      329.999619853686 electrons
E(X)               :     -231.418502443679 Eh       
E(C)               :      -13.350320339763 Eh       
E(XC)              :     -244.768822783442 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.6877e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6652e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9023e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6991e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final015.orca.gbw) ****
             **** DENSITY final015.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final015.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final015.orca.gbw) ****
             **** DENSITY final015.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.170935      -521.6677 
   1   2.0000     -19.161069      -521.3992 
   2   2.0000     -19.150675      -521.1164 
   3   2.0000     -19.150343      -521.1073 
   4   2.0000     -19.149009      -521.0710 
   5   2.0000     -19.143782      -520.9288 
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 1329   0.0000       2.754327        74.9491 
 1330   0.0000       2.763557        75.2002 
 1331   0.0000       2.768087        75.3235 
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 1333   0.0000       2.779444        75.6325 
 1334   0.0000       2.787831        75.8607 
 1335   0.0000       2.792206        75.9798 
 1336   0.0000       2.800481        76.2050 
 1337   0.0000       2.807929        76.4076 
 1338   0.0000       2.815869        76.6237 
 1339   0.0000       2.825876        76.8960 
 1340   0.0000       2.842578        77.3505 
 1341   0.0000       2.851252        77.5865 
 1342   0.0000       2.870239        78.1032 
 1343   0.0000       2.883763        78.4712 
 1344   0.0000       2.896214        78.8100 
 1345   0.0000       2.914621        79.3109 
 1346   0.0000       2.918785        79.4242 
 1347   0.0000       2.929693        79.7210 
 1348   0.0000       2.934846        79.8612 
 1349   0.0000       2.962746        80.6204 
 1350   0.0000       2.981301        81.1253 
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 1357   0.0000       3.126796        85.0844 
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 1360   0.0000       3.177313        86.4591 
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 1363   0.0000       3.219323        87.6022 
 1364   0.0000       3.226519        87.7980 
 1365   0.0000       3.229496        87.8791 
 1366   0.0000       3.235484        88.0420 
 1367   0.0000       3.241357        88.2018 
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 1370   0.0000       3.261937        88.7618 
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 1373   0.0000       3.276708        89.1637 
 1374   0.0000       3.280254        89.2603 
 1375   0.0000       3.285441        89.4014 
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 1380   0.0000       3.304517        89.9205 
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 1385   0.0000       3.324332        90.4597 
 1386   0.0000       3.328982        90.5862 
 1387   0.0000       3.331945        90.6668 
 1388   0.0000       3.338861        90.8550 
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 1422   0.0000       3.454767        94.0090 
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 1424   0.0000       3.457450        94.0820 
 1425   0.0000       3.459602        94.1406 
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 1427   0.0000       3.466116        94.3178 
 1428   0.0000       3.468993        94.3961 
 1429   0.0000       3.472283        94.4856 
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 1448   0.0000       3.520349        95.7936 
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 1522   0.0000       3.756150       102.2100 
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 1524   0.0000       3.762284       102.3770 
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 1528   0.0000       3.774454       102.7081 
 1529   0.0000       3.775681       102.7415 
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 1536   0.0000       3.795755       103.2877 
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 1542   0.0000       3.818826       103.9155 
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 1545   0.0000       3.825755       104.1041 
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 1547   0.0000       3.830062       104.2213 
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 1552   0.0000       3.846512       104.6689 
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 1556   0.0000       3.855304       104.9081 
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 1566   0.0000       3.882879       105.6585 
 1567   0.0000       3.885387       105.7268 
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 1569   0.0000       3.889871       105.8488 
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 1596   0.0000       3.960400       107.7680 
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 1720   0.0000       4.242524       115.4449 
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 1722   0.0000       4.250922       115.6735 
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 1724   0.0000       4.257135       115.8425 
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 1737   0.0000       4.292682       116.8098 
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 1740   0.0000       4.299213       116.9875 
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 1743   0.0000       4.310134       117.2847 
 1744   0.0000       4.311068       117.3101 
 1745   0.0000       4.314794       117.4115 
 1746   0.0000       4.317311       117.4800 
 1747   0.0000       4.324053       117.6635 
 1748   0.0000       4.327901       117.7682 
 1749   0.0000       4.328939       117.7964 
 1750   0.0000       4.336382       117.9989 
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 1752   0.0000       4.343178       118.1839 
 1753   0.0000       4.346703       118.2798 
 1754   0.0000       4.348051       118.3165 
 1755   0.0000       4.353715       118.4706 
 1756   0.0000       4.357821       118.5823 
 1757   0.0000       4.362079       118.6982 
 1758   0.0000       4.367724       118.8518 
 1759   0.0000       4.369332       118.8956 
 1760   0.0000       4.381826       119.2355 
 1761   0.0000       4.385844       119.3449 
 1762   0.0000       4.389133       119.4344 
 1763   0.0000       4.397152       119.6526 
 1764   0.0000       4.398670       119.6939 
 1765   0.0000       4.405716       119.8856 
 1766   0.0000       4.408409       119.9589 
 1767   0.0000       4.413977       120.1104 
 1768   0.0000       4.418453       120.2322 
 1769   0.0000       4.426936       120.4631 
 1770   0.0000       4.430188       120.5515 
 1771   0.0000       4.430948       120.5722 
 1772   0.0000       4.433535       120.6426 
 1773   0.0000       4.439919       120.8163 
 1774   0.0000       4.446934       121.0072 
 1775   0.0000       4.447328       121.0180 
 1776   0.0000       4.458460       121.3209 
 1777   0.0000       4.465680       121.5173 
 1778   0.0000       4.467406       121.5643 
 1779   0.0000       4.471047       121.6634 
 1780   0.0000       4.482530       121.9758 
 1781   0.0000       4.486266       122.0775 
 1782   0.0000       4.497222       122.3756 
 1783   0.0000       4.498790       122.4183 
 1784   0.0000       4.505771       122.6083 
 1785   0.0000       4.507703       122.6608 
 1786   0.0000       4.518107       122.9439 
 1787   0.0000       4.520880       123.0194 
 1788   0.0000       4.525096       123.1341 
 1789   0.0000       4.525941       123.1571 
 1790   0.0000       4.533467       123.3619 
 1791   0.0000       4.534750       123.3968 
 1792   0.0000       4.540543       123.5545 
 1793   0.0000       4.547900       123.7546 
 1794   0.0000       4.554618       123.9375 
 1795   0.0000       4.559359       124.0665 
 1796   0.0000       4.573424       124.4492 
 1797   0.0000       4.574097       124.4675 
 1798   0.0000       4.579277       124.6085 
 1799   0.0000       4.592599       124.9710 
 1800   0.0000       4.594404       125.0201 
 1801   0.0000       4.600775       125.1934 
 1802   0.0000       4.606892       125.3599 
 1803   0.0000       4.613627       125.5432 
 1804   0.0000       4.617112       125.6380 
 1805   0.0000       4.619876       125.7132 
 1806   0.0000       4.626371       125.8900 
 1807   0.0000       4.635669       126.1430 
 1808   0.0000       4.641303       126.2963 
 1809   0.0000       4.646629       126.4412 
 1810   0.0000       4.656037       126.6972 
 1811   0.0000       4.660986       126.8319 
 1812   0.0000       4.664063       126.9156 
 1813   0.0000       4.665943       126.9668 
 1814   0.0000       4.673682       127.1774 
 1815   0.0000       4.677654       127.2854 
 1816   0.0000       4.678768       127.3157 
 1817   0.0000       4.681830       127.3991 
 1818   0.0000       4.686280       127.5202 
 1819   0.0000       4.687265       127.5470 
 1820   0.0000       4.693522       127.7172 
 1821   0.0000       4.697387       127.8224 
 1822   0.0000       4.700834       127.9162 
 1823   0.0000       4.705249       128.0363 
 1824   0.0000       4.709628       128.1555 
 1825   0.0000       4.710515       128.1796 
 1826   0.0000       4.716744       128.3491 
 1827   0.0000       4.718460       128.3958 
 1828   0.0000       4.719953       128.4364 
 1829   0.0000       4.720259       128.4448 
 1830   0.0000       4.723789       128.5408 
 1831   0.0000       4.729127       128.6861 
 1832   0.0000       4.731979       128.7637 
 1833   0.0000       4.734668       128.8369 
 1834   0.0000       4.738156       128.9318 
 1835   0.0000       4.742765       129.0572 
 1836   0.0000       4.745663       129.1360 
 1837   0.0000       4.749505       129.2406 
 1838   0.0000       4.751082       129.2835 
 1839   0.0000       4.754416       129.3742 
 1840   0.0000       4.755229       129.3963 
 1841   0.0000       4.758345       129.4812 
 1842   0.0000       4.760266       129.5334 
 1843   0.0000       4.764625       129.6520 
 1844   0.0000       4.765435       129.6741 
 1845   0.0000       4.769107       129.7740 
 1846   0.0000       4.771940       129.8511 
 1847   0.0000       4.774577       129.9229 
 1848   0.0000       4.781600       130.1139 
 1849   0.0000       4.783942       130.1777 
 1850   0.0000       4.787528       130.2753 
 1851   0.0000       4.790083       130.3448 
 1852   0.0000       4.794176       130.4562 
 1853   0.0000       4.795818       130.5008 
 1854   0.0000       4.798856       130.5835 
 1855   0.0000       4.799955       130.6134 
 1856   0.0000       4.803826       130.7187 
 1857   0.0000       4.805270       130.7581 
 1858   0.0000       4.806772       130.7989 
 1859   0.0000       4.810718       130.9063 
 1860   0.0000       4.814699       131.0146 
 1861   0.0000       4.815503       131.0365 
 1862   0.0000       4.818292       131.1124 
 1863   0.0000       4.821065       131.1878 
 1864   0.0000       4.824306       131.2760 
 1865   0.0000       4.825581       131.3107 
 1866   0.0000       4.829548       131.4187 
 1867   0.0000       4.830553       131.4460 
 1868   0.0000       4.832083       131.4877 
 1869   0.0000       4.837981       131.6482 
 1870   0.0000       4.839260       131.6829 
 1871   0.0000       4.845508       131.8530 
 1872   0.0000       4.848194       131.9261 
 1873   0.0000       4.848728       131.9406 
 1874   0.0000       4.854020       132.0846 
 1875   0.0000       4.858479       132.2059 
 1876   0.0000       4.859305       132.2284 
 1877   0.0000       4.861025       132.2752 
 1878   0.0000       4.864009       132.3564 
 1879   0.0000       4.865860       132.4068 
 1880   0.0000       4.871455       132.5590 
 1881   0.0000       4.874437       132.6402 
 1882   0.0000       4.879898       132.7888 
 1883   0.0000       4.886167       132.9594 
 1884   0.0000       4.886459       132.9673 
 1885   0.0000       4.891008       133.0911 
 1886   0.0000       4.896295       133.2350 
 1887   0.0000       4.901714       133.3824 
 1888   0.0000       4.904296       133.4527 
 1889   0.0000       4.905317       133.4805 
 1890   0.0000       4.908932       133.5788 
 1891   0.0000       4.912940       133.6879 
 1892   0.0000       4.915367       133.7539 
 1893   0.0000       4.917264       133.8056 
 1894   0.0000       4.921056       133.9088 
 1895   0.0000       4.922275       133.9419 
 1896   0.0000       4.927909       134.0952 
 1897   0.0000       4.930266       134.1594 
 1898   0.0000       4.934145       134.2649 
 1899   0.0000       4.935888       134.3123 
 1900   0.0000       4.940471       134.4370 
 1901   0.0000       4.943275       134.5134 
 1902   0.0000       4.945341       134.5696 
 1903   0.0000       4.948576       134.6576 
 1904   0.0000       4.949930       134.6944 
 1905   0.0000       4.955138       134.8362 
 1906   0.0000       4.956919       134.8846 
 1907   0.0000       4.961722       135.0153 
 1908   0.0000       4.965712       135.1239 
 1909   0.0000       4.968642       135.2036 
 1910   0.0000       4.969828       135.2359 
 1911   0.0000       4.976001       135.4039 
 1912   0.0000       4.977760       135.4517 
 1913   0.0000       4.981930       135.5652 
 1914   0.0000       4.986617       135.6927 
 1915   0.0000       4.988153       135.7345 
 1916   0.0000       4.993816       135.8886 
 1917   0.0000       4.998791       136.0240 
 1918   0.0000       5.000941       136.0825 
 1919   0.0000       5.001904       136.1087 
 1920   0.0000       5.005263       136.2001 
 1921   0.0000       5.010998       136.3562 
 1922   0.0000       5.013795       136.4323 
 1923   0.0000       5.019406       136.5850 
 1924   0.0000       5.024707       136.7292 
 1925   0.0000       5.026363       136.7743 
 1926   0.0000       5.029284       136.8538 
 1927   0.0000       5.032653       136.9455 
 1928   0.0000       5.038384       137.1014 
 1929   0.0000       5.044482       137.2673 
 1930   0.0000       5.046661       137.3266 
 1931   0.0000       5.049400       137.4012 
 1932   0.0000       5.054650       137.5440 
 1933   0.0000       5.058863       137.6587 
 1934   0.0000       5.063534       137.7858 
 1935   0.0000       5.068416       137.9186 
 1936   0.0000       5.070283       137.9694 
 1937   0.0000       5.073717       138.0629 
 1938   0.0000       5.075304       138.1060 
 1939   0.0000       5.076587       138.1409 
 1940   0.0000       5.083172       138.3201 
 1941   0.0000       5.084887       138.3668 
 1942   0.0000       5.090575       138.5216 
 1943   0.0000       5.094647       138.6324 
 1944   0.0000       5.097538       138.7111 
 1945   0.0000       5.099776       138.7720 
 1946   0.0000       5.102659       138.8504 
 1947   0.0000       5.105341       138.9234 
 1948   0.0000       5.109767       139.0438 
 1949   0.0000       5.116711       139.2328 
 1950   0.0000       5.120207       139.3279 
 1951   0.0000       5.127285       139.5205 
 1952   0.0000       5.131608       139.6382 
 1953   0.0000       5.133621       139.6929 
 1954   0.0000       5.140921       139.8916 
 1955   0.0000       5.143317       139.9568 
 1956   0.0000       5.155828       140.2972 
 1957   0.0000       5.157772       140.3501 
 1958   0.0000       5.172322       140.7460 
 1959   0.0000       5.173800       140.7863 
 1960   0.0000       5.180066       140.9568 
 1961   0.0000       5.186061       141.1199 
 1962   0.0000       5.189448       141.2120 
 1963   0.0000       5.194652       141.3537 
 1964   0.0000       5.202150       141.5577 
 1965   0.0000       5.215493       141.9208 
 1966   0.0000       5.218883       142.0130 
 1967   0.0000       5.224924       142.1774 
 1968   0.0000       5.227870       142.2576 
 1969   0.0000       5.231675       142.3611 
 1970   0.0000       5.233530       142.4116 
 1971   0.0000       5.241165       142.6194 
 1972   0.0000       5.244035       142.6974 
 1973   0.0000       5.252170       142.9188 
 1974   0.0000       5.256609       143.0396 
 1975   0.0000       5.262256       143.1933 
 1976   0.0000       5.276833       143.5899 
 1977   0.0000       5.280207       143.6818 
 1978   0.0000       5.285839       143.8350 
 1979   0.0000       5.287667       143.8847 
 1980   0.0000       5.299082       144.1954 
 1981   0.0000       5.300154       144.2245 
 1982   0.0000       5.309703       144.4844 
 1983   0.0000       5.321717       144.8113 
 1984   0.0000       5.325048       144.9019 
 1985   0.0000       5.333569       145.1338 
 1986   0.0000       5.340672       145.3271 
 1987   0.0000       5.346890       145.4963 
 1988   0.0000       5.362412       145.9186 
 1989   0.0000       5.368135       146.0744 
 1990   0.0000       5.374200       146.2394 
 1991   0.0000       5.383589       146.4949 
 1992   0.0000       5.401247       146.9754 
 1993   0.0000       5.405486       147.0908 
 1994   0.0000       5.409270       147.1937 
 1995   0.0000       5.422441       147.5521 
 1996   0.0000       5.429830       147.7532 
 1997   0.0000       5.430977       147.7844 
 1998   0.0000       5.442248       148.0911 
 1999   0.0000       5.445449       148.1782 
 2000   0.0000       5.451489       148.3425 
 2001   0.0000       5.463468       148.6685 
 2002   0.0000       5.467223       148.7707 
 2003   0.0000       5.469245       148.8257 
 2004   0.0000       5.488370       149.3462 
 2005   0.0000       5.495222       149.5326 
 2006   0.0000       5.499863       149.6589 
 2007   0.0000       5.508041       149.8814 
 2008   0.0000       5.524345       150.3251 
 2009   0.0000       5.529441       150.4637 
 2010   0.0000       5.538060       150.6983 
 2011   0.0000       5.551252       151.0572 
 2012   0.0000       5.559574       151.2837 
 2013   0.0000       5.577606       151.7744 
 2014   0.0000       5.588288       152.0651 
 2015   0.0000       5.599002       152.3566 
 2016   0.0000       5.611179       152.6879 
 2017   0.0000       5.617499       152.8599 
 2018   0.0000       5.628126       153.1491 
 2019   0.0000       5.640128       153.4757 
 2020   0.0000       5.663508       154.1119 
 2021   0.0000       5.665876       154.1763 
 2022   0.0000       5.678079       154.5084 
 2023   0.0000       5.697609       155.0398 
 2024   0.0000       5.704461       155.2263 
 2025   0.0000       5.713638       155.4760 
 2026   0.0000       5.715468       155.5258 
 2027   0.0000       5.718942       155.6203 
 2028   0.0000       5.731343       155.9578 
 2029   0.0000       5.737727       156.1315 
 2030   0.0000       5.742146       156.2517 
 2031   0.0000       5.746552       156.3716 
 2032   0.0000       5.750133       156.4691 
 2033   0.0000       5.757764       156.6767 
 2034   0.0000       5.761276       156.7723 
 2035   0.0000       5.762826       156.8145 
 2036   0.0000       5.770795       157.0313 
 2037   0.0000       5.775572       157.1613 
 2038   0.0000       5.790695       157.5728 
 2039   0.0000       5.792445       157.6204 
 2040   0.0000       5.795769       157.7109 
 2041   0.0000       5.816373       158.2716 
 2042   0.0000       5.831310       158.6780 
 2043   0.0000       5.835646       158.7960 
 2044   0.0000       5.842120       158.9722 
 2045   0.0000       5.848057       159.1337 
 2046   0.0000       5.873584       159.8284 
 2047   0.0000       5.907869       160.7613 
 2048   0.0000       5.914308       160.9365 
 2049   0.0000       5.927027       161.2826 
 2050   0.0000       5.931479       161.4038 
 2051   0.0000       5.947628       161.8432 
 2052   0.0000       5.948577       161.8690 
 2053   0.0000       5.958982       162.1521 
 2054   0.0000       5.970669       162.4702 
 2055   0.0000       5.975406       162.5991 
 2056   0.0000       5.979505       162.7106 
 2057   0.0000       5.982864       162.8020 
 2058   0.0000       5.991022       163.0240 
 2059   0.0000       5.999779       163.2623 
 2060   0.0000       6.005909       163.4291 
 2061   0.0000       6.013088       163.6244 
 2062   0.0000       6.014802       163.6711 
 2063   0.0000       6.016758       163.7243 
 2064   0.0000       6.024573       163.9370 
 2065   0.0000       6.027672       164.0213 
 2066   0.0000       6.037399       164.2860 
 2067   0.0000       6.049163       164.6061 
 2068   0.0000       6.053091       164.7130 
 2069   0.0000       6.053244       164.7171 
 2070   0.0000       6.060789       164.9225 
 2071   0.0000       6.066013       165.0646 
 2072   0.0000       6.067771       165.1125 
 2073   0.0000       6.072951       165.2534 
 2074   0.0000       6.076339       165.3456 
 2075   0.0000       6.078697       165.4098 
 2076   0.0000       6.081535       165.4870 
 2077   0.0000       6.086405       165.6195 
 2078   0.0000       6.089382       165.7005 
 2079   0.0000       6.092143       165.7756 
 2080   0.0000       6.096334       165.8897 
 2081   0.0000       6.100329       165.9984 
 2082   0.0000       6.103189       166.0762 
 2083   0.0000       6.105292       166.1334 
 2084   0.0000       6.106716       166.1722 
 2085   0.0000       6.109304       166.2426 
 2086   0.0000       6.113531       166.3576 
 2087   0.0000       6.114396       166.3812 
 2088   0.0000       6.118456       166.4917 
 2089   0.0000       6.124852       166.6657 
 2090   0.0000       6.126932       166.7223 
 2091   0.0000       6.130697       166.8248 
 2092   0.0000       6.133234       166.8938 
 2093   0.0000       6.136099       166.9718 
 2094   0.0000       6.145121       167.2172 
 2095   0.0000       6.148984       167.3223 
 2096   0.0000       6.153280       167.4392 
 2097   0.0000       6.154083       167.4611 
 2098   0.0000       6.158372       167.5778 
 2099   0.0000       6.168316       167.8484 
 2100   0.0000       6.171443       167.9335 
 2101   0.0000       6.176617       168.0743 
 2102   0.0000       6.181729       168.2134 
 2103   0.0000       6.195588       168.5905 
 2104   0.0000       6.202032       168.7659 
 2105   0.0000       6.206148       168.8779 
 2106   0.0000       6.212522       169.0513 
 2107   0.0000       6.216103       169.1488 
 2108   0.0000       6.223291       169.3444 
 2109   0.0000       6.228929       169.4978 
 2110   0.0000       6.239539       169.7865 
 2111   0.0000       6.242589       169.8695 
 2112   0.0000       6.245966       169.9614 
 2113   0.0000       6.260421       170.3547 
 2114   0.0000       6.264770       170.4731 
 2115   0.0000       6.274075       170.7263 
 2116   0.0000       6.277849       170.8290 
 2117   0.0000       6.282672       170.9602 
 2118   0.0000       6.291456       171.1992 
 2119   0.0000       6.304296       171.5486 
 2120   0.0000       6.309334       171.6857 
 2121   0.0000       6.312185       171.7633 
 2122   0.0000       6.315900       171.8644 
 2123   0.0000       6.317775       171.9154 
 2124   0.0000       6.336856       172.4346 
 2125   0.0000       6.341618       172.5642 
 2126   0.0000       6.344067       172.6308 
 2127   0.0000       6.344387       172.6395 
 2128   0.0000       6.346575       172.6991 
 2129   0.0000       6.357143       172.9867 
 2130   0.0000       6.359890       173.0614 
 2131   0.0000       6.366785       173.2490 
 2132   0.0000       6.374359       173.4551 
 2133   0.0000       6.376806       173.5217 
 2134   0.0000       6.396757       174.0646 
 2135   0.0000       6.405840       174.3118 
 2136   0.0000       6.420510       174.7110 
 2137   0.0000       6.422115       174.7546 
 2138   0.0000       6.422803       174.7733 
 2139   0.0000       6.431332       175.0055 
 2140   0.0000       6.439541       175.2288 
 2141   0.0000       6.442922       175.3208 
 2142   0.0000       6.453007       175.5952 
 2143   0.0000       6.458005       175.7313 
 2144   0.0000       6.471297       176.0929 
 2145   0.0000       6.486065       176.4948 
 2146   0.0000       6.487327       176.5291 
 2147   0.0000       6.495322       176.7467 
 2148   0.0000       6.510102       177.1489 
 2149   0.0000       6.511750       177.1937 
 2150   0.0000       6.514147       177.2589 
 2151   0.0000       6.520051       177.4196 
 2152   0.0000       6.533456       177.7844 
 2153   0.0000       6.534434       177.8110 
 2154   0.0000       6.539032       177.9361 
 2155   0.0000       6.542291       178.0248 
 2156   0.0000       6.555137       178.3743 
 2157   0.0000       6.555735       178.3906 
 2158   0.0000       6.562175       178.5659 
 2159   0.0000       6.564947       178.6413 
 2160   0.0000       6.568398       178.7352 
 2161   0.0000       6.570430       178.7905 
 2162   0.0000       6.572340       178.8425 
 2163   0.0000       6.572759       178.8539 
 2164   0.0000       6.577085       178.9716 
 2165   0.0000       6.587002       179.2414 
 2166   0.0000       6.597168       179.5181 
 2167   0.0000       6.598904       179.5653 
 2168   0.0000       6.600510       179.6090 
 2169   0.0000       6.604183       179.7090 
 2170   0.0000       6.605716       179.7507 
 2171   0.0000       6.606040       179.7595 
 2172   0.0000       6.606696       179.7773 
 2173   0.0000       6.613116       179.9520 
 2174   0.0000       6.613438       179.9608 
 2175   0.0000       6.615292       180.0113 
 2176   0.0000       6.616153       180.0347 
 2177   0.0000       6.619299       180.1203 
 2178   0.0000       6.620070       180.1413 
 2179   0.0000       6.622089       180.1962 
 2180   0.0000       6.622737       180.2138 
 2181   0.0000       6.623338       180.2302 
 2182   0.0000       6.626135       180.3063 
 2183   0.0000       6.629200       180.3897 
 2184   0.0000       6.630178       180.4163 
 2185   0.0000       6.630870       180.4351 
 2186   0.0000       6.634199       180.5257 
 2187   0.0000       6.637209       180.6076 
 2188   0.0000       6.639687       180.6751 
 2189   0.0000       6.641417       180.7222 
 2190   0.0000       6.643380       180.7756 
 2191   0.0000       6.644434       180.8042 
 2192   0.0000       6.646877       180.8707 
 2193   0.0000       6.648641       180.9187 
 2194   0.0000       6.650947       180.9815 
 2195   0.0000       6.651967       181.0092 
 2196   0.0000       6.653647       181.0549 
 2197   0.0000       6.654831       181.0872 
 2198   0.0000       6.657943       181.1718 
 2199   0.0000       6.660934       181.2532 
 2200   0.0000       6.662851       181.3054 
 2201   0.0000       6.664044       181.3378 
 2202   0.0000       6.666286       181.3989 
 2203   0.0000       6.668468       181.4583 
 2204   0.0000       6.670371       181.5100 
 2205   0.0000       6.674182       181.6137 
 2206   0.0000       6.677199       181.6958 
 2207   0.0000       6.678460       181.7301 
 2208   0.0000       6.681694       181.8181 
 2209   0.0000       6.683251       181.8605 
 2210   0.0000       6.686259       181.9423 
 2211   0.0000       6.686615       181.9520 
 2212   0.0000       6.689946       182.0427 
 2213   0.0000       6.693652       182.1435 
 2214   0.0000       6.695395       182.1910 
 2215   0.0000       6.697506       182.2484 
 2216   0.0000       6.697992       182.2616 
 2217   0.0000       6.701673       182.3618 
 2218   0.0000       6.702698       182.3897 
 2219   0.0000       6.703984       182.4247 
 2220   0.0000       6.705478       182.4653 
 2221   0.0000       6.707234       182.5131 
 2222   0.0000       6.710013       182.5887 
 2223   0.0000       6.711642       182.6331 
 2224   0.0000       6.711849       182.6387 
 2225   0.0000       6.713722       182.6897 
 2226   0.0000       6.717653       182.7966 
 2227   0.0000       6.719204       182.8388 
 2228   0.0000       6.722305       182.9232 
 2229   0.0000       6.724373       182.9795 
 2230   0.0000       6.725108       182.9995 
 2231   0.0000       6.728505       183.0919 
 2232   0.0000       6.729730       183.1253 
 2233   0.0000       6.731664       183.1779 
 2234   0.0000       6.733970       183.2406 
 2235   0.0000       6.737454       183.3354 
 2236   0.0000       6.739331       183.3865 
 2237   0.0000       6.740458       183.4172 
 2238   0.0000       6.742221       183.4652 
 2239   0.0000       6.742649       183.4768 
 2240   0.0000       6.749816       183.6718 
 2241   0.0000       6.752770       183.7522 
 2242   0.0000       6.756840       183.8630 
 2243   0.0000       6.761185       183.9812 
 2244   0.0000       6.762930       184.0287 
 2245   0.0000       6.764961       184.0840 
 2246   0.0000       6.766526       184.1265 
 2247   0.0000       6.768975       184.1932 
 2248   0.0000       6.771259       184.2553 
 2249   0.0000       6.773819       184.3250 
 2250   0.0000       6.776315       184.3929 
 2251   0.0000       6.777250       184.4183 
 2252   0.0000       6.777659       184.4295 
 2253   0.0000       6.778286       184.4465 
 2254   0.0000       6.781267       184.5277 
 2255   0.0000       6.784064       184.6038 
 2256   0.0000       6.788139       184.7147 
 2257   0.0000       6.789733       184.7580 
 2258   0.0000       6.791576       184.8082 
 2259   0.0000       6.793595       184.8631 
 2260   0.0000       6.796233       184.9349 
 2261   0.0000       6.797716       184.9753 
 2262   0.0000       6.799943       185.0359 
 2263   0.0000       6.803926       185.1442 
 2264   0.0000       6.805362       185.1833 
 2265   0.0000       6.811698       185.3557 
 2266   0.0000       6.813049       185.3925 
 2267   0.0000       6.814603       185.4348 
 2268   0.0000       6.815531       185.4600 
 2269   0.0000       6.817997       185.5271 
 2270   0.0000       6.820209       185.5873 
 2271   0.0000       6.821698       185.6278 
 2272   0.0000       6.823392       185.6739 
 2273   0.0000       6.827408       185.7832 
 2274   0.0000       6.829004       185.8266 
 2275   0.0000       6.834865       185.9861 
 2276   0.0000       6.837585       186.0601 
 2277   0.0000       6.838637       186.0888 
 2278   0.0000       6.840215       186.1317 
 2279   0.0000       6.844390       186.2453 
 2280   0.0000       6.845447       186.2741 
 2281   0.0000       6.848732       186.3635 
 2282   0.0000       6.851002       186.4252 
 2283   0.0000       6.855000       186.5340 
 2284   0.0000       6.855357       186.5437 
 2285   0.0000       6.859409       186.6540 
 2286   0.0000       6.860597       186.6863 
 2287   0.0000       6.861867       186.7209 
 2288   0.0000       6.865601       186.8225 
 2289   0.0000       6.868400       186.8987 
 2290   0.0000       6.871340       186.9787 
 2291   0.0000       6.875488       187.0916 
 2292   0.0000       6.876725       187.1252 
 2293   0.0000       6.877515       187.1467 
 2294   0.0000       6.884334       187.3323 
 2295   0.0000       6.886618       187.3944 
 2296   0.0000       6.887492       187.4182 
 2297   0.0000       6.889654       187.4770 
 2298   0.0000       6.894971       187.6217 
 2299   0.0000       6.896136       187.6534 
 2300   0.0000       6.897476       187.6899 
 2301   0.0000       6.900947       187.7843 
 2302   0.0000       6.907134       187.9527 
 2303   0.0000       6.909115       188.0066 
 2304   0.0000       6.910870       188.0543 
 2305   0.0000       6.914794       188.1611 
 2306   0.0000       6.921506       188.3438 
 2307   0.0000       6.922212       188.3630 
 2308   0.0000       6.923911       188.4092 
 2309   0.0000       6.927020       188.4938 
 2310   0.0000       6.929052       188.5491 
 2311   0.0000       6.930226       188.5810 
 2312   0.0000       6.932797       188.6510 
 2313   0.0000       6.940474       188.8599 
 2314   0.0000       6.944011       188.9561 
 2315   0.0000       6.945723       189.0027 
 2316   0.0000       6.950879       189.1430 
 2317   0.0000       6.954666       189.2461 
 2318   0.0000       6.955280       189.2628 
 2319   0.0000       6.961458       189.4309 
 2320   0.0000       6.966352       189.5641 
 2321   0.0000       6.972150       189.7219 
 2322   0.0000       6.975683       189.8180 
 2323   0.0000       6.982270       189.9972 
 2324   0.0000       6.990157       190.2119 
 2325   0.0000       6.992858       190.2853 
 2326   0.0000       6.996862       190.3943 
 2327   0.0000       6.997772       190.4191 
 2328   0.0000       7.000694       190.4986 
 2329   0.0000       7.004299       190.5967 
 2330   0.0000       7.013675       190.8518 
 2331   0.0000       7.014978       190.8873 
 2332   0.0000       7.020340       191.0332 
 2333   0.0000       7.030097       191.2987 
 2334   0.0000       7.038119       191.5170 
 2335   0.0000       7.044961       191.7031 
 2336   0.0000       7.048051       191.7872 
 2337   0.0000       7.062248       192.1735 
 2338   0.0000       7.068890       192.3543 
 2339   0.0000       7.077336       192.5841 
 2340   0.0000       7.091130       192.9595 
 2341   0.0000       7.096954       193.1179 
 2342   0.0000       7.097934       193.1446 
 2343   0.0000       7.117079       193.6656 
 2344   0.0000       7.120532       193.7595 
 2345   0.0000       7.128248       193.9695 
 2346   0.0000       7.142969       194.3701 
 2347   0.0000       7.149635       194.5515 
 2348   0.0000       7.160924       194.8586 
 2349   0.0000       7.164366       194.9523 
 2350   0.0000       7.169126       195.0818 
 2351   0.0000       7.181310       195.4134 
 2352   0.0000       7.195880       195.8098 
 2353   0.0000       7.197902       195.8649 
 2354   0.0000       7.201728       195.9690 
 2355   0.0000       7.207740       196.1326 
 2356   0.0000       7.219475       196.4519 
 2357   0.0000       7.222452       196.5329 
 2358   0.0000       7.235735       196.8944 
 2359   0.0000       7.239745       197.0035 
 2360   0.0000       7.248881       197.2521 
 2361   0.0000       7.254156       197.3956 
 2362   0.0000       7.258855       197.5235 
 2363   0.0000       7.265587       197.7067 
 2364   0.0000       7.272147       197.8852 
 2365   0.0000       7.273929       197.9337 
 2366   0.0000       7.274663       197.9537 
 2367   0.0000       7.277539       198.0319 
 2368   0.0000       7.284844       198.2307 
 2369   0.0000       7.292684       198.4440 
 2370   0.0000       7.301006       198.6705 
 2371   0.0000       7.307733       198.8535 
 2372   0.0000       7.318947       199.1587 
 2373   0.0000       7.331876       199.5105 
 2374   0.0000       7.337002       199.6500 
 2375   0.0000       7.338624       199.6941 
 2376   0.0000       7.343367       199.8232 
 2377   0.0000       7.348616       199.9660 
 2378   0.0000       7.356090       200.1694 
 2379   0.0000       7.360119       200.2790 
 2380   0.0000       7.362686       200.3489 
 2381   0.0000       7.364421       200.3961 
 2382   0.0000       7.373574       200.6452 
 2383   0.0000       7.376267       200.7184 
 2384   0.0000       7.378391       200.7762 
 2385   0.0000       7.384277       200.9364 
 2386   0.0000       7.388140       201.0415 
 2387   0.0000       7.391831       201.1419 
 2388   0.0000       7.395725       201.2479 
 2389   0.0000       7.400129       201.3677 
 2390   0.0000       7.406141       201.5313 
 2391   0.0000       7.407272       201.5621 
 2392   0.0000       7.414514       201.7592 
 2393   0.0000       7.417281       201.8345 
 2394   0.0000       7.421886       201.9598 
 2395   0.0000       7.429532       202.1679 
 2396   0.0000       7.431169       202.2124 
 2397   0.0000       7.440634       202.4699 
 2398   0.0000       7.445148       202.5928 
 2399   0.0000       7.454971       202.8601 
 2400   0.0000       7.458144       202.9464 
 2401   0.0000       7.462864       203.0749 
 2402   0.0000       7.468085       203.2169 
 2403   0.0000       7.472185       203.3285 
 2404   0.0000       7.474344       203.3872 
 2405   0.0000       7.484359       203.6598 
 2406   0.0000       7.493830       203.9175 
 2407   0.0000       7.495827       203.9718 
 2408   0.0000       7.507413       204.2871 
 2409   0.0000       7.511571       204.4002 
 2410   0.0000       7.516362       204.5306 
 2411   0.0000       7.520191       204.6348 
 2412   0.0000       7.530974       204.9282 
 2413   0.0000       7.536673       205.0833 
 2414   0.0000       7.546983       205.3638 
 2415   0.0000       7.547943       205.3900 
 2416   0.0000       7.557680       205.6549 
 2417   0.0000       7.575356       206.1359 
 2418   0.0000       7.588428       206.4916 
 2419   0.0000       7.602106       206.8638 
 2420   0.0000       7.627935       207.5667 
 2421   0.0000       7.653717       208.2682 
 2422   0.0000       7.693562       209.3525 
 2423   0.0000       7.721307       210.1075 
 2424   0.0000       7.975479       217.0238 
 2425   0.0000       8.036498       218.6842 
 2426   0.0000       8.062792       219.3997 
 2427   0.0000       8.074535       219.7193 
 2428   0.0000       8.117432       220.8866 
 2429   0.0000       8.130318       221.2372 
 2430   0.0000       8.132633       221.3002 
 2431   0.0000       8.155360       221.9186 
 2432   0.0000       8.161817       222.0943 
 2433   0.0000       8.167339       222.2446 
 2434   0.0000       8.173747       222.4190 
 2435   0.0000       8.186275       222.7599 
 2436   0.0000       8.194193       222.9753 
 2437   0.0000       8.204427       223.2538 
 2438   0.0000       8.209758       223.3989 
 2439   0.0000       8.211256       223.4396 
 2440   0.0000       8.213133       223.4907 
 2441   0.0000       8.216387       223.5793 
 2442   0.0000       8.217769       223.6169 
 2443   0.0000       8.238788       224.1888 
 2444   0.0000       8.258164       224.7161 
 2445   0.0000       8.265279       224.9097 
 2446   0.0000       8.318474       226.3572 
 2447   0.0000       8.329938       226.6691 
 2448   0.0000       8.344951       227.0777 
 2449   0.0000       8.355943       227.3768 
 2450   0.0000       8.356577       227.3940 
 2451   0.0000       8.375652       227.9131 
 2452   0.0000       8.449671       229.9272 
 2453   0.0000       8.502547       231.3661 
 2454   0.0000      12.505731       340.2982 
 2455   0.0000      12.927697       351.7805 
 2456   0.0000      13.105976       356.6317 
 2457   0.0000      13.176072       358.5391 
 2458   0.0000      13.224324       359.8522 
 2459   0.0000      13.232999       360.0882 
 2460   0.0000      13.454591       366.1180 
 2461   0.0000      13.497510       367.2859 
 2462   0.0000      13.503525       367.4496 
 2463   0.0000      13.573976       369.3667 
 2464   0.0000      13.595526       369.9531 
 2465   0.0000      13.617275       370.5449 
 2466   0.0000      13.664749       371.8367 
 2467   0.0000      13.755989       374.3195 
 2468   0.0000      13.777359       374.9010 
 2469   0.0000      13.874568       377.5462 
 2470   0.0000      13.954001       379.7077 
 2471   0.0000      13.984118       380.5272 
 2472   0.0000      14.040057       382.0494 
 2473   0.0000      14.064715       382.7204 
 2474   0.0000      14.219169       386.9233 
 2475   0.0000      14.250561       387.7775 
 2476   0.0000      14.295194       388.9920 
 2477   0.0000      14.327258       389.8645 
 2478   0.0000      14.361164       390.7871 
 2479   0.0000      14.470601       393.7651 
 2480   0.0000      14.553224       396.0134 
 2481   0.0000      14.755054       401.5054 
 2482   0.0000      14.850835       404.1118 
 2483   0.0000      15.339130       417.3990 
 2484   0.0000      15.760717       428.8709 
 2485   0.0000      16.104267       438.2194 
 2486   0.0000      16.582932       451.2445 
 2487   0.0000      17.332899       471.6522 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.476007
   1 H :    0.189595
   2 H :    0.227491
   3 C :    0.125276
   4 H :    0.094073
   5 H :    0.221026
   6 C :   -0.434270
   7 H :    0.102497
   8 H :    0.144330
   9 C :   -0.023964
  10 H :    0.204277
  11 H :    0.223370
  12 O :   -0.668917
  13 H :    0.301195
  14 O :   -0.451411
  15 H :    0.218317
  16 O :   -0.593726
  17 H :    0.281012
  18 H :    0.276760
  19 O :   -0.389546
  20 H :    0.213036
  21 H :    0.206067
  22 O :   -0.564227
  23 H :    0.208302
  24 H :    0.303089
  25 O :   -0.492964
  26 H :    0.269164
  27 H :    0.205974
  28 O :   -0.523900
  29 H :    0.210619
  30 H :    0.254170
  31 O :   -0.609527
  32 H :    0.270108
  33 H :    0.345272
  34 O :   -0.542388
  35 H :    0.299952
  36 H :    0.265135
  37 O :   -0.557982
  38 H :    0.337353
  39 H :    0.226005
  40 O :   -0.500973
  41 H :    0.283970
  42 H :    0.247751
  43 O :   -0.623498
  44 H :    0.276415
  45 H :    0.291922
  46 O :   -0.570935
  47 H :    0.292362
  48 H :    0.287851
  49 O :   -0.645318
  50 H :    0.312861
  51 H :    0.330072
  52 O :   -0.575096
  53 H :    0.247364
  54 H :    0.339192
  55 O :   -0.596749
  56 H :    0.243127
  57 H :    0.326577
  58 O :   -0.545822
  59 H :    0.334675
  60 H :    0.276718
  61 O :   -0.498611
  62 H :    0.261492
  63 H :    0.227889
  64 O :   -0.610505
  65 H :    0.282347
  66 H :    0.331089
  67 O :   -0.585372
  68 H :    0.282912
  69 H :    0.296446
  70 O :   -0.535244
  71 H :    0.256632
  72 H :    0.330003
  73 O :   -0.631272
  74 H :    0.330697
  75 H :    0.344058
  76 O :   -0.563523
  77 H :    0.285820
  78 H :    0.280360
  79 O :   -0.604830
  80 H :    0.320226
  81 H :    0.262173
  82 O :   -0.626916
  83 H :    0.264757
  84 H :    0.357162
  85 O :   -0.487271
  86 H :    0.276778
  87 H :    0.185599
  88 O :   -0.541415
  89 H :    0.293305
  90 H :    0.283399
  91 O :   -0.674582
  92 H :    0.287503
  93 H :    0.355612
  94 O :   -0.543899
  95 H :    0.269195
  96 H :    0.292366
  97 O :   -0.565616
  98 H :    0.295214
  99 H :    0.288919
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.669415
   1 H :    0.162830
   2 H :    0.145715
   3 C :   -0.445134
   4 H :    0.162746
   5 H :    0.185488
   6 C :   -0.378225
   7 H :    0.221097
   8 H :    0.157502
   9 C :   -0.593683
  10 H :    0.150127
  11 H :    0.166419
  12 O :    0.280825
  13 H :   -0.072206
  14 O :    0.295756
  15 H :    0.004033
  16 O :    0.265295
  17 H :   -0.120180
  18 H :   -0.178636
  19 O :    0.283615
  20 H :   -0.137482
  21 H :   -0.092562
  22 O :    0.207980
  23 H :   -0.094202
  24 H :   -0.109979
  25 O :    0.272887
  26 H :   -0.127129
  27 H :   -0.148995
  28 O :    0.292766
  29 H :   -0.198980
  30 H :   -0.158966
  31 O :    0.186176
  32 H :   -0.113745
  33 H :   -0.064677
  34 O :    0.354649
  35 H :   -0.108097
  36 H :   -0.121925
  37 O :    0.164925
  38 H :   -0.036409
  39 H :   -0.140847
  40 O :    0.263709
  41 H :   -0.091860
  42 H :   -0.112685
  43 O :    0.167229
  44 H :   -0.116835
  45 H :   -0.123083
  46 O :    0.258594
  47 H :   -0.143705
  48 H :   -0.122668
  49 O :    0.106276
  50 H :   -0.063786
  51 H :   -0.066990
  52 O :    0.179975
  53 H :   -0.109795
  54 H :   -0.014976
  55 O :    0.256762
  56 H :   -0.129561
  57 H :   -0.155199
  58 O :    0.277812
  59 H :    0.011625
  60 H :   -0.121432
  61 O :    0.246661
  62 H :   -0.107943
  63 H :   -0.114603
  64 O :    0.172524
  65 H :   -0.109860
  66 H :   -0.079328
  67 O :    0.154026
  68 H :   -0.069958
  69 H :   -0.144384
  70 O :    0.257235
  71 H :   -0.124242
  72 H :   -0.030051
  73 O :    0.265639
  74 H :   -0.147461
  75 H :   -0.034441
  76 O :    0.177210
  77 H :   -0.022501
  78 H :   -0.161832
  79 O :    0.142638
  80 H :   -0.089726
  81 H :   -0.143638
  82 O :    0.204324
  83 H :   -0.164511
  84 H :   -0.101945
  85 O :    0.240744
  86 H :   -0.148512
  87 H :   -0.152209
  88 O :    0.287664
  89 H :   -0.096343
  90 H :   -0.112460
  91 O :    0.209495
  92 H :   -0.129388
  93 H :   -0.068811
  94 O :    0.243618
  95 H :   -0.093041
  96 H :   -0.167441
  97 O :    0.228546
  98 H :   -0.065774
  99 H :   -0.148686
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.572843  s :     2.572843
      pz      :     0.810608  p :     2.520977
      px      :     0.893928
      py      :     0.816441
      dz2     :     0.187555  d :     1.074833
      dxz     :     0.247368
      dyz     :     0.254202
      dx2y2   :     0.211603
      dxy     :     0.174104
      f0      :     0.079443  f :     0.500761
      f+1     :     0.073145
      f-1     :     0.074832
      f+2     :     0.098535
      f-2     :     0.072560
      f+3     :     0.050728
      f-3     :     0.051520
  1 H s       :     0.670507  s :     0.670507
      pz      :     0.047279  p :     0.140244
      px      :     0.056937
      py      :     0.036027
      dz2     :     0.004675  d :     0.026419
      dxz     :     0.007871
      dyz     :     0.003682
      dx2y2   :     0.004458
      dxy     :     0.005733
  2 H s       :     0.673139  s :     0.673139
      pz      :     0.045056  p :     0.152443
      px      :     0.043924
      py      :     0.063463
      dz2     :     0.003586  d :     0.028703
      dxz     :     0.003549
      dyz     :     0.007954
      dx2y2   :     0.006756
      dxy     :     0.006858
  3 C s       :     2.550446  s :     2.550446
      pz      :     0.871147  p :     2.602683
      px      :     0.866459
      py      :     0.865078
      dz2     :     0.136258  d :     0.904735
      dxz     :     0.236788
      dyz     :     0.194734
      dx2y2   :     0.168525
      dxy     :     0.168430
      f0      :     0.037513  f :     0.387270
      f+1     :     0.066038
      f-1     :     0.057035
      f+2     :     0.059713
      f-2     :     0.068492
      f+3     :     0.049283
      f-3     :     0.049196
  4 H s       :     0.636315  s :     0.636315
      pz      :     0.056673  p :     0.167356
      px      :     0.051318
      py      :     0.059365
      dz2     :     0.006438  d :     0.033584
      dxz     :     0.005753
      dyz     :     0.007701
      dx2y2   :     0.006778
      dxy     :     0.006913
  5 H s       :     0.632517  s :     0.632517
      pz      :     0.058434  p :     0.154328
      px      :     0.054937
      py      :     0.040957
      dz2     :     0.006329  d :     0.027668
      dxz     :     0.007150
      dyz     :     0.005472
      dx2y2   :     0.004571
      dxy     :     0.004145
  6 C s       :     2.577088  s :     2.577088
      pz      :     0.868328  p :     2.572864
      px      :     0.837144
      py      :     0.867392
      dz2     :     0.158454  d :     0.869282
      dxz     :     0.206593
      dyz     :     0.192146
      dx2y2   :     0.188877
      dxy     :     0.123211
      f0      :     0.043890  f :     0.358991
      f+1     :     0.058132
      f-1     :     0.058305
      f+2     :     0.055585
      f-2     :     0.069800
      f+3     :     0.040760
      f-3     :     0.032519
  7 H s       :     0.632460  s :     0.632460
      pz      :     0.034729  p :     0.123346
      px      :     0.054990
      py      :     0.033627
      dz2     :     0.003121  d :     0.023097
      dxz     :     0.006581
      dyz     :     0.002388
      dx2y2   :     0.005985
      dxy     :     0.005023
  8 H s       :     0.661918  s :     0.661918
      pz      :     0.046292  p :     0.151774
      px      :     0.041423
      py      :     0.064058
      dz2     :     0.004109  d :     0.028806
      dxz     :     0.002807
      dyz     :     0.008648
      dx2y2   :     0.006543
      dxy     :     0.006699
  9 C s       :     2.589137  s :     2.589137
      pz      :     0.834321  p :     2.529541
      px      :     0.900258
      py      :     0.794961
      dz2     :     0.184244  d :     1.009447
      dxz     :     0.223079
      dyz     :     0.259029
      dx2y2   :     0.215080
      dxy     :     0.128016
      f0      :     0.060836  f :     0.465558
      f+1     :     0.053735
      f-1     :     0.094817
      f+2     :     0.069979
      f-2     :     0.095659
      f+3     :     0.042598
      f-3     :     0.047935
 10 H s       :     0.675924  s :     0.675924
      pz      :     0.044350  p :     0.146068
      px      :     0.068522
      py      :     0.033195
      dz2     :     0.003986  d :     0.027882
      dxz     :     0.008381
      dyz     :     0.002984
      dx2y2   :     0.007405
      dxy     :     0.005126
 11 H s       :     0.660571  s :     0.660571
      pz      :     0.042785  p :     0.146130
      px      :     0.037714
      py      :     0.065631
      dz2     :     0.003468  d :     0.026880
      dxz     :     0.002982
      dyz     :     0.008305
      dx2y2   :     0.006289
      dxy     :     0.005836
 12 O s       :     3.136601  s :     3.136601
      pz      :     1.446791  p :     4.204039
      px      :     1.510363
      py      :     1.246885
      dz2     :     0.061636  d :     0.308898
      dxz     :     0.054787
      dyz     :     0.072985
      dx2y2   :     0.077299
      dxy     :     0.042191
      f0      :     0.008073  f :     0.069636
      f+1     :     0.004033
      f-1     :     0.016657
      f+2     :     0.014297
      f-2     :     0.013055
      f+3     :     0.007027
      f-3     :     0.006494
 13 H s       :     0.555510  s :     0.555510
      pz      :     0.120991  p :     0.422842
      px      :     0.101508
      py      :     0.200343
      dz2     :     0.013841  d :     0.093854
      dxz     :     0.007509
      dyz     :     0.027416
      dx2y2   :     0.020624
      dxy     :     0.024463
 14 O s       :     3.129143  s :     3.129143
      pz      :     1.357369  p :     4.194938
      px      :     1.397194
      py      :     1.440375
      dz2     :     0.065984  d :     0.307152
      dxz     :     0.072052
      dyz     :     0.063262
      dx2y2   :     0.051362
      dxy     :     0.054493
      f0      :     0.010430  f :     0.073011
      f+1     :     0.007479
      f-1     :     0.015034
      f+2     :     0.012157
      f-2     :     0.014332
      f+3     :     0.006574
      f-3     :     0.007006
 15 H s       :     0.570570  s :     0.570570
      pz      :     0.092829  p :     0.333949
      px      :     0.128298
      py      :     0.112823
      dz2     :     0.015452  d :     0.091447
      dxz     :     0.017993
      dyz     :     0.013635
      dx2y2   :     0.022744
      dxy     :     0.021624
 16 O s       :     3.177908  s :     3.177908
      pz      :     1.342359  p :     4.426196
      px      :     1.553345
      py      :     1.530492
      dz2     :     0.025361  d :     0.110901
      dxz     :     0.028530
      dyz     :     0.028078
      dx2y2   :     0.025149
      dxy     :     0.003782
      f0      :     0.001847  f :     0.019700
      f+1     :     0.002491
      f-1     :     0.005430
      f+2     :     0.003443
      f-2     :     0.003635
      f+3     :     0.000552
      f-3     :     0.002301
 17 H s       :     0.613546  s :     0.613546
      pz      :     0.146808  p :     0.411184
      px      :     0.157735
      py      :     0.106641
      dz2     :     0.023944  d :     0.095450
      dxz     :     0.022646
      dyz     :     0.018561
      dx2y2   :     0.015659
      dxy     :     0.014641
 18 H s       :     0.606981  s :     0.606981
      pz      :     0.212000  p :     0.469993
      px      :     0.106959
      py      :     0.151033
      dz2     :     0.028614  d :     0.101662
      dxz     :     0.024227
      dyz     :     0.027154
      dx2y2   :     0.011518
      dxy     :     0.010150
 19 O s       :     3.192090  s :     3.192090
      pz      :     1.526889  p :     4.416449
      px      :     1.466073
      py      :     1.423486
      dz2     :     0.012876  d :     0.086883
      dxz     :     0.022822
      dyz     :     0.014472
      dx2y2   :     0.027198
      dxy     :     0.009515
      f0      :     0.000624  f :     0.020964
      f+1     :     0.002533
      f-1     :     0.003816
      f+2     :     0.005371
      f-2     :     0.001001
      f+3     :     0.003508
      f-3     :     0.004111
 20 H s       :     0.630404  s :     0.630404
      pz      :     0.108653  p :     0.402781
      px      :     0.105470
      py      :     0.188659
      dz2     :     0.009565  d :     0.104296
      dxz     :     0.002769
      dyz     :     0.032135
      dx2y2   :     0.030042
      dxy     :     0.029786
 21 H s       :     0.619694  s :     0.619694
      pz      :     0.135911  p :     0.375097
      px      :     0.144953
      py      :     0.094233
      dz2     :     0.025236  d :     0.097772
      dxz     :     0.024392
      dyz     :     0.012397
      dx2y2   :     0.016696
      dxy     :     0.019051
 22 O s       :     3.207749  s :     3.207749
      pz      :     1.539422  p :     4.443646
      px      :     1.308210
      py      :     1.596014
      dz2     :     0.017556  d :     0.119737
      dxz     :     0.044496
      dyz     :     0.018331
      dx2y2   :     0.023210
      dxy     :     0.016145
      f0      :     0.001954  f :     0.020888
      f+1     :     0.003799
      f-1     :     0.001826
      f+2     :     0.003763
      f-2     :     0.004711
      f+3     :     0.001975
      f-3     :     0.002860
 23 H s       :     0.618993  s :     0.618993
      pz      :     0.111618  p :     0.375086
      px      :     0.147107
      py      :     0.116362
      dz2     :     0.011121  d :     0.100123
      dxz     :     0.031635
      dyz     :     0.004081
      dx2y2   :     0.022256
      dxy     :     0.031029
 24 H s       :     0.584628  s :     0.584628
      pz      :     0.204540  p :     0.433908
      px      :     0.096947
      py      :     0.132421
      dz2     :     0.026411  d :     0.091443
      dxz     :     0.017051
      dyz     :     0.019488
      dx2y2   :     0.015048
      dxy     :     0.013446
 25 O s       :     3.187081  s :     3.187081
      pz      :     1.531712  p :     4.420301
      px      :     1.322631
      py      :     1.565958
      dz2     :     0.023068  d :     0.099065
      dxz     :     0.024635
      dyz     :     0.010864
      dx2y2   :     0.012865
      dxy     :     0.027633
      f0      :     0.002219  f :     0.020666
      f+1     :     0.002463
      f-1     :     0.002055
      f+2     :     0.001712
      f-2     :     0.005798
      f+3     :     0.001358
      f-3     :     0.005060
 26 H s       :     0.600949  s :     0.600949
      pz      :     0.166183  p :     0.426411
      px      :     0.124972
      py      :     0.135256
      dz2     :     0.025818  d :     0.099770
      dxz     :     0.018870
      dyz     :     0.018914
      dx2y2   :     0.018908
      dxy     :     0.017260
 27 H s       :     0.621882  s :     0.621882
      pz      :     0.119175  p :     0.421997
      px      :     0.152837
      py      :     0.149985
      dz2     :     0.010525  d :     0.105115
      dxz     :     0.029058
      dyz     :     0.008100
      dx2y2   :     0.028135
      dxy     :     0.029297
 28 O s       :     3.153107  s :     3.153107
      pz      :     1.431727  p :     4.452182
      px      :     1.590050
      py      :     1.430404
      dz2     :     0.021602  d :     0.085323
      dxz     :     0.017768
      dyz     :     0.015850
      dx2y2   :     0.024198
      dxy     :     0.005904
      f0      :     0.002509  f :     0.016622
      f+1     :     0.004353
      f-1     :     0.001583
      f+2     :     0.003446
      f-2     :     0.000737
      f+3     :     0.000732
      f-3     :     0.003263
 29 H s       :     0.637287  s :     0.637287
      pz      :     0.196521  p :     0.451614
      px      :     0.154441
      py      :     0.100653
      dz2     :     0.036320  d :     0.110079
      dxz     :     0.030481
      dyz     :     0.026023
      dx2y2   :     0.009579
      dxy     :     0.007676
 30 H s       :     0.619482  s :     0.619482
      pz      :     0.102522  p :     0.437589
      px      :     0.113087
      py      :     0.221980
      dz2     :     0.015138  d :     0.101895
      dxz     :     0.004363
      dyz     :     0.026526
      dx2y2   :     0.024405
      dxy     :     0.031464
 31 O s       :     3.223141  s :     3.223141
      pz      :     1.530423  p :     4.476455
      px      :     1.357615
      py      :     1.588417
      dz2     :     0.006304  d :     0.094413
      dxz     :     0.038751
      dyz     :     0.022649
      dx2y2   :     0.010556
      dxy     :     0.016153
      f0      :     0.002730  f :     0.019817
      f+1     :     0.002837
      f-1     :     0.001640
      f+2     :     0.004313
      f-2     :     0.005476
      f+3     :     0.002417
      f-3     :     0.000404
 32 H s       :     0.609366  s :     0.609366
      pz      :     0.148942  p :     0.411166
      px      :     0.155377
      py      :     0.106848
      dz2     :     0.017316  d :     0.093213
      dxz     :     0.026783
      dyz     :     0.010301
      dx2y2   :     0.018227
      dxy     :     0.020585
 33 H s       :     0.614177  s :     0.614177
      pz      :     0.129324  p :     0.357678
      px      :     0.101332
      py      :     0.127022
      dz2     :     0.017901  d :     0.092821
      dxz     :     0.019179
      dyz     :     0.017884
      dx2y2   :     0.021343
      dxy     :     0.016516
 34 O s       :     3.151637  s :     3.151637
      pz      :     1.440662  p :     4.389956
      px      :     1.485629
      py      :     1.463665
      dz2     :     0.003145  d :     0.084714
      dxz     :     0.016165
      dyz     :     0.032300
      dx2y2   :     0.014551
      dxy     :     0.018552
      f0      :     0.002650  f :     0.019044
      f+1     :     0.000958
      f-1     :     0.001684
      f+2     :     0.002654
      f-2     :     0.005829
      f+3     :     0.002838
      f-3     :     0.002430
 35 H s       :     0.624237  s :     0.624237
      pz      :     0.122116  p :     0.381545
      px      :     0.110673
      py      :     0.148756
      dz2     :     0.024277  d :     0.102314
      dxz     :     0.014355
      dyz     :     0.023629
      dx2y2   :     0.020543
      dxy     :     0.019511
 36 H s       :     0.628195  s :     0.628195
      pz      :     0.126398  p :     0.389208
      px      :     0.138194
      py      :     0.124616
      dz2     :     0.025478  d :     0.104522
      dxz     :     0.019500
      dyz     :     0.019561
      dx2y2   :     0.019909
      dxy     :     0.020074
 37 O s       :     3.228739  s :     3.228739
      pz      :     1.496072  p :     4.522501
      px      :     1.606777
      py      :     1.419651
      dz2     :     0.011412  d :     0.066382
      dxz     :     0.014705
      dyz     :     0.011044
      dx2y2   :     0.013450
      dxy     :     0.015772
      f0      :     0.000579  f :     0.017454
      f+1     :     0.004630
      f-1     :     0.002620
      f+2     :     0.001258
      f-2     :     0.003204
      f+3     :     0.004334
      f-3     :     0.000829
 38 H s       :     0.596229  s :     0.596229
      pz      :     0.140005  p :     0.354718
      px      :     0.135315
      py      :     0.079397
      dz2     :     0.026736  d :     0.085462
      dxz     :     0.022802
      dyz     :     0.015342
      dx2y2   :     0.010927
      dxy     :     0.009655
 39 H s       :     0.639729  s :     0.639729
      pz      :     0.103345  p :     0.397008
      px      :     0.135550
      py      :     0.158114
      dz2     :     0.011514  d :     0.104111
      dxz     :     0.007797
      dyz     :     0.024511
      dx2y2   :     0.030090
      dxy     :     0.030200
 40 O s       :     3.203284  s :     3.203284
      pz      :     1.562391  p :     4.445792
      px      :     1.491613
      py      :     1.391788
      dz2     :     0.007645  d :     0.069942
      dxz     :     0.013051
      dyz     :     0.013564
      dx2y2   :     0.012149
      dxy     :     0.023534
      f0      :     0.001895  f :     0.017272
      f+1     :     0.001105
      f-1     :     0.001344
      f+2     :     0.001982
      f-2     :     0.003052
      f+3     :     0.003092
      f-3     :     0.004802
 41 H s       :     0.622530  s :     0.622530
      pz      :     0.121363  p :     0.370924
      px      :     0.109728
      py      :     0.139833
      dz2     :     0.019232  d :     0.098406
      dxz     :     0.010790
      dyz     :     0.023668
      dx2y2   :     0.019728
      dxy     :     0.024988
 42 H s       :     0.633192  s :     0.633192
      pz      :     0.111734  p :     0.379900
      px      :     0.166269
      py      :     0.101897
      dz2     :     0.012776  d :     0.099593
      dxz     :     0.023807
      dyz     :     0.009970
      dx2y2   :     0.029658
      dxy     :     0.023382
 43 O s       :     3.214008  s :     3.214008
      pz      :     1.633145  p :     4.529471
      px      :     1.428517
      py      :     1.467809
      dz2     :     0.007240  d :     0.073347
      dxz     :     0.017745
      dyz     :     0.002425
      dx2y2   :     0.028688
      dxy     :     0.017249
      f0      :     0.001285  f :     0.015944
      f+1     :     0.000924
      f-1     :     0.002060
      f+2     :     0.003335
      f-2     :     0.000305
      f+3     :     0.005492
      f-3     :     0.002543
 44 H s       :     0.619717  s :     0.619717
      pz      :     0.135395  p :     0.402654
      px      :     0.181625
      py      :     0.085633
      dz2     :     0.017401  d :     0.094465
      dxz     :     0.028663
      dyz     :     0.005138
      dx2y2   :     0.020930
      dxy     :     0.022332
 45 H s       :     0.612831  s :     0.612831
      pz      :     0.105520  p :     0.417465
      px      :     0.096939
      py      :     0.215005
      dz2     :     0.008831  d :     0.092786
      dxz     :     0.004310
      dyz     :     0.027560
      dx2y2   :     0.028337
      dxy     :     0.023748
 46 O s       :     3.184601  s :     3.184601
      pz      :     1.379681  p :     4.458189
      px      :     1.588983
      py      :     1.489524
      dz2     :     0.022339  d :     0.081145
      dxz     :     0.022923
      dyz     :     0.017534
      dx2y2   :     0.013101
      dxy     :     0.005247
      f0      :     0.003680  f :     0.017472
      f+1     :     0.004558
      f-1     :     0.000829
      f+2     :     0.002662
      f-2     :     0.002567
      f+3     :     0.001971
      f-3     :     0.001203
 47 H s       :     0.612923  s :     0.612923
      pz      :     0.192485  p :     0.428991
      px      :     0.134952
      py      :     0.101553
      dz2     :     0.031585  d :     0.101791
      dxz     :     0.030008
      dyz     :     0.027947
      dx2y2   :     0.006817
      dxy     :     0.005434
 48 H s       :     0.623830  s :     0.623830
      pz      :     0.097233  p :     0.393052
      px      :     0.124455
      py      :     0.171364
      dz2     :     0.018232  d :     0.105786
      dxz     :     0.008938
      dyz     :     0.023635
      dx2y2   :     0.026417
      dxy     :     0.028564
 49 O s       :     3.243456  s :     3.243456
      pz      :     1.426007  p :     4.573063
      px      :     1.580988
      py      :     1.566068
      dz2     :     0.003090  d :     0.061446
      dxz     :     0.018796
      dyz     :     0.024297
      dx2y2   :     0.004389
      dxy     :     0.010875
      f0      :     0.002143  f :     0.015759
      f+1     :     0.000865
      f-1     :     0.002779
      f+2     :     0.002819
      f-2     :     0.004708
      f+3     :     0.001263
      f-3     :     0.001181
 50 H s       :     0.617933  s :     0.617933
      pz      :     0.114814  p :     0.354705
      px      :     0.124265
      py      :     0.115625
      dz2     :     0.022012  d :     0.091149
      dxz     :     0.018500
      dyz     :     0.019308
      dx2y2   :     0.015469
      dxy     :     0.015860
 51 H s       :     0.612418  s :     0.612418
      pz      :     0.120183  p :     0.363982
      px      :     0.102564
      py      :     0.141234
      dz2     :     0.021893  d :     0.090589
      dxz     :     0.014026
      dyz     :     0.024005
      dx2y2   :     0.015180
      dxy     :     0.015486
 52 O s       :     3.229950  s :     3.229950
      pz      :     1.607454  p :     4.487207
      px      :     1.397042
      py      :     1.482711
      dz2     :     0.013523  d :     0.084831
      dxz     :     0.026792
      dyz     :     0.004882
      dx2y2   :     0.023560
      dxy     :     0.016074
      f0      :     0.002235  f :     0.018037
      f+1     :     0.001411
      f-1     :     0.000855
      f+2     :     0.004885
      f-2     :     0.002150
      f+3     :     0.005399
      f-3     :     0.001102
 53 H s       :     0.625772  s :     0.625772
      pz      :     0.128125  p :     0.383185
      px      :     0.159298
      py      :     0.095761
      dz2     :     0.016750  d :     0.100839
      dxz     :     0.031959
      dyz     :     0.004792
      dx2y2   :     0.021474
      dxy     :     0.025864
 54 H s       :     0.606612  s :     0.606612
      pz      :     0.098637  p :     0.325544
      px      :     0.078964
      py      :     0.147943
      dz2     :     0.009869  d :     0.082819
      dxz     :     0.007163
      dyz     :     0.021792
      dx2y2   :     0.025539
      dxy     :     0.018456
 55 O s       :     3.185252  s :     3.185252
      pz      :     1.356521  p :     4.450467
      px      :     1.480739
      py      :     1.613206
      dz2     :     0.035966  d :     0.090398
      dxz     :     0.015999
      dyz     :     0.005476
      dx2y2   :     0.023622
      dxy     :     0.009334
      f0      :     0.006156  f :     0.017122
      f+1     :     0.001908
      f-1     :     0.002264
      f+2     :     0.002229
      f-2     :     0.000645
      f+3     :     0.003342
      f-3     :     0.000577
 56 H s       :     0.638751  s :     0.638751
      pz      :     0.168605  p :     0.388148
      px      :     0.096609
      py      :     0.122934
      dz2     :     0.033669  d :     0.102661
      dxz     :     0.030436
      dyz     :     0.035118
      dx2y2   :     0.002047
      dxy     :     0.001391
 57 H s       :     0.583998  s :     0.583998
      pz      :     0.100250  p :     0.471952
      px      :     0.260769
      py      :     0.110933
      dz2     :     0.015537  d :     0.099248
      dxz     :     0.023646
      dyz     :     0.005054
      dx2y2   :     0.024669
      dxy     :     0.030343
 58 O s       :     3.198333  s :     3.198333
      pz      :     1.518370  p :     4.397335
      px      :     1.326622
      py      :     1.552343
      dz2     :     0.028799  d :     0.106870
      dxz     :     0.017606
      dyz     :     0.019421
      dx2y2   :     0.008314
      dxy     :     0.032730
      f0      :     0.003051  f :     0.019650
      f+1     :     0.002471
      f-1     :     0.002936
      f+2     :     0.001163
      f-2     :     0.004313
      f+3     :     0.001122
      f-3     :     0.004594
 59 H s       :     0.593448  s :     0.593448
      pz      :     0.114270  p :     0.313687
      px      :     0.101946
      py      :     0.097471
      dz2     :     0.018169  d :     0.081240
      dxz     :     0.019495
      dyz     :     0.012173
      dx2y2   :     0.013194
      dxy     :     0.018209
 60 H s       :     0.631611  s :     0.631611
      pz      :     0.104005  p :     0.385956
      px      :     0.141685
      py      :     0.140267
      dz2     :     0.008856  d :     0.103865
      dxz     :     0.024608
      dyz     :     0.010366
      dx2y2   :     0.030623
      dxy     :     0.029412
 61 O s       :     3.184909  s :     3.184909
      pz      :     1.496637  p :     4.468212
      px      :     1.503526
      py      :     1.468049
      dz2     :     0.018882  d :     0.083156
      dxz     :     0.010585
      dyz     :     0.020486
      dx2y2   :     0.012201
      dxy     :     0.021001
      f0      :     0.001808  f :     0.017062
      f+1     :     0.002243
      f-1     :     0.005067
      f+2     :     0.002111
      f-2     :     0.001003
      f+3     :     0.001704
      f-3     :     0.003126
 62 H s       :     0.628131  s :     0.628131
      pz      :     0.168178  p :     0.378623
      px      :     0.095914
      py      :     0.114532
      dz2     :     0.033463  d :     0.101189
      dxz     :     0.022360
      dyz     :     0.026442
      dx2y2   :     0.009506
      dxy     :     0.009418
 63 H s       :     0.630469  s :     0.630469
      pz      :     0.096856  p :     0.384366
      px      :     0.159053
      py      :     0.128457
      dz2     :     0.007989  d :     0.099769
      dxz     :     0.017425
      dyz     :     0.014416
      dx2y2   :     0.035515
      dxy     :     0.024422
 64 O s       :     3.219598  s :     3.219598
      pz      :     1.368908  p :     4.524508
      px      :     1.675752
      py      :     1.479848
      dz2     :     0.026396  d :     0.066504
      dxz     :     0.005958
      dyz     :     0.013835
      dx2y2   :     0.014394
      dxy     :     0.005920
      f0      :     0.005116  f :     0.016866
      f+1     :     0.003048
      f-1     :     0.002013
      f+2     :     0.002289
      f-2     :     0.001143
      f+3     :     0.001074
      f-3     :     0.002184
 65 H s       :     0.626202  s :     0.626202
      pz      :     0.164209  p :     0.382604
      px      :     0.122668
      py      :     0.095727
      dz2     :     0.032738  d :     0.101054
      dxz     :     0.033526
      dyz     :     0.029581
      dx2y2   :     0.003025
      dxy     :     0.002184
 66 H s       :     0.585785  s :     0.585785
      pz      :     0.082038  p :     0.403535
      px      :     0.113106
      py      :     0.208391
      dz2     :     0.014508  d :     0.090008
      dxz     :     0.005188
      dyz     :     0.020963
      dx2y2   :     0.022869
      dxy     :     0.026480
 67 O s       :     3.226072  s :     3.226072
      pz      :     1.312690  p :     4.533721
      px      :     1.694058
      py      :     1.526974
      dz2     :     0.024062  d :     0.069261
      dxz     :     0.002868
      dyz     :     0.030047
      dx2y2   :     0.007702
      dxy     :     0.004583
      f0      :     0.003494  f :     0.016921
      f+1     :     0.001361
      f-1     :     0.005257
      f+2     :     0.004386
      f-2     :     0.000646
      f+3     :     0.000507
      f-3     :     0.001270
 68 H s       :     0.624754  s :     0.624754
      pz      :     0.141949  p :     0.353327
      px      :     0.107746
      py      :     0.103632
      dz2     :     0.027495  d :     0.091877
      dxz     :     0.027809
      dyz     :     0.028978
      dx2y2   :     0.003305
      dxy     :     0.004291
 69 H s       :     0.614629  s :     0.614629
      pz      :     0.127104  p :     0.431168
      px      :     0.116021
      py      :     0.188044
      dz2     :     0.020788  d :     0.098587
      dxz     :     0.011451
      dyz     :     0.022910
      dx2y2   :     0.019656
      dxy     :     0.023782
 70 O s       :     3.206349  s :     3.206349
      pz      :     1.499026  p :     4.427144
      px      :     1.552251
      py      :     1.375867
      dz2     :     0.021728  d :     0.087016
      dxz     :     0.008737
      dyz     :     0.029907
      dx2y2   :     0.006373
      dxy     :     0.020272
      f0      :     0.003547  f :     0.022256
      f+1     :     0.001619
      f-1     :     0.004260
      f+2     :     0.003023
      f-2     :     0.005368
      f+3     :     0.001425
      f-3     :     0.003013
 71 H s       :     0.619923  s :     0.619923
      pz      :     0.151025  p :     0.397054
      px      :     0.117168
      py      :     0.128861
      dz2     :     0.029138  d :     0.107265
      dxz     :     0.015805
      dyz     :     0.025267
      dx2y2   :     0.014855
      dxy     :     0.022201
 72 H s       :     0.600135  s :     0.600135
      pz      :     0.102412  p :     0.340678
      px      :     0.137351
      py      :     0.100915
      dz2     :     0.010544  d :     0.089238
      dxz     :     0.017012
      dyz     :     0.015226
      dx2y2   :     0.026966
      dxy     :     0.019491
 73 O s       :     3.200710  s :     3.200710
      pz      :     1.500226  p :     4.433815
      px      :     1.320619
      py      :     1.612970
      dz2     :     0.016446  d :     0.081556
      dxz     :     0.019479
      dyz     :     0.014913
      dx2y2   :     0.025269
      dxy     :     0.005449
      f0      :     0.003008  f :     0.018280
      f+1     :     0.005683
      f-1     :     0.001276
      f+2     :     0.002908
      f-2     :     0.001618
      f+3     :     0.002036
      f-3     :     0.001750
 74 H s       :     0.626457  s :     0.626457
      pz      :     0.181033  p :     0.410222
      px      :     0.100044
      py      :     0.129144
      dz2     :     0.037091  d :     0.110783
      dxz     :     0.023589
      dyz     :     0.030072
      dx2y2   :     0.009960
      dxy     :     0.010071
 75 H s       :     0.599708  s :     0.599708
      pz      :     0.095529  p :     0.344377
      px      :     0.146607
      py      :     0.102242
      dz2     :     0.008239  d :     0.090355
      dxz     :     0.029218
      dyz     :     0.002122
      dx2y2   :     0.021845
      dxy     :     0.028932
 76 O s       :     3.216025  s :     3.216025
      pz      :     1.652889  p :     4.490354
      px      :     1.300829
      py      :     1.536636
      dz2     :     0.022616  d :     0.098699
      dxz     :     0.012292
      dyz     :     0.011970
      dx2y2   :     0.023724
      dxy     :     0.028097
      f0      :     0.001924  f :     0.017711
      f+1     :     0.001125
      f-1     :     0.001359
      f+2     :     0.002460
      f-2     :     0.002778
      f+3     :     0.004885
      f-3     :     0.003180
 77 H s       :     0.606802  s :     0.606802
      pz      :     0.101554  p :     0.329754
      px      :     0.137625
      py      :     0.090574
      dz2     :     0.010602  d :     0.085944
      dxz     :     0.026643
      dyz     :     0.002989
      dx2y2   :     0.019461
      dxy     :     0.026251
 78 H s       :     0.631763  s :     0.631763
      pz      :     0.129287  p :     0.425820
      px      :     0.109825
      py      :     0.186709
      dz2     :     0.011766  d :     0.104249
      dxz     :     0.014727
      dyz     :     0.022365
      dx2y2   :     0.032273
      dxy     :     0.023118
 79 O s       :     3.213107  s :     3.213107
      pz      :     1.468178  p :     4.545290
      px      :     1.552035
      py      :     1.525077
      dz2     :     0.019731  d :     0.081563
      dxz     :     0.018923
      dyz     :     0.017507
      dx2y2   :     0.010311
      dxy     :     0.015090
      f0      :     0.002108  f :     0.017402
      f+1     :     0.003461
      f-1     :     0.002586
      f+2     :     0.002845
      f-2     :     0.002359
      f+3     :     0.002973
      f-3     :     0.001071
 80 H s       :     0.599775  s :     0.599775
      pz      :     0.170839  p :     0.396154
      px      :     0.127990
      py      :     0.097324
      dz2     :     0.029122  d :     0.093798
      dxz     :     0.025239
      dyz     :     0.020052
      dx2y2   :     0.008980
      dxy     :     0.010404
 81 H s       :     0.630144  s :     0.630144
      pz      :     0.100469  p :     0.412345
      px      :     0.119399
      py      :     0.192477
      dz2     :     0.014794  d :     0.101149
      dxz     :     0.007940
      dyz     :     0.024187
      dx2y2   :     0.027927
      dxy     :     0.026302
 82 O s       :     3.209881  s :     3.209881
      pz      :     1.416284  p :     4.477866
      px      :     1.648684
      py      :     1.412897
      dz2     :     0.026753  d :     0.089843
      dxz     :     0.016951
      dyz     :     0.015077
      dx2y2   :     0.023517
      dxy     :     0.007544
      f0      :     0.004044  f :     0.018086
      f+1     :     0.003991
      f-1     :     0.002600
      f+2     :     0.001817
      f-2     :     0.001211
      f+3     :     0.000734
      f-3     :     0.003689
 83 H s       :     0.624193  s :     0.624193
      pz      :     0.213702  p :     0.439195
      px      :     0.134220
      py      :     0.091274
      dz2     :     0.034874  d :     0.101122
      dxz     :     0.031771
      dyz     :     0.025264
      dx2y2   :     0.005304
      dxy     :     0.003910
 84 H s       :     0.594881  s :     0.594881
      pz      :     0.078046  p :     0.421137
      px      :     0.099202
      py      :     0.243888
      dz2     :     0.010994  d :     0.085927
      dxz     :     0.001881
      dyz     :     0.022098
      dx2y2   :     0.023446
      dxy     :     0.027509
 85 O s       :     3.181507  s :     3.181507
      pz      :     1.585092  p :     4.465768
      px      :     1.512788
      py      :     1.367889
      dz2     :     0.015095  d :     0.093108
      dxz     :     0.007663
      dyz     :     0.022373
      dx2y2   :     0.014766
      dxy     :     0.033211
      f0      :     0.000632  f :     0.018873
      f+1     :     0.002082
      f-1     :     0.002931
      f+2     :     0.002320
      f-2     :     0.003754
      f+3     :     0.003423
      f-3     :     0.003731
 86 H s       :     0.605573  s :     0.605573
      pz      :     0.106084  p :     0.444512
      px      :     0.177692
      py      :     0.160736
      dz2     :     0.008224  d :     0.098426
      dxz     :     0.016438
      dyz     :     0.016888
      dx2y2   :     0.032711
      dxy     :     0.024165
 87 H s       :     0.634195  s :     0.634195
      pz      :     0.155259  p :     0.411226
      px      :     0.120081
      py      :     0.135886
      dz2     :     0.028004  d :     0.106788
      dxz     :     0.015381
      dyz     :     0.023419
      dx2y2   :     0.016647
      dxy     :     0.023338
 88 O s       :     3.189244  s :     3.189244
      pz      :     1.529597  p :     4.424564
      px      :     1.368209
      py      :     1.526758
      dz2     :     0.014707  d :     0.081110
      dxz     :     0.024141
      dyz     :     0.004476
      dx2y2   :     0.010297
      dxy     :     0.027489
      f0      :     0.000748  f :     0.017417
      f+1     :     0.004699
      f-1     :     0.001915
      f+2     :     0.001895
      f-2     :     0.002958
      f+3     :     0.002524
      f-3     :     0.002678
 89 H s       :     0.616914  s :     0.616914
      pz      :     0.103035  p :     0.378147
      px      :     0.131615
      py      :     0.143497
      dz2     :     0.008239  d :     0.101282
      dxz     :     0.021219
      dyz     :     0.012784
      dx2y2   :     0.033164
      dxy     :     0.025875
 90 H s       :     0.630525  s :     0.630525
      pz      :     0.159399  p :     0.380892
      px      :     0.113088
      py      :     0.108405
      dz2     :     0.031695  d :     0.101043
      dxz     :     0.023185
      dyz     :     0.019326
      dx2y2   :     0.011275
      dxy     :     0.015562
 91 O s       :     3.202508  s :     3.202508
      pz      :     1.680656  p :     4.470083
      px      :     1.466250
      py      :     1.323178
      dz2     :     0.021471  d :     0.098852
      dxz     :     0.002534
      dyz     :     0.004971
      dx2y2   :     0.032226
      dxy     :     0.037650
      f0      :     0.001692  f :     0.019063
      f+1     :     0.001599
      f-1     :     0.002435
      f+2     :     0.000391
      f-2     :     0.000357
      f+3     :     0.005314
      f-3     :     0.007274
 92 H s       :     0.609991  s :     0.609991
      pz      :     0.111458  p :     0.424356
      px      :     0.106275
      py      :     0.206623
      dz2     :     0.008280  d :     0.095041
      dxz     :     0.002165
      dyz     :     0.032181
      dx2y2   :     0.021914
      dxy     :     0.030501
 93 H s       :     0.605506  s :     0.605506
      pz      :     0.111729  p :     0.366462
      px      :     0.169174
      py      :     0.085560
      dz2     :     0.009242  d :     0.096843
      dxz     :     0.027212
      dyz     :     0.006880
      dx2y2   :     0.030841
      dxy     :     0.022668
 94 O s       :     3.192469  s :     3.192469
      pz      :     1.552033  p :     4.468501
      px      :     1.507681
      py      :     1.408788
      dz2     :     0.009609  d :     0.079845
      dxz     :     0.018452
      dyz     :     0.018547
      dx2y2   :     0.007610
      dxy     :     0.025626
      f0      :     0.001874  f :     0.015568
      f+1     :     0.002193
      f-1     :     0.002350
      f+2     :     0.001292
      f-2     :     0.003884
      f+3     :     0.002686
      f-3     :     0.001288
 95 H s       :     0.626247  s :     0.626247
      pz      :     0.150127  p :     0.369587
      px      :     0.123753
      py      :     0.095708
      dz2     :     0.025092  d :     0.097206
      dxz     :     0.022941
      dyz     :     0.018371
      dx2y2   :     0.017757
      dxy     :     0.013045
 96 H s       :     0.625789  s :     0.625789
      pz      :     0.126242  p :     0.440847
      px      :     0.127616
      py      :     0.186989
      dz2     :     0.010658  d :     0.100805
      dxz     :     0.010962
      dyz     :     0.024986
      dx2y2   :     0.030814
      dxy     :     0.023386
 97 O s       :     3.198230  s :     3.198230
      pz      :     1.333365  p :     4.494578
      px      :     1.564121
      py      :     1.597092
      dz2     :     0.011653  d :     0.062745
      dxz     :     0.019087
      dyz     :     0.022577
      dx2y2   :     0.005639
      dxy     :     0.003790
      f0      :     0.001770  f :     0.015901
      f+1     :     0.001269
      f-1     :     0.004672
      f+2     :     0.002147
      f-2     :     0.004752
      f+3     :     0.000041
      f-3     :     0.001251
 98 H s       :     0.625197  s :     0.625197
      pz      :     0.101983  p :     0.351060
      px      :     0.135685
      py      :     0.113391
      dz2     :     0.020593  d :     0.089517
      dxz     :     0.019807
      dyz     :     0.017328
      dx2y2   :     0.016715
      dxy     :     0.015074
 99 H s       :     0.630380  s :     0.630380
      pz      :     0.144917  p :     0.408262
      px      :     0.114442
      py      :     0.148903
      dz2     :     0.030639  d :     0.110044
      dxz     :     0.027443
      dyz     :     0.029716
      dx2y2   :     0.011473
      dxy     :     0.010773
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 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.4760     6.0000    -0.4760     3.6498     3.6498    -0.0000
  1 H      0.8104     1.0000     0.1896     0.9435     0.9435    -0.0000
  2 H      0.7725     1.0000     0.2275     0.9415     0.9415    -0.0000
  3 C      5.8747     6.0000     0.1253     2.7964     2.7964    -0.0000
  4 H      0.9059     1.0000     0.0941     1.0327     1.0327    -0.0000
  5 H      0.7790     1.0000     0.2210     0.8922     0.8922    -0.0000
  6 C      6.4343     6.0000    -0.4343     3.9731     3.9731     0.0000
  7 H      0.8975     1.0000     0.1025     1.0223     1.0223     0.0000
  8 H      0.8557     1.0000     0.1443     1.0140     1.0140     0.0000
  9 C      6.0240     6.0000    -0.0240     3.4714     3.4714     0.0000
 10 H      0.7957     1.0000     0.2043     0.9503     0.9503     0.0000
 11 H      0.7766     1.0000     0.2234     0.9558     0.9558    -0.0000
 12 O      8.6689     8.0000    -0.6689     1.8249     1.8249    -0.0000
 13 H      0.6988     1.0000     0.3012     0.9087     0.9087    -0.0000
 14 O      8.4514     8.0000    -0.4514     1.7775     1.7775    -0.0000
 15 H      0.7817     1.0000     0.2183     1.0257     1.0257    -0.0000
 16 O      8.5937     8.0000    -0.5937     1.9928     1.9928     0.0000
 17 H      0.7190     1.0000     0.2810     0.9477     0.9477     0.0000
 18 H      0.7232     1.0000     0.2768     0.9485     0.9485     0.0000
 19 O      8.3895     8.0000    -0.3895     1.9176     1.9176     0.0000
 20 H      0.7870     1.0000     0.2130     1.0040     1.0040    -0.0000
 21 H      0.7939     1.0000     0.2061     1.0126     1.0126    -0.0000
 22 O      8.5642     8.0000    -0.5642     1.9790     1.9790    -0.0000
 23 H      0.7917     1.0000     0.2083     1.0033     1.0033    -0.0000
 24 H      0.6969     1.0000     0.3031     0.9445     0.9445    -0.0000
 25 O      8.4930     8.0000    -0.4930     1.9811     1.9811    -0.0000
 26 H      0.7308     1.0000     0.2692     0.9461     0.9461     0.0000
 27 H      0.7940     1.0000     0.2060     1.0193     1.0193    -0.0000
 28 O      8.5239     8.0000    -0.5239     2.0575     2.0575    -0.0000
 29 H      0.7894     1.0000     0.2106     1.0064     1.0064    -0.0000
 30 H      0.7458     1.0000     0.2542     0.9701     0.9701     0.0000
 31 O      8.6095     8.0000    -0.6095     1.8342     1.8342     0.0000
 32 H      0.7299     1.0000     0.2701     0.9483     0.9483     0.0000
 33 H      0.6547     1.0000     0.3453     0.9054     0.9054     0.0000
 34 O      8.5424     8.0000    -0.5424     1.9345     1.9345    -0.0000
 35 H      0.7000     1.0000     0.3000     0.9351     0.9351     0.0000
 36 H      0.7349     1.0000     0.2651     0.9702     0.9702     0.0000
 37 O      8.5580     8.0000    -0.5580     1.8481     1.8481    -0.0000
 38 H      0.6626     1.0000     0.3374     0.9098     0.9098    -0.0000
 39 H      0.7740     1.0000     0.2260     1.0070     1.0070    -0.0000
 40 O      8.5010     8.0000    -0.5010     1.9511     1.9511    -0.0000
 41 H      0.7160     1.0000     0.2840     0.9538     0.9538    -0.0000
 42 H      0.7522     1.0000     0.2478     0.9823     0.9823    -0.0000
 43 O      8.6235     8.0000    -0.6235     1.8572     1.8572    -0.0000
 44 H      0.7236     1.0000     0.2764     0.9845     0.9845     0.0000
 45 H      0.7081     1.0000     0.2919     0.9415     0.9415    -0.0000
 46 O      8.5709     8.0000    -0.5709     1.8593     1.8593    -0.0000
 47 H      0.7076     1.0000     0.2924     0.9425     0.9425    -0.0000
 48 H      0.7121     1.0000     0.2879     0.9689     0.9689    -0.0000
 49 O      8.6453     8.0000    -0.6453     1.8287     1.8287    -0.0000
 50 H      0.6871     1.0000     0.3129     0.9478     0.9478    -0.0000
 51 H      0.6699     1.0000     0.3301     0.9360     0.9360    -0.0000
 52 O      8.5751     8.0000    -0.5751     1.9415     1.9415    -0.0000
 53 H      0.7526     1.0000     0.2474     0.9798     0.9798     0.0000
 54 H      0.6608     1.0000     0.3392     0.9201     0.9201    -0.0000
 55 O      8.5967     8.0000    -0.5967     1.8749     1.8749    -0.0000
 56 H      0.7569     1.0000     0.2431     0.9855     0.9855     0.0000
 57 H      0.6734     1.0000     0.3266     0.9248     0.9248     0.0000
 58 O      8.5458     8.0000    -0.5458     1.9748     1.9748    -0.0000
 59 H      0.6653     1.0000     0.3347     0.9147     0.9147    -0.0000
 60 H      0.7233     1.0000     0.2767     0.9593     0.9593     0.0000
 61 O      8.4986     8.0000    -0.4986     1.8761     1.8761    -0.0000
 62 H      0.7385     1.0000     0.2615     0.9459     0.9459     0.0000
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587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0407 B(  0-C ,  2-H ) :   1.0454 B(  0-C ,  3-C ) :   0.4118 
B(  0-C ,  6-C ) :   0.1319 B(  0-C , 14-O ) :   0.9191 B(  3-C ,  4-H ) :   1.0178 
B(  3-C ,  5-H ) :   1.0062 B(  3-C ,  6-C ) :   0.7054 B(  3-C , 64-O ) :   0.1132 
B(  6-C ,  7-H ) :   1.0374 B(  6-C ,  8-H ) :   1.0571 B(  6-C ,  9-C ) :   0.9020 
B(  6-C , 12-O ) :   0.1345 B(  6-C , 34-O ) :  -0.1077 B(  9-C , 10-H ) :   0.9892 
B(  9-C , 11-H ) :   0.9724 B(  9-C , 12-O ) :   0.6583 B( 12-O , 13-H ) :   0.9221 
B( 14-O , 15-H ) :   0.9451 B( 16-O , 17-H ) :   0.9227 B( 16-O , 18-H ) :   0.9112 
B( 19-O , 20-H ) :   0.9529 B( 19-O , 21-H ) :   0.9550 B( 22-O , 23-H ) :   0.9606 
B( 22-O , 24-H ) :   0.9188 B( 25-O , 26-H ) :   0.9252 B( 25-O , 27-H ) :   0.9650 
B( 28-O , 29-H ) :   0.9687 B( 28-O , 30-H ) :   0.9603 B( 31-O , 32-H ) :   0.8774 
B( 31-O , 33-H ) :   0.9058 B( 34-O , 35-H ) :   0.9229 B( 34-O , 36-H ) :   0.9697 
B( 37-O , 38-H ) :   0.8603 B( 37-O , 39-H ) :   0.9927 B( 40-O , 41-H ) :   0.9384 
B( 40-O , 42-H ) :   0.9695 B( 43-O , 44-H ) :   0.9108 B( 43-O , 45-H ) :   0.9025 
B( 46-O , 47-H ) :   0.8802 B( 46-O , 48-H ) :   0.9527 B( 49-O , 50-H ) :   0.9351 
B( 49-O , 51-H ) :   0.8986 B( 52-O , 53-H ) :   0.9795 B( 52-O , 54-H ) :   0.9188 
B( 55-O , 56-H ) :   0.9717 B( 55-O , 57-H ) :   0.8430 B( 58-O , 59-H ) :   0.9026 
B( 58-O , 60-H ) :   0.9508 B( 61-O , 62-H ) :   0.9313 B( 61-O , 63-H ) :   0.9575 
B( 64-O , 65-H ) :   0.9462 B( 64-O , 66-H ) :   0.8666 B( 67-O , 68-H ) :   0.9469 
B( 67-O , 69-H ) :   0.9247 B( 70-O , 71-H ) :   0.9825 B( 70-O , 72-H ) :   0.8864 
B( 73-O , 74-H ) :   0.8930 B( 73-O , 75-H ) :   0.9157 B( 76-O , 77-H ) :   0.9398 
B( 76-O , 78-H ) :   0.8859 B( 79-O , 80-H ) :   0.8560 B( 79-O , 81-H ) :   0.9483 
B( 82-O , 83-H ) :   0.8995 B( 82-O , 84-H ) :   0.8288 B( 85-O , 86-H ) :   0.9413 
B( 85-O , 87-H ) :   0.9967 B( 88-O , 89-H ) :   0.9460 B( 88-O , 90-H ) :   0.9266 
B( 91-O , 92-H ) :   0.8485 B( 91-O , 93-H ) :   0.9181 B( 94-O , 95-H ) :   0.9678 
B( 94-O , 96-H ) :   0.8790 B( 97-O , 98-H ) :   0.9292 B( 97-O , 99-H ) :   0.9660 


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

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

Total SCF time: 0 days 0 hours 9 min 22 sec 

Total time                  ....     562.010 sec
Sum of individual times     ....     546.144 sec  ( 97.2%)

Fock matrix formation       ....     486.434 sec  ( 86.6%)
  Split-RI-J                ....      38.004 sec  (  7.8% of F)
  Chain of spheres X        ....     414.850 sec  ( 85.3% of F)
  XC integration            ....      26.666 sec  (  5.5% of F)
    Basis function eval.    ....       4.762 sec  ( 17.9% of XC)
    Density eval.           ....      10.883 sec  ( 40.8% of XC)
    XC-Functional eval.     ....       0.265 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.567 sec  ( 24.6% of XC)
Diagonalization             ....       9.382 sec  (  1.7%)
Density matrix formation    ....       1.699 sec  (  0.3%)
Population analysis         ....       2.988 sec  (  0.5%)
Initial guess               ....       4.892 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.262 sec  (  1.8%)
SOSCF solution              ....       9.730 sec  (  1.7%)
Grid generation             ....      20.757 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 978.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2619.260848428996
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  628
Basis set dimensions             ... 2488
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 21.5 sec)
RI-J gradient            (SHARK) ... done (  8.8 sec)
COSX-gradient                    ... done (102.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1584 FIXED CARTESIAN COORDINATES
   1   C   :    0.018503167   -0.028999267   -0.027831826
   2   H   :   -0.004548373    0.011041893    0.004292644
   3   H   :   -0.007554016   -0.010295468    0.000852965
   4   C   :   -0.006141209    0.026762175   -0.001165944
   5   H   :   -0.006676707   -0.032750545    0.013247531
   6   H   :    0.004502025    0.007929670    0.002163299
   7   C   :    0.014175045   -0.003223334    0.021913208
   8   H   :   -0.028527966    0.012681989   -0.008365809
   9   H   :    0.000732683    0.006903515   -0.001694960
  10   C   :    0.035066985    0.006427059    0.002551854
  11   H   :   -0.004275028   -0.005303709    0.004308625
  12   H   :   -0.012286027    0.011290779   -0.002698104
  13   O   :   -0.007754326   -0.006231021   -0.015684022
  14   H   :    0.006260469   -0.005410955    0.006790883
  15   O   :    0.014977336   -0.010425120   -0.002268199
  16   H   :   -0.014635691    0.017233914    0.008211701
  17   O   :   -0.000652947   -0.003769544    0.022815143
  18   H   :   -0.002481111   -0.004097388   -0.007330011
  19   H   :    0.003384170    0.001607468   -0.009664911
  20   O   :    0.011308305   -0.000595217    0.007693567
  21   H   :   -0.009942482   -0.016791992   -0.007040523
  22   H   :   -0.002010470    0.012006917   -0.004696125
  23   O   :   -0.007735732    0.015851825   -0.022435892
  24   H   :    0.001091238   -0.004281971    0.006687277
  25   H   :    0.006903697   -0.011879578    0.010407064
  26   O   :    0.010734508   -0.001960680   -0.002511097
  27   H   :    0.016567839   -0.005814578    0.002537482
  28   H   :   -0.026286894    0.005423170   -0.000636118
  29   O   :   -0.028436262    0.023257408    0.033687000
  30   H   :    0.023176253    0.000497057   -0.043333883
  31   H   :    0.005258347   -0.016099454    0.007060798
  32   O   :   -0.005696224   -0.026576162   -0.019989827
  33   H   :    0.013005082    0.011808437    0.006345510
  34   H   :   -0.000020151    0.004748157    0.012871946
  35   O   :    0.003225681   -0.018362367   -0.008398380
  36   H   :    0.013395680    0.014757066   -0.005640539
  37   H   :   -0.019397749    0.015984095    0.012858675
  38   O   :    0.012695967    0.020086985   -0.028590451
  39   H   :   -0.021230228   -0.007977299    0.032725822
  40   H   :    0.004703281   -0.013883446    0.004979379
  41   O   :   -0.002131421   -0.002132885    0.003984402
  42   H   :    0.004435497   -0.001285290   -0.003479387
  43   H   :    0.004235255    0.001764512   -0.001464222
  44   O   :    0.010955876    0.000040695    0.000789933
  45   H   :    0.010457995    0.006429556    0.002837805
  46   H   :   -0.008179964   -0.011762958    0.002083574
  47   O   :    0.014985788    0.028889245   -0.003142565
  48   H   :   -0.011397453   -0.003959847   -0.006531473
  49   H   :   -0.011339184   -0.029778743    0.015518165
  50   O   :    0.000922490   -0.013780968    0.001151881
  51   H   :    0.006390516    0.008405112   -0.013015797
  52   H   :   -0.004544757    0.013114234    0.017749050
  53   O   :   -0.029931545    0.042362473    0.013285327
  54   H   :    0.010314720   -0.005926338   -0.000824539
  55   H   :    0.012108144   -0.035342420   -0.005496130
  56   O   :    0.027106165   -0.009539145    0.000730333
  57   H   :    0.000305705    0.009478341    0.011535281
  58   H   :   -0.017121412    0.008391030   -0.008994471
  59   O   :    0.044078141    0.004482858   -0.025627020
  60   H   :   -0.030684981   -0.015292617    0.020481785
  61   H   :   -0.012131049    0.020004344   -0.007482365
  62   O   :   -0.002984498   -0.009043564    0.014063340
  63   H   :    0.001763636    0.005321755   -0.013431133
  64   H   :    0.002565413   -0.004005993   -0.005757983
  65   O   :   -0.000941854   -0.013222590    0.016281361
  66   H   :    0.003186482    0.006184469   -0.009355410
  67   H   :    0.003908647    0.021370286   -0.009503539
  68   O   :   -0.003285932    0.001101541   -0.026785414
  69   H   :    0.004012719    0.010163879    0.018617280
  70   H   :    0.001648408    0.003153717    0.007125225
  71   O   :   -0.026990934    0.045835334   -0.014825259
  72   H   :    0.006363717   -0.036444536   -0.015365505
  73   H   :    0.012160940    0.000160253    0.024126807
  74   O   :   -0.038670975    0.003065410    0.018972454
  75   H   :    0.025066291   -0.014688725   -0.046850495
  76   H   :    0.010997162   -0.004670037    0.012466366
  77   O   :   -0.033051259   -0.005350226   -0.007389708
  78   H   :    0.031993337   -0.011962815   -0.014461054
  79   H   :    0.002268964    0.016170050    0.007133648
  80   O   :    0.011957511   -0.020232270   -0.007377902
  81   H   :   -0.013060457   -0.002597026    0.019080973
  82   H   :   -0.005938315    0.009941384   -0.001134490
  83   O   :   -0.006387362    0.022903431    0.021788283
  84   H   :    0.004507772   -0.000873386   -0.009252462
  85   H   :    0.000210323   -0.024245917   -0.011103598
  86   O   :    0.000069112    0.006765881    0.022739704
  87   H   :   -0.007218802    0.006988889    0.001731855
  88   H   :   -0.000708175   -0.019486926   -0.016798702
  89   O   :    0.006301134   -0.006573011   -0.004024861
  90   H   :   -0.016316173    0.011010726   -0.002679847
  91   H   :    0.003812939    0.002384754    0.013176111
  92   O   :    0.011501566    0.006189424    0.015947688
  93   H   :   -0.002645584   -0.003903683   -0.008251171
  94   H   :    0.011627993   -0.005586745   -0.002858610
  95   O   :   -0.010632827   -0.013047387   -0.019962721
  96   H   :    0.000507396    0.013365149    0.003390984
  97   H   :    0.003953709    0.003078770    0.017887159
  98   O   :    0.010502990    0.018988288    0.055991069
  99   H   :   -0.017339520    0.011769950   -0.023281334
 100   H   :    0.001320636   -0.030506979   -0.039461836
 101   Q   :   -0.170705530    0.119450556   -0.216344011
 102   Q   :    0.175331598    0.150895147    0.160032394
 103   Q   :   -0.015542044   -0.280420888    0.059447346
 104   Q   :    0.043116574   -0.132699089    0.208352743
 105   Q   :   -0.200897485   -0.047321256   -0.170491842
 106   Q   :    0.152147733    0.167509295   -0.032722543
 107   Q   :   -0.150797492    0.139467036    0.177936289
 108   Q   :    0.088040610   -0.260212459    0.027330220
 109   Q   :    0.063638549    0.125994618   -0.209035030
 110   Q   :   -0.222984106    0.131077712    0.034759687
 111   Q   :    0.063438036   -0.245534811   -0.125559322
 112   Q   :    0.164081885    0.112617992    0.099439783
 113   Q   :   -0.046087654    0.183232758   -0.189640279
 114   Q   :   -0.143808435   -0.237685238    0.061448086
 115   Q   :    0.182911397    0.047290520    0.127447051
 116   Q   :   -0.278983748    0.060123171   -0.043009441
 117   Q   :    0.153872410    0.075936032    0.251990277
 118   Q   :    0.135714147   -0.137900395   -0.216268961
 119   Q   :   -0.178212464    0.144310142   -0.184170029
 120   Q   :    0.215449495    0.081156455    0.086647357
 121   Q   :   -0.043771572   -0.236205772    0.095040638
 122   Q   :   -0.132344609    0.284603768    0.031225354
 123   Q   :    0.292325768   -0.024865297   -0.063174372
 124   Q   :   -0.162780277   -0.247536206    0.029949291
 125   Q   :   -0.230240873   -0.123969650    0.099233928
 126   Q   :    0.108277033   -0.009173854   -0.235844039
 127   Q   :    0.112554332    0.129960958    0.140106616
 128   Q   :    0.038610329   -0.225311603    0.159380152
 129   Q   :    0.075656171    0.008471017   -0.293901970
 130   Q   :   -0.109867192    0.216160757    0.129682792
 131   Q   :   -0.129420282    0.218522972   -0.000610199
 132   Q   :    0.084412500   -0.145868747   -0.211228047
 133   Q   :    0.032496291   -0.078928154    0.207012814
 134   Q   :    0.133936974   -0.018060229    0.245798617
 135   Q   :   -0.023808908    0.261108823   -0.165826641
 136   Q   :   -0.106295840   -0.235085658   -0.074725359
 137   Q   :   -0.016141171   -0.302108613    0.014906437
 138   Q   :    0.272975723    0.136578720   -0.037972899
 139   Q   :   -0.251269777    0.156569855    0.029483534
 140   Q   :    0.190589102   -0.197522342    0.100431584
 141   Q   :   -0.286161653   -0.046342585    0.000514371
 142   Q   :    0.097828369    0.242009456   -0.112463922
 143   Q   :   -0.270211983    0.073900746    0.022594995
 144   Q   :    0.208273583    0.101140352    0.155433552
 145   Q   :    0.056320378   -0.183659346   -0.178582157
 146   Q   :   -0.163498932    0.205116113   -0.127086440
 147   Q   :    0.243329570   -0.107790635   -0.099188071
 148   Q   :   -0.074426662   -0.090867821    0.219472290
 149   Q   :   -0.260977991   -0.094665684   -0.081642234
 150   Q   :    0.239192279   -0.113152820   -0.089095150
 151   Q   :    0.018441231    0.216825244    0.172922244
 152   Q   :    0.162360929   -0.085387429    0.186763853
 153   Q   :   -0.245263659    0.017020098    0.026648623
 154   Q   :    0.087384854    0.082998889   -0.204845834
 155   Q   :   -0.161903723   -0.140025345   -0.162532588
 156   Q   :    0.128308699    0.243672469   -0.059284649
 157   Q   :    0.034426282   -0.104950656    0.220334511
 158   Q   :    0.103466063   -0.222441005    0.155477446
 159   Q   :   -0.046970589   -0.024070536   -0.243402313
 160   Q   :   -0.050326039    0.249610692    0.097532279
 161   Q   :    0.020566245   -0.254371818    0.113903343
 162   Q   :   -0.199956411    0.103284657   -0.139288155
 163   Q   :    0.174167214    0.141833382    0.023544819
 164   Q   :    0.230511056   -0.167046740    0.015126633
 165   Q   :   -0.090372641    0.113761744   -0.236419743
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 444   Q   :   -0.157963275    0.171696104   -0.146030818
 445   Q   :   -0.124909759   -0.085739612    0.243837470
 446   Q   :   -0.062261415    0.276790327   -0.078074996
 447   Q   :   -0.099461498   -0.222695949   -0.152642475
 448   Q   :    0.157551946   -0.058174786    0.227811371
 449   Q   :   -0.124899649    0.245786763    0.085141514
 450   Q   :    0.225226302   -0.018628325   -0.181706093
 451   Q   :   -0.102460025   -0.241414993    0.101748775
 452   Q   :    0.193217591    0.023627709    0.171561701
 453   Q   :   -0.215048407   -0.096886515    0.027601631
 454   Q   :    0.024025704    0.081627793   -0.199218442
 455   Q   :    0.204459225    0.161894868   -0.115146146
 456   Q   :   -0.280637610    0.123631111    0.082764704
 457   Q   :    0.076839394   -0.292074962    0.037787386
 458   Q   :    0.112351980   -0.248108918   -0.057313763
 459   Q   :   -0.172160608    0.171352897   -0.155132137
 460   Q   :    0.053173291    0.083030478    0.202401954
 461   Q   :   -0.181746648    0.196687865   -0.078833493
 462   Q   :   -0.033026023   -0.193088544    0.163488843
 463   Q   :    0.207869596   -0.000776341   -0.079643666
 464   Q   :   -0.029096763   -0.194258559   -0.228858208
 465   Q   :    0.079310820   -0.121051671    0.290394673
 466   Q   :   -0.060618733    0.309498483   -0.061119221
 467   Q   :   -0.057205935   -0.202072699    0.195409706
 468   Q   :   -0.138152584    0.193864524   -0.087746288
 469   Q   :    0.209470742    0.008132580   -0.105746210
 470   Q   :    0.014282961    0.096473457    0.260998190
 471   Q   :   -0.203656277    0.042700896   -0.165325205
 472   Q   :    0.177882028   -0.130158762   -0.095691643
 473   Q   :   -0.197894511   -0.003584532   -0.226787091
 474   Q   :    0.071389618    0.202716447    0.161446214
 475   Q   :    0.122326207   -0.206547534    0.056472283
 476   Q   :   -0.099931852    0.233404218   -0.033892564
 477   Q   :    0.047180607   -0.205827520   -0.151089263
 478   Q   :    0.057367359   -0.030537744    0.199755005
 479   Q   :    0.112182742    0.192287384   -0.085318326
 480   Q   :   -0.289663772   -0.039095984    0.063399663
 481   Q   :    0.187683147   -0.149803010    0.019551533
 482   Q   :   -0.135796048    0.237999758    0.082811690
 483   Q   :    0.123854464   -0.035381208   -0.209220279
 484   Q   :    0.005646552   -0.199118312    0.125253747
 485   Q   :    0.187398825    0.065237099   -0.219110937
 486   Q   :   -0.216290890    0.136763753    0.066013522
 487   Q   :    0.029411301   -0.194524954    0.146056149
 488   Q   :   -0.170131016    0.188191411    0.132911599
 489   Q   :   -0.085941620   -0.168460192   -0.255235650
 490   Q   :    0.251148330   -0.015518022    0.116899008
 491   Q   :   -0.204447409   -0.083144992    0.114563348
 492   Q   :    0.103195470    0.226698077   -0.005717909
 493   Q   :    0.117593129   -0.129814249   -0.106909279
 494   Q   :    0.000385004    0.205814931   -0.210203971
 495   Q   :   -0.131861028    0.042372454    0.270317273
 496   Q   :    0.151580685   -0.245213370   -0.048013713
 497   Q   :   -0.165446009   -0.058950259   -0.205207484
 498   Q   :   -0.035372398   -0.036960174    0.266335152
 499   Q   :    0.192727532    0.101131162   -0.061356755
 500   Q   :   -0.231169661    0.018518939    0.063183382
 501   Q   :    0.201183670    0.156430346    0.052002975
 502   Q   :    0.036671050   -0.169374883   -0.131611164
 503   Q   :   -0.049211905    0.283142355   -0.065047989
 504   Q   :   -0.114066346   -0.225920457   -0.182492118
 505   Q   :    0.160108730   -0.054612321    0.250877316
 506   Q   :   -0.084588723    0.282736087    0.078830188
 507   Q   :    0.255777502   -0.074336021    0.016348060
 508   Q   :   -0.171822222   -0.204823969   -0.097032823
 509   Q   :    0.104215350   -0.166557528    0.178784201
 510   Q   :   -0.238342517   -0.046697598   -0.131676958
 511   Q   :    0.142046678    0.214323166   -0.045923875
 512   Q   :    0.014775586   -0.226849774    0.150444464
 513   Q   :   -0.072424743    0.257017147    0.073352970
 514   Q   :    0.053142035   -0.029708117   -0.221361645
 515   Q   :   -0.118776028   -0.255260593   -0.015669590
 516   Q   :    0.113900890    0.128653257   -0.227960593
 517   Q   :    0.001519367    0.132579935    0.245491579
 518   Q   :   -0.272635501    0.034029818   -0.044708346
 519   Q   :    0.117776585   -0.083042167    0.236121429
 520   Q   :    0.148075367    0.043857795   -0.181199375
 521   Q   :    0.114541458    0.020003130   -0.224503834
 522   Q   :    0.001641071   -0.222044987    0.155101057
 523   Q   :   -0.112708951    0.210895172    0.079442201
 524   Q   :   -0.006092072   -0.066618994   -0.273483710
 525   Q   :    0.234511407    0.027709224    0.122000823
 526   Q   :   -0.234345805    0.030871648    0.137821098
 527   Q   :    0.171957155   -0.077134346    0.125648754
 528   Q   :   -0.039183525    0.091314418   -0.226381437
 529   Q   :   -0.120826490   -0.005625448    0.111640134
 530   Q   :   -0.041648509    0.225542110    0.249370759
 531   Q   :   -0.211451599   -0.000280039   -0.218356994
 532   Q   :    0.245488040   -0.217377683   -0.024491408
 533   Q   :    0.231250732   -0.017171995   -0.182994156
 534   Q   :   -0.127932862   -0.197282424    0.090328909
 535   Q   :   -0.097391230    0.224019364    0.089039063
 536   Q   :    0.125745016    0.062414414   -0.215965456
 537   Q   :   -0.233798364   -0.161240077    0.035472220
 538   Q   :    0.098762096    0.104628120    0.174821894
 539   Q   :   -0.132657960    0.222524518   -0.114774021
 540   Q   :    0.291869036   -0.060971100   -0.058513701
 541   Q   :   -0.153644680   -0.167271245    0.172527795
 542   Q   :   -0.232725733    0.203187049   -0.107362429
 543   Q   :    0.132119296   -0.184185703   -0.200518637
 544   Q   :    0.101363959   -0.019917158    0.305650679
 545   Q   :    0.113941703    0.272490119   -0.058586849
 546   Q   :   -0.274163271   -0.081208568   -0.041093093
 547   Q   :    0.162582094   -0.191114370    0.090901837
 548   Q   :   -0.190894051   -0.176902531    0.126531835
 549   Q   :   -0.009376932    0.028167920   -0.317204884
 550   Q   :    0.202617009    0.157753886    0.185754553
 551   Q   :    0.242431070    0.038260045    0.125295216
 552   Q   :   -0.207170200    0.180360665    0.005930174
 553   Q   :   -0.029541608   -0.227348984   -0.125378294
 554   Q   :    0.270103735    0.022203105    0.004676835
 555   Q   :   -0.145668429   -0.221837930   -0.099362572
 556   Q   :   -0.124605717    0.197736898    0.092561293
 557   Q   :    0.145945125   -0.193504934    0.086711568
 558   Q   :   -0.002007539    0.092647673   -0.266217033
 559   Q   :   -0.154831787    0.099777038    0.172586631
 560   Q   :   -0.187411595    0.112099070    0.163832302
 561   Q   :    0.019549784   -0.247647232   -0.082272671
 562   Q   :    0.166000477    0.141627807   -0.082122892
 563   Q   :   -0.199416937   -0.201282630    0.082490776
 564   Q   :   -0.012122951    0.182012035   -0.188617929
 565   Q   :    0.214421110    0.020780175    0.119670924
 566   Q   :   -0.113183013   -0.180083714   -0.131265366
 567   Q   :   -0.122807133    0.209867385    0.136206480
 568   Q   :    0.239269915   -0.024191686   -0.003073709
 569   Q   :   -0.187138588    0.215306904   -0.028349146
 570   Q   :    0.147636712   -0.100316508   -0.201446308
 571   Q   :    0.046019700   -0.111723476    0.231314460
 572   Q   :   -0.077336431   -0.171078533   -0.181725275
 573   Q   :   -0.161605341    0.136616903    0.155538073
 574   Q   :    0.229761009    0.040503919    0.039651127
 575   Q   :   -0.071569526   -0.229073491   -0.059719179
 576   Q   :   -0.189807004    0.187330861    0.170033940
 577   Q   :    0.262295001    0.039821240   -0.119725237
 578   Q   :    0.223468929    0.075869000   -0.139742291
 579   Q   :   -0.083724199   -0.257495058    0.068646791
 580   Q   :   -0.146313530    0.183022248    0.074187377
 581   Q   :    0.193842679    0.129469846    0.069974422
 582   Q   :   -0.171887859   -0.146413973    0.179135667
 583   Q   :   -0.038128274    0.018107139   -0.244467713
 584   Q   :   -0.132075741   -0.271960840    0.024130119
 585   Q   :   -0.078764639    0.197438814   -0.184050951
 586   Q   :    0.220203352    0.068370239    0.158836722
 587   Q   :   -0.110572883    0.140183728   -0.229443865
 588   Q   :   -0.107119184   -0.032223919    0.251239407
 589   Q   :    0.211074594   -0.105414454   -0.027691690
 590   Q   :    0.082876557    0.261921559   -0.029594108
 591   Q   :   -0.197662371   -0.092589450   -0.113503051
 592   Q   :    0.123115216   -0.161145385    0.147310293
 593   Q   :   -0.034569513    0.028846031   -0.253803076
 594   Q   :    0.098959725    0.161143579    0.197275657
 595   Q   :   -0.070521220   -0.193893025    0.046845587
 596   Q   :    0.090382503   -0.160451987    0.233458577
 597   Q   :   -0.252449021    0.168637075   -0.024696517
 598   Q   :    0.171238039   -0.010397049   -0.208991688
 599   Q   :   -0.087677692   -0.098530313   -0.237002981
 600   Q   :   -0.099556215   -0.026449404    0.235757444
 601   Q   :    0.174548572    0.121995464   -0.005278305
 602   Q   :    0.015878051   -0.097512998   -0.269998255
 603   Q   :   -0.190996311   -0.098920213    0.204254736
 604   Q   :    0.180215601    0.198076232    0.064683451
 605   Q   :   -0.264043598   -0.112467670    0.054978962
 606   Q   :    0.191872047    0.009425304    0.167279146
 607   Q   :    0.066476415    0.100240886   -0.218604730
 608   Q   :    0.133686738   -0.048313533   -0.240938318
 609   Q   :   -0.000361055    0.218300803    0.139858498
 610   Q   :   -0.125183966   -0.171854610    0.092822013
 611   Q   :   -0.050622594   -0.096449168   -0.231937943
 612   Q   :    0.083913043    0.258971837    0.062398280
 613   Q   :   -0.026304628   -0.164519600    0.176282571
 614   Q   :    0.186112025   -0.140061374    0.203709443
 615   Q   :    0.040839476   -0.063359246   -0.283421331
 616   Q   :   -0.224766858    0.198117110    0.085096866
 617   Q   :   -0.269644372   -0.056058520   -0.068525034
 618   Q   :    0.207537591   -0.019054929   -0.133035140
 619   Q   :    0.066115285    0.074517183    0.201175344
 620   Q   :   -0.183649274    0.116317970    0.147252298
 621   Q   :    0.111136283    0.071583803   -0.238799886
 622   Q   :    0.088135450   -0.189063097    0.090688307
 623   Q   :   -0.037495209   -0.258217208   -0.091574553
 624   Q   :    0.219045480    0.104477683    0.092634182
 625   Q   :   -0.177190270    0.156802872   -0.017437572
 626   Q   :    0.101826248    0.029277996   -0.243097982
 627   Q   :   -0.086727604   -0.227504192    0.118426770
 628   Q   :   -0.020009060    0.191847606    0.122473667

Difference to translation invariance:
           :    0.0003864926   -0.0005207302    0.0005254024

Difference to rotation invariance:
           :    0.0175482609    0.0039523814   -0.0180331418

Norm of the cartesian gradient     ...    6.2564094903
RMS gradient                       ...    0.1441400661
MAX gradient                       ...    0.3172048842

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

Total SCF gradient time            ...      166.102 sec

One electron gradient       ....      21.520 sec  ( 13.0%)
RI-J Coulomb gradient       ....       8.754 sec  (  5.3%)
COSX gradient               ....     102.841 sec  ( 61.9%)
XC gradient                 ....      13.079 sec  (  7.9%)

Maximum memory used throughout the entire SCFGRAD-calculation: 711.2 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final015.orca.gbw
Electron density                                ... final015.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.396031, 21.766654 21.792472)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.00872      -2.48064       1.14816
Nuclear contribution   :     -9.03023       8.63847     -18.51274
                        -----------------------------------------
Total Dipole Moment    :     -9.03895       6.15783     -17.36458
                        -----------------------------------------
Magnitude (a.u.)       :     20.52194
Magnitude (Debye)      :     52.16263



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002412     0.001416     0.001240 
Rotational constants in MHz :    72.314490    42.449108    37.175653 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -2.602921   -18.409040    -8.688044 
x,y,z [Debye]:    -6.616100   -46.792062   -22.083252 

 

Timings for individual modules:

Sum of individual times         ...      748.024 sec (=  12.467 min)
GTO integral calculation        ...       11.761 sec (=   0.196 min)   1.6 %
SCF iterations                  ...      566.245 sec (=   9.437 min)  75.7 %
SCF Gradient evaluation         ...      170.018 sec (=   2.834 min)  22.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 35 seconds 506 msec
