
                                 *****************
                                 * 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 = final014.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.39  11.97  11.91  #1
| 28>   H  12.96  11.92  11.01  #2
| 29>   H  13  11.61  12.7  #3
| 30>   C  11.15  11.13  11.71  #4
| 31>   H  10.71  11.07  12.7  #5
| 32>   H  10.43  11.76  11.13  #6
| 33>   C  11.24  9.71  11  #7
| 34>   H  11.8  9.03  11.66  #8
| 35>   H  11.77  9.71  10.05  #9
| 36>   C  9.8  9.06  10.8  #10
| 37>   H  9.24  8.87  11.71  #11
| 38>   H  9.91  8.1  10.26  #12
| 39>   O  8.96  9.87  10.1  #13
| 40>   H  9.31  10.04  9.25  #14
| 41>   O  12.07  13.37  12.07  #15
| 42>   H  12.89  13.86  11.88  #16
| 43>   O  14.18  14.94  11.6  #17
| 44>   H  14.52  14.28  11.01  #18
| 45>   H  14.2  15.74  11.1  #19
| 46>   O  11.57  6.56  12.45  #20
| 47>   H  11.71  6.4  11.51  #21
| 48>   H  12.16  5.87  12.97  #22
| 49>   O  7.03  8.71  8.12  #23
| 50>   H  7.42  9.24  8.82  #24
| 51>   H  7.7  8.05  8.12  #25
| 52>   O  11.2  9.93  15.23  #26
| 53>   H  11.82  10.67  15.39  #27
| 54>   H  11.7  9.48  14.53  #28
| 55>   O  13.27  16.02  14.03  #29
| 56>   H  13.66  15.76  13.18  #30
| 57>   H  12.33  15.68  13.95  #31
| 58>   O  13.17  11.82  15.8  #32
| 59>   H  12.83  12.71  15.94  #33
| 60>   H  13.94  12.07  15.25  #34
| 61>   O  9  12.79  7.8  #35
| 62>   H  9.32  12.81  8.73  #36
| 63>   H  9.66  13.15  7.26  #37
| 64>   O  15.46  17.61  11.77  #38
| 65>   H  15.87  17.84  10.93  #39
| 66>   H  15.75  18.29  12.45  #40
| 67>   O  12.7  8.45  17.86  #41
| 68>   H  12.29  9.04  17.26  #42
| 69>   H  13.28  9.01  18.46  #43
| 70>   O  17.17  15.3  11.54  #44
| 71>   H  16.38  15.85  11.67  #45
| 72>   H  17.75  15.56  12.27  #46
| 73>   O  13.28  11.17  7.55  #47
| 74>   H  13.7  11.9  7.98  #48
| 75>   H  12.49  10.84  7.99  #49
| 76>   O  8.19  5.89  8.56  #50
| 77>   H  8.36  6.13  9.5  #51
| 78>   H  8.83  5.24  8.39  #52
| 79>   O  10.1  10.23  17.78  #53
| 80>   H  10.17  9.97  16.84  #54
| 81>   H  9.8  9.44  18.31  #55
| 82>   O  16.27  12.52  11.48  #56
| 83>   H  16.56  11.78  10.92  #57
| 84>   H  16.83  13.29  11.28  #58
| 85>   O  10.63  15.15  13.76  #59
| 86>   H  10.37  15.82  13.08  #60
| 87>   H  11.09  14.4  13.32  #61
| 88>   O  14.45  16.57  9.06  #62
| 89>   H  15.19  17.14  8.88  #63
| 90>   H  14.75  15.72  8.63  #64
| 91>   O  14.47  17.84  16.19  #65
| 92>   H  13.6  17.69  15.81  #66
| 93>   H  14.92  18.33  15.48  #67
| 94>   O  10.26  14.22  10.33  #68
| 95>   H  10.83  13.7  10.94  #69
| 96>   H  9.48  14.46  10.77  #70
| 97>   O  11.1  4.87  9.02  #71
| 98>   H  10.94  4.64  8.07  #72
| 99>   H  11.72  5.62  9.04  #73
|100>   O  12.98  4.81  14.02  #74
|101>   H  13.99  4.75  13.86  #75
|102>   H  12.91  5.27  14.89  #76
|103>   O  9.63  3.81  12.39  #77
|104>   H  10.46  4.33  12.38  #78
|105>   H  8.97  4.46  12.18  #79
|106>   O  9.77  7.59  14.63  #80
|107>   H  10.34  7.39  13.87  #81
|108>   H  9.99  8.52  14.6  #82
|109>   O  14.04  6.05  10.64  #83
|110>   H  13.89  6.32  9.69  #84
|111>   H  14.61  6.71  10.99  #85
|112>   O  7.02  11.13  6.25  #86
|113>   H  7.2  10.28  6.67  #87
|114>   H  7.12  11.83  6.92  #88
|115>   O  10.31  10.28  7.76  #89
|116>   H  9.67  10.87  7.3  #90
|117>   H  10.69  9.67  7.14  #91
|118>   O  7.19  7.52  13.2  #92
|119>   H  8  7.77  13.71  #93
|120>   H  6.77  8.37  12.98  #94
|121>   O  15.1  14.74  15.9  #95
|122>   H  14.38  15.17  15.42  #96
|123>   H  14.93  14.84  16.86  #97
|124>   O  11.12  14.17  16.4  #98
|125>   H  10.29  13.76  16.27  #99
|126>   H  11.13  14.81  15.65  #100
|127>   O  7.5  11.46  11.88  #101
|128>   H  7.09  12.09  11.29  #102
|129>   H  8.1  10.99  11.29  #103
|130>   O  13.05  8.63  13.52  #104
|131>   H  13.55  8.42  14.33  #105
|132>   H  12.54  7.82  13.29  #106
|133>   Q  0.6645  5.39$  2.92$  12.43$
|134>   Q  0.6645  6.36$  3.95$  11.92$
|135>   Q  -1.3290  6.16$  3.21$  12.21$
|136>   Q  0.6645  12.01$  7.13$  2.93$
|137>   Q  0.6645  12.25$  7.8$  4.22$
|138>   Q  -1.3290  12.21$  7.77$  3.41$
|139>   Q  0.6645  19.91$  5.75$  14.32$
|140>   Q  0.6645  19.69$  7.28$  14.03$
|141>   Q  -1.3290  19.84$  6.58$  14.51$
|142>   Q  0.6645  15.95$  13.43$  14.57$
|143>   Q  0.6645  16.16$  12.5$  13.35$
|144>   Q  -1.3290  16.24$  12.74$  14.15$
|145>   Q  0.6645  20.92$  10.23$  13.27$
|146>   Q  0.6645  21.8$  9.85$  14.47$
|147>   Q  -1.3290  21.28$  10.34$  14.02$
|148>   Q  0.6645  17.57$  15.17$  9.79$
|149>   Q  0.6645  17.34$  15.63$  8.27$
|150>   Q  -1.3290  17.76$  15.32$  8.95$
|151>   Q  0.6645  11.12$  14.23$  19.57$
|152>   Q  0.6645  11.53$  13.91$  18.03$
|153>   Q  -1.3290  11.58$  13.88$  18.93$
|154>   Q  0.6645  5.69$  10.3$  11.51$
|155>   Q  0.6645  4.43$  9.61$  11.72$
|156>   Q  -1.3290  5.18$  9.66$  11.42$
|157>   Q  0.6645  10.92$  21.82$  14.1$
|158>   Q  0.6645  10.37$  20.44$  14.07$
|159>   Q  -1.3290  11$  20.99$  14.13$
|160>   Q  0.6645  7.49$  9.61$  19.97$
|161>   Q  0.6645  6.3$  10.05$  19.02$
|162>   Q  -1.3290  6.87$  9.48$  19.38$
|163>   Q  0.6645  10.06$  18.85$  18.76$
|164>   Q  0.6645  9.15$  18.43$  19.96$
|165>   Q  -1.3290  9.63$  18.97$  19.49$
|166>   Q  0.6645  10.92$  20.81$  17.07$
|167>   Q  0.6645  11.15$  19.91$  15.84$
|168>   Q  -1.3290  11.14$  20.07$  16.68$
|169>   Q  0.6645  15.6$  12.54$  9.16$
|170>   Q  0.6645  15.34$  13.4$  7.84$
|171>   Q  -1.3290  15.15$  13.05$  8.59$
|172>   Q  0.6645  17.79$  7.06$  18.14$
|173>   Q  0.6645  16.91$  6.39$  17.01$
|174>   Q  -1.3290  17.32$  6.47$  17.78$
|175>   Q  0.6645  8.17$  2.6$  17.49$
|176>   Q  0.6645  9.76$  2.33$  17.44$
|177>   Q  -1.3290  9.01$  2.66$  17.75$
|178>   Q  0.6645  14.88$  5.21$  3.82$
|179>   Q  0.6645  15.54$  4.63$  5.21$
|180>   Q  -1.3290  15.11$  5.2$  4.66$
|181>   Q  0.6645  17.26$  18.51$  14.37$
|182>   Q  0.6645  16.66$  19.95$  14.72$
|183>   Q  -1.3290  16.78$  19.23$  14.27$
|184>   Q  0.6645  2.81$  4.05$  9.2$
|185>   Q  0.6645  4.08$  4.62$  8.62$
|186>   Q  -1.3290  3.42$  4.11$  8.62$
|187>   Q  0.6645  17.49$  3.49$  6.08$
|188>   Q  0.6645  16.45$  4.25$  6.87$
|189>   Q  -1.3290  16.7$  3.68$  6.31$
|190>   Q  0.6645  19.94$  12.75$  8.62$
|191>   Q  0.6645  19.48$  14.21$  8.94$
|192>   Q  -1.3290  20.03$  13.55$  8.91$
|193>   Q  0.6645  4.66$  10.24$  2.31$
|194>   Q  0.6645  4.64$  11.32$  3.37$
|195>   Q  -1.3290  4.77$  11.01$  2.59$
|196>   Q  0.6645  14.14$  9.07$  20.47$
|197>   Q  0.6645  13.15$  10.19$  20.24$
|198>   Q  -1.3290  13.78$  9.66$  20.02$
|199>   Q  0.6645  9.34$  20.78$  11.19$
|200>   Q  0.6645  10.81$  20.23$  11.27$
|201>   Q  -1.3290  9.99$  20.31$  10.95$
|202>   Q  0.6645  6.68$  15.06$  7.49$
|203>   Q  0.6645  7.84$  14.27$  8.06$
|204>   Q  -1.3290  7.33$  14.9$  7.99$
|205>   Q  0.6645  17.63$  22.04$  12.75$
|206>   Q  0.6645  17.13$  20.63$  12.84$
|207>   Q  -1.3290  17.23$  21.35$  12.47$
|208>   Q  0.6645  14.06$  17.5$  5.65$
|209>   Q  0.6645  15.45$  18.19$  5.59$
|210>   Q  -1.3290  14.91$  17.55$  5.66$
|211>   Q  0.6645  13.69$  4.77$  5.67$
|212>   Q  0.6645  13.6$  3.71$  6.93$
|213>   Q  -1.3290  13.3$  4.32$  6.34$
|214>   Q  0.6645  18.64$  17.74$  16.32$
|215>   Q  0.6645  19.72$  18.65$  15.67$
|216>   Q  -1.3290  19.33$  17.93$  15.88$
|217>   Q  0.6645  20.96$  9.17$  11.36$
|218>   Q  0.6645  20.19$  10.51$  11.36$
|219>   Q  -1.3290  20.3$  9.7$  11.57$
|220>   Q  0.6645  16.69$  9.8$  9.09$
|221>   Q  0.6645  15.89$  9.74$  10.36$
|222>   Q  -1.3290  16.34$  10.11$  9.79$
|223>   Q  0.6645  3.7$  13.47$  4.57$
|224>   Q  0.6645  4.53$  14.34$  3.65$
|225>   Q  -1.3290  3.93$  14.21$  4.25$
|226>   Q  0.6645  13.24$  2.49$  8.75$
|227>   Q  0.6645  13.18$  1.82$  7.35$
|228>   Q  -1.3290  13.54$  2.26$  7.99$
|229>   Q  0.6645  12.99$  20.89$  13.34$
|230>   Q  0.6645  14.18$  21.36$  12.48$
|231>   Q  -1.3290  13.7$  21.35$  13.15$
|232>   Q  0.6645  12.86$  11.57$  5.88$
|233>   Q  0.6645  13.31$  12.04$  4.5$
|234>   Q  -1.3290  12.76$  11.95$  5.12$
|235>   Q  0.6645  4.47$  12.92$  15.02$
|236>   Q  0.6645  5.97$  13.14$  14.93$
|237>   Q  -1.3290  5.29$  12.75$  15.2$
|238>   Q  0.6645  20.21$  5.97$  7.96$
|239>   Q  0.6645  19.67$  4.6$  7.95$
|240>   Q  -1.3290  19.59$  5.41$  8.12$
|241>   Q  0.6645  13.27$  1.35$  14.16$
|242>   Q  0.6645  12.98$  2.83$  14.29$
|243>   Q  -1.3290  13.02$  2.05$  14.57$
|244>   Q  0.6645  14.22$  20.79$  16.5$
|245>   Q  0.6645  14.12$  21.23$  15.1$
|246>   Q  -1.3290  14.54$  20.98$  15.78$
|247>   Q  0.6645  7.42$  7.24$  2.28$
|248>   Q  0.6645  8.01$  6.78$  0.91$
|249>   Q  -1.3290  8.01$  6.9$  1.76$
|250>   Q  0.6645  15.65$  8.74$  3.76$
|251>   Q  0.6645  15.54$  10.12$  3.18$
|252>   Q  -1.3290  15.78$  9.32$  3.16$
|253>   Q  0.6645  18.57$  14.15$  17.17$
|254>   Q  0.6645  17.44$  15.22$  17.13$
|255>   Q  -1.3290  18.08$  14.77$  17.47$
|256>   Q  0.6645  8.1$  3.5$  3.07$
|257>   Q  0.6645  8$  5.06$  2.7$
|258>   Q  -1.3290  7.73$  4.3$  3.03$
|259>   Q  0.6645  16.29$  14.35$  4.23$
|260>   Q  0.6645  17.44$  13.37$  4.56$
|261>   Q  -1.3290  16.6$  13.65$  4.51$
|262>   Q  0.6645  16.01$  5.5$  14.07$
|263>   Q  0.6645  15.81$  4.5$  12.85$
|264>   Q  -1.3290  15.73$  4.77$  13.67$
|265>   Q  0.6645  6.07$  8.97$  3.73$
|266>   Q  0.6645  5.32$  7.6$  3.94$
|267>   Q  -1.3290  5.65$  8.26$  3.49$
|268>   Q  0.6645  17.46$  18.25$  9.31$
|269>   Q  0.6645  16.41$  19.36$  9.61$
|270>   Q  -1.3290  16.66$  18.56$  9.47$
|271>   Q  0.6645  6.08$  1.56$  8.25$
|272>   Q  0.6645  7.5$  2.23$  8.55$
|273>   Q  -1.3290  6.82$  1.96$  8.06$
|274>   Q  0.6645  19.6$  10.05$  14.77$
|275>   Q  0.6645  18.23$  10.12$  15.36$
|276>   Q  -1.3290  18.9$  9.72$  15.07$
|277>   Q  0.6645  7.71$  -0.23$  6$
|278>   Q  0.6645  6.96$  1.02$  6.22$
|279>   Q  -1.3290  7.38$  0.46$  5.72$
|280>   Q  0.6645  11.11$  10.76$  19.49$
|281>   Q  0.6645  11.92$  12.01$  19.85$
|282>   Q  -1.3290  11.55$  11.27$  19.98$
|283>   Q  0.6645  8.94$  18.33$  15.29$
|284>   Q  0.6645  8.26$  18.05$  16.65$
|285>   Q  -1.3290  8.8$  17.9$  16$
|286>   Q  0.6645  10.49$  20.71$  8.79$
|287>   Q  0.6645  11.66$  20.62$  7.86$
|288>   Q  -1.3290  10.97$  20.97$  8.16$
|289>   Q  0.6645  10.7$  8.22$  5.54$
|290>   Q  0.6645  11.88$  7.72$  6.52$
|291>   Q  -1.3290  11.46$  8.25$  6.01$
|292>   Q  0.6645  10.51$  11.94$  2.07$
|293>   Q  0.6645  11.13$  11.45$  3.33$
|294>   Q  -1.3290  10.65$  11.39$  2.63$
|295>   Q  0.6645  9.37$  6.93$  4.82$
|296>   Q  0.6645  8.88$  8.41$  4.7$
|297>   Q  -1.3290  9.08$  7.67$  5.07$
|298>   Q  0.6645  0.57$  4.96$  10.71$
|299>   Q  0.6645  1.97$  4.69$  11.25$
|300>   Q  -1.3290  1.35$  4.65$  10.68$
|301>   Q  0.6645  12.89$  5.98$  7.54$
|302>   Q  0.6645  13.78$  7.3$  7.8$
|303>   Q  -1.3290  13.14$  6.71$  7.93$
|304>   Q  0.6645  6.42$  5.87$  10.62$
|305>   Q  0.6645  7.12$  6.49$  11.99$
|306>   Q  -1.3290  6.94$  5.89$  11.31$
|307>   Q  0.6645  1.68$  11.87$  12.12$
|308>   Q  0.6645  0.32$  12.08$  11.36$
|309>   Q  -1.3290  1.17$  12.05$  11.46$
|310>   Q  0.6645  15.5$  16.06$  21.26$
|311>   Q  0.6645  15.69$  15.11$  19.97$
|312>   Q  -1.3290  15.92$  15.67$  20.56$
|313>   Q  0.6645  4.91$  11.63$  18.3$
|314>   Q  0.6645  5.6$  11.69$  16.88$
|315>   Q  -1.3290  5.58$  11.61$  17.75$
|316>   Q  0.6645  2.09$  9$  16.04$
|317>   Q  0.6645  0.63$  8.89$  16.54$
|318>   Q  -1.3290  1.28$  9.24$  16.12$
|319>   Q  0.6645  19.84$  18.07$  10.2$
|320>   Q  0.6645  19.86$  19.14$  9.05$
|321>   Q  -1.3290  19.6$  18.43$  9.47$
|322>   Q  0.6645  4.68$  15.41$  7.17$
|323>   Q  0.6645  4.72$  15.07$  5.64$
|324>   Q  -1.3290  4.99$  15.42$  6.38$
|325>   Q  0.6645  13.75$  14.23$  19.13$
|326>   Q  0.6645  15.06$  13.51$  18.73$
|327>   Q  -1.3290  14.53$  14.18$  18.82$
|328>   Q  0.6645  7.08$  2.13$  13.92$
|329>   Q  0.6645  6.99$  1.38$  15.2$
|330>   Q  -1.3290  7.2$  1.46$  14.41$
|331>   Q  0.6645  2.56$  12.1$  8.75$
|332>   Q  0.6645  3.99$  12.76$  8.51$
|333>   Q  -1.3290  3.24$  12.39$  8.3$
|334>   Q  0.6645  21.28$  16.76$  11.91$
|335>   Q  0.6645  20.94$  18.14$  12.21$
|336>   Q  -1.3290  20.78$  17.42$  11.87$
|337>   Q  0.6645  13.42$  2.23$  16.64$
|338>   Q  0.6645  14.16$  2.09$  18.05$
|339>   Q  -1.3290  13.5$  2.26$  17.53$
|340>   Q  0.6645  9.38$  0.89$  5.88$
|341>   Q  0.6645  10.16$  0.29$  7.09$
|342>   Q  -1.3290  9.93$  0.91$  6.54$
|343>   Q  0.6645  8.6$  10.67$  3.33$
|344>   Q  0.6645  7.61$  10.76$  4.41$
|345>   Q  -1.3290  8$  10.37$  3.82$
|346>   Q  0.6645  7.43$  5.87$  5.74$
|347>   Q  0.6645  7.27$  4.67$  4.9$
|348>   Q  -1.3290  7.16$  5.1$  5.61$
|349>   Q  0.6645  10.61$  5.03$  3.58$
|350>   Q  0.6645  10.26$  4.55$  5.03$
|351>   Q  -1.3290  10.3$  5.07$  4.35$
|352>   Q  0.6645  9.42$  2.95$  6.63$
|353>   Q  0.6645  8.52$  4.06$  6.47$
|354>   Q  -1.3290  9.23$  3.75$  6.68$
|355>   Q  0.6645  7.78$  15.98$  11.69$
|356>   Q  0.6645  8.18$  14.73$  12.58$
|357>   Q  -1.3290  8.07$  15.2$  11.87$
|358>   Q  0.6645  17.25$  7.65$  5.31$
|359>   Q  0.6645  15.93$  6.97$  5.51$
|360>   Q  -1.3290  16.46$  7.66$  5.45$
|361>   Q  0.6645  12.11$  3.21$  3.62$
|362>   Q  0.6645  12.08$  3.34$  5$
|363>   Q  -1.3290  12.01$  2.89$  4.33$
|364>   Q  0.6645  8.32$  19.47$  5.65$
|365>   Q  0.6645  9.03$  19.79$  7.03$
|366>   Q  -1.3290  8.42$  19.81$  6.44$
|367>   Q  0.6645  6.16$  1.53$  11.13$
|368>   Q  0.6645  5$  0.84$  10.63$
|369>   Q  -1.3290  5.81$  0.87$  10.85$
|370>   Q  0.6645  3.31$  8.52$  13.15$
|371>   Q  0.6645  2.02$  8.91$  12.06$
|372>   Q  -1.3290  2.71$  9.02$  12.67$
|373>   Q  0.6645  5.72$  15.15$  12.43$
|374>   Q  0.6645  4.2$  15.05$  12.76$
|375>   Q  -1.3290  4.92$  14.78$  12.5$
|376>   Q  0.6645  1.94$  5.24$  5.46$
|377>   Q  0.6645  2.77$  5.15$  6.68$
|378>   Q  -1.3290  2.35$  5.56$  6.09$
|379>   Q  0.6645  13.25$  20.57$  9.04$
|380>   Q  0.6645  12.6$  21.57$  10.22$
|381>   Q  -1.3290  13.16$  20.94$  9.84$
|382>   Q  0.6645  9.16$  10.28$  21.71$
|383>   Q  0.6645  9.59$  11.32$  20.77$
|384>   Q  -1.3290  9.03$  10.94$  21.23$
|385>   Q  0.6645  2.92$  3.15$  12.52$
|386>   Q  0.6645  3.18$  1.73$  12.71$
|387>   Q  -1.3290  3.33$  2.47$  12.35$
|388>   Q  0.6645  8.56$  18.72$  10.56$
|389>   Q  0.6645  8.15$  17.91$  9.43$
|390>   Q  -1.3290  8.19$  18.08$  10.24$
|391>   Q  0.6645  17.84$  6.71$  15.03$
|392>   Q  0.6645  16.33$  7.36$  15.23$
|393>   Q  -1.3290  16.94$  6.73$  15.15$
|394>   Q  0.6645  6.22$  14.85$  17.28$
|395>   Q  0.6645  5.45$  16.07$  16.59$
|396>   Q  -1.3290  5.59$  15.42$  17.16$
|397>   Q  0.6645  16.63$  14.7$  6.36$
|398>   Q  0.6645  15.76$  15.94$  6.61$
|399>   Q  -1.3290  16.08$  15.18$  6.79$
|400>   Q  0.6645  4.16$  17.59$  15.09$
|401>   Q  0.6645  5.3$  18.54$  15.67$
|402>   Q  -1.3290  4.92$  17.81$  15.41$
|403>   Q  0.6645  15.47$  8.89$  16.38$
|404>   Q  0.6645  14.28$  8.02$  16.85$
|405>   Q  -1.3290  14.91$  8.28$  16.35$
|406>   Q  0.6645  10.46$  9.4$  1.48$
|407>   Q  0.6645  9.39$  8.63$  1.36$
|408>   Q  -1.3290  10$  8.95$  1.01$
|409>   Q  0.6645  12.84$  5.34$  17.04$
|410>   Q  0.6645  12.27$  6.68$  17.13$
|411>   Q  -1.3290  12.47$  5.97$  16.72$
|412>   Q  0.6645  5.45$  18.13$  8.72$
|413>   Q  0.6645  6.23$  17.81$  9.97$
|414>   Q  -1.3290  5.59$  17.75$  9.46$
|415>   Q  0.6645  20.34$  12.12$  17.6$
|416>   Q  0.6645  19.94$  12.34$  16.1$
|417>   Q  -1.3290  20.06$  12.56$  16.91$
|418>   Q  0.6645  8.81$  1.66$  11.52$
|419>   Q  0.6645  7.91$  0.54$  11.06$
|420>   Q  -1.3290  8.63$  0.91$  11.18$
|421>   Q  0.6645  8.88$  11.9$  16.83$
|422>   Q  0.6645  8.13$  13.08$  17.23$
|423>   Q  -1.3290  8.56$  12.67$  16.69$
|424>   Q  0.6645  13.02$  8.63$  1.73$
|425>   Q  0.6645  14.17$  9$  0.91$
|426>   Q  -1.3290  13.46$  8.62$  1.02$
|427>   Q  0.6645  7.96$  17.18$  6.25$
|428>   Q  0.6645  6.55$  16.52$  5.84$
|429>   Q  -1.3290  7.32$  16.94$  5.73$
|430>   Q  0.6645  10$  13.84$  21.38$
|431>   Q  0.6645  8.75$  13.77$  20.36$
|432>   Q  -1.3290  9.46$  14.14$  20.77$
|433>   Q  0.6645  6.43$  11.8$  1.54$
|434>   Q  0.6645  7.46$  11.86$  0.44$
|435>   Q  -1.3290  6.99$  12.18$  1.05$
|436>   Q  0.6645  20.39$  10.76$  7.15$
|437>   Q  0.6645  19.02$  10.12$  7.65$
|438>   Q  -1.3290  19.58$  10.76$  7.43$
|439>   Q  0.6645  6.64$  10.74$  14.9$
|440>   Q  0.6645  7.15$  9.36$  15.5$
|441>   Q  -1.3290  7.12$  10.04$  14.97$
|442>   Q  0.6645  17.88$  8.74$  13.6$
|443>   Q  0.6645  18.58$  8.7$  12.25$
|444>   Q  -1.3290  18.03$  8.42$  12.85$
|445>   Q  0.6645  2.22$  14.64$  15.38$
|446>   Q  0.6645  2.23$  13.37$  14.58$
|447>   Q  -1.3290  2.09$  14.21$  14.69$
|448>   Q  0.6645  8.42$  13.38$  14.75$
|449>   Q  0.6645  7.96$  12.61$  13.46$
|450>   Q  -1.3290  7.96$  13.25$  14.03$
|451>   Q  0.6645  6.05$  14.05$  9.83$
|452>   Q  0.6645  5.14$  13.54$  10.93$
|453>   Q  -1.3290  5.55$  13.5$  10.19$
|454>   Q  0.6645  1.49$  13.81$  10.52$
|455>   Q  0.6645  0.46$  14.32$  9.48$
|456>   Q  -1.3290  1.14$  14.38$  9.99$
|457>   Q  0.6645  4.34$  16.24$  9.39$
|458>   Q  0.6645  3.23$  15.22$  9.56$
|459>   Q  -1.3290  3.68$  15.77$  9.11$
|460>   Q  0.6645  6.62$  12.97$  18.64$
|461>   Q  0.6645  6.8$  14.16$  19.48$
|462>   Q  -1.3290  7.05$  13.62$  18.94$
|463>   Q  0.6645  6.49$  20.59$  11.98$
|464>   Q  0.6645  6.95$  21.52$  13.07$
|465>   Q  -1.3290  6.92$  20.81$  12.67$
|466>   Q  0.6645  9.64$  7.18$  18.45$
|467>   Q  0.6645  10.76$  7.62$  19.43$
|468>   Q  -1.3290  9.96$  7.61$  19.11$
|469>   Q  0.6645  11.84$  1.84$  11.17$
|470>   Q  0.6645  10.85$  0.65$  11.34$
|471>   Q  -1.3290  11.62$  1.01$  11.27$
|472>   Q  0.6645  18.51$  8.01$  7.2$
|473>   Q  0.6645  18.29$  8.03$  8.75$
|474>   Q  -1.3290  18.16$  8.26$  7.94$
|475>   Q  0.6645  1.48$  11.25$  14.26$
|476>   Q  0.6645  2.52$  10.77$  13.54$
|477>   Q  -1.3290  2.1$  11.39$  13.83$
|478>   Q  0.6645  10.23$  5.51$  16.98$
|479>   Q  0.6645  9.24$  6.3$  16.13$
|480>   Q  -1.3290  9.49$  5.86$  16.78$
|481>   Q  0.6645  16.03$  5.12$  10.63$
|482>   Q  0.6645  17.28$  4.35$  11.04$
|483>   Q  -1.3290  16.66$  4.91$  11.15$
|484>   Q  0.6645  17.74$  5.77$  7.9$
|485>   Q  0.6645  16.76$  6.97$  7.87$
|486>   Q  -1.3290  16.98$  6.14$  7.88$
|487>   Q  0.6645  10.84$  15.97$  17.75$
|488>   Q  0.6645  10.52$  17.41$  17.24$
|489>   Q  -1.3290  10.87$  16.83$  17.78$
|490>   Q  0.6645  3.87$  0.85$  8.24$
|491>   Q  0.6645  3.71$  2.23$  9.06$
|492>   Q  -1.3290  3.63$  1.37$  8.91$
|493>   Q  0.6645  0.32$  9.75$  7.96$
|494>   Q  0.6645  0.6$  10.55$  6.7$
|495>   Q  -1.3290  0.28$  9.9$  7.13$
|496>   Q  0.6645  8.77$  16.45$  8.14$
|497>   Q  0.6645  10.12$  17.21$  7.92$
|498>   Q  -1.3290  9.28$  17.1$  7.93$
|499>   Q  0.6645  15.18$  21.46$  9.61$
|500>   Q  0.6645  16.5$  21.46$  10.54$
|501>   Q  -1.3290  16.02$  21.34$  9.82$
|502>   Q  0.6645  2.41$  11.05$  16.73$
|503>   Q  0.6645  2.67$  12.49$  17.22$
|504>   Q  -1.3290  2.37$  11.72$  17.26$
|505>   Q  0.6645  18.55$  17.67$  7.59$
|506>   Q  0.6645  18.45$  16.98$  6.13$
|507>   Q  -1.3290  18.28$  17.57$  6.77$
|508>   Q  0.6645  3.39$  11.35$  5.16$
|509>   Q  0.6645  4.86$  11.5$  5.8$
|510>   Q  -1.3290  4.25$  11.5$  5.19$
|511>   Q  0.6645  9.67$  18.76$  12.98$
|512>   Q  0.6645  8.38$  19.66$  13.23$
|513>   Q  -1.3290  9.07$  19.16$  13.44$
|514>   Q  0.6645  6.68$  7.08$  16.94$
|515>   Q  0.6645  6.89$  8.48$  17.61$
|516>   Q  -1.3290  6.7$  7.95$  16.97$
|517>   Q  0.6645  19.24$  14.34$  14.25$
|518>   Q  0.6645  18.21$  13.24$  14.23$
|519>   Q  -1.3290  18.99$  13.54$  14.25$
|520>   Q  0.6645  18.06$  6.48$  10.94$
|521>   Q  0.6645  19.04$  6.29$  9.76$
|522>   Q  -1.3290  18.65$  6.73$  10.38$
|523>   Q  0.6645  9.82$  15$  5.16$
|524>   Q  0.6645  8.87$  15.99$  4.61$
|525>   Q  -1.3290  9.56$  15.55$  4.57$
|526>   Q  0.6645  0.08$  7.37$  11.26$
|527>   Q  0.6645  0.71$  7.94$  10.11$
|528>   Q  -1.3290  0.6$  7.88$  10.92$
|529>   Q  0.6645  9.95$  17.19$  11.42$
|530>   Q  0.6645  11.51$  17.51$  12$
|531>   Q  -1.3290  10.59$  17.39$  12.01$
|532>   Q  0.6645  1.71$  4.72$  14.11$
|533>   Q  0.6645  2.87$  5.63$  13.65$
|534>   Q  -1.3290  2.22$  5.1$  13.52$
|535>   Q  0.6645  4.5$  8.31$  2.05$
|536>   Q  0.6645  3.02$  8.39$  1.85$
|537>   Q  -1.3290  3.8$  8.49$  1.63$
|538>   Q  0.6645  14.59$  9.66$  7.82$
|539>   Q  0.6645  15.31$  8.69$  6.88$
|540>   Q  -1.3290  14.83$  8.9$  7.55$
|541>   Q  0.6645  4.26$  7.7$  14.74$
|542>   Q  0.6645  5.06$  7.18$  13.64$
|543>   Q  -1.3290  4.37$  7.39$  13.98$
|544>   Q  0.6645  11.33$  14.53$  7.24$
|545>   Q  0.6645  11.63$  13.7$  6.06$
|546>   Q  -1.3290  11.14$  14.1$  6.56$
|547>   Q  0.6645  4.09$  6.06$  5.43$
|548>   Q  0.6645  5.49$  5.47$  5.03$
|549>   Q  -1.3290  4.81$  5.99$  4.94$
|550>   Q  0.6645  13.19$  19.35$  11.17$
|551>   Q  0.6645  13.81$  18.3$  11.9$
|552>   Q  -1.3290  13.2$  18.82$  11.81$
|553>   Q  0.6645  2.38$  9.89$  8.83$
|554>   Q  0.6645  1.6$  10.43$  10.18$
|555>   Q  -1.3290  1.68$  10.17$  9.31$
|556>   Q  0.6645  4.96$  9.07$  16.28$
|557>   Q  0.6645  3.91$  8.48$  17.16$
|558>   Q  -1.3290  4.17$  8.73$  16.45$
|559>   Q  0.6645  11.36$  17.3$  5.27$
|560>   Q  0.6645  11.93$  18.69$  4.97$
|561>   Q  -1.3290  11.88$  17.95$  5.39$
|562>   Q  0.6645  12.91$  19.25$  6.81$
|563>   Q  0.6645  13.51$  20.7$  6.73$
|564>   Q  -1.3290  13.21$  19.99$  7.13$
|565>   Q  0.6645  14.14$  16.63$  19.08$
|566>   Q  0.6645  12.78$  17.26$  18.66$
|567>   Q  -1.3290  13.47$  17.17$  19.13$
|568>   Q  0.6645  6.59$  14.77$  2.81$
|569>   Q  0.6645  6.7$  13.36$  2.34$
|570>   Q  -1.3290  6.42$  13.96$  2.83$
|571>   Q  0.6645  7.88$  4.97$  17.77$
|572>   Q  0.6645  6.71$  5.43$  18.61$
|573>   Q  -1.3290  7.08$  4.9$  18.05$
|574>   Q  0.6645  16.82$  3.26$  14.55$
|575>   Q  0.6645  17.01$  2.03$  15.61$
|576>   Q  -1.3290  17.24$  2.63$  15.01$
|577>   Q  0.6645  16.21$  17.8$  17$
|578>   Q  0.6645  17.1$  18$  18.22$
|579>   Q  -1.3290  16.94$  17.8$  17.44$
|580>   Q  0.6645  20$  12.96$  12.33$
|581>   Q  0.6645  20$  12.92$  10.71$
|582>   Q  -1.3290  20.05$  12.62$  11.53$
|583>   Q  0.6645  18.55$  9.31$  18.79$
|584>   Q  0.6645  18.68$  9.48$  17.26$
|585>   Q  -1.3290  18.66$  9.06$  18$
|586>   Q  0.6645  4.96$  6.92$  9.08$
|587>   Q  0.6645  6.12$  5.99$  8.33$
|588>   Q  -1.3290  5.4$  6.16$  8.82$
|589>   Q  0.6645  12.39$  16.35$  8.76$
|590>   Q  0.6645  11.1$  15.63$  9.2$
|591>   Q  -1.3290  11.62$  16.04$  8.66$
|592>   Q  0.6645  13.31$  4.25$  10.9$
|593>   Q  0.6645  11.93$  3.96$  10.31$
|594>   Q  -1.3290  12.63$  3.79$  10.7$
|595>   Q  0.6645  6.14$  17.46$  13.7$
|596>   Q  0.6645  7.42$  17.63$  13.08$
|597>   Q  -1.3290  6.65$  17.45$  13.04$
|598>   Q  0.6645  12.81$  20.15$  18.16$
|599>   Q  0.6645  14.12$  19.32$  18.27$
|600>   Q  -1.3290  13.66$  20.01$  18.17$
|601>   Q  0.6645  19.23$  12.14$  4.58$
|602>   Q  0.6645  19.05$  12.13$  6.05$
|603>   Q  -1.3290  19.1$  12.49$  5.31$
|604>   Q  0.6645  20.27$  6.19$  11.39$
|605>   Q  0.6645  21$  5.4$  12.4$
|606>   Q  -1.3290  20.95$  5.9$  11.73$
|607>   Q  0.6645  16.18$  8.07$  12.08$
|608>   Q  0.6645  14.75$  8.48$  12.48$
|609>   Q  -1.3290  15.35$  8.2$  11.96$
|610>   Q  0.6645  16.47$  11.16$  16.93$
|611>   Q  0.6645  16.08$  11.19$  15.5$
|612>   Q  -1.3290  16.32$  10.82$  16.19$
|613>   Q  0.6645  1.09$  12.73$  5.92$
|614>   Q  0.6645  2.34$  12.08$  6.64$
|615>   Q  -1.3290  1.69$  12.13$  6.07$
|616>   Q  0.6645  15.16$  11.35$  18.77$
|617>   Q  0.6645  16.61$  11.57$  19.24$
|618>   Q  -1.3290  15.97$  11.68$  18.7$
|619>   Q  0.6645  15.36$  12.43$  3.66$
|620>   Q  0.6645  14.35$  12.45$  2.57$
|621>   Q  -1.3290  14.78$  12.1$  3.18$
|622>   Q  0.6645  10.06$  2.12$  13.85$
|623>   Q  0.6645  9.05$  1.12$  14.68$
|624>   Q  -1.3290  9.83$  1.45$  14.36$
|625>   Q  0.6645  5.66$  1.66$  17.32$
|626>   Q  0.6645  6.14$  3.24$  17.07$
|627>   Q  -1.3290  6.05$  2.37$  16.96$
|628>   Q  0.6645  4.58$  9.6$  9.25$
|629>   Q  0.6645  4.47$  9.14$  7.79$
|630>   Q  -1.3290  4.26$  9.21$  8.58$
|631>   Q  0.6645  18.13$  13.36$  19.33$
|632>   Q  0.6645  18.8$  12.58$  20.47$
|633>   Q  -1.3290  18.24$  13.11$  20.14$
|634>   Q  0.6645  19.36$  16.37$  14.43$
|635>   Q  0.6645  19.44$  16.54$  12.95$
|636>   Q  -1.3290  19.17$  16.19$  13.66$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.390000   11.970000   11.910000
  H     12.960000   11.920000   11.010000
  H     13.000000   11.610000   12.700000
  C     11.150000   11.130000   11.710000
  H     10.710000   11.070000   12.700000
  H     10.430000   11.760000   11.130000
  C     11.240000    9.710000   11.000000
  H     11.800000    9.030000   11.660000
  H     11.770000    9.710000   10.050000
  C      9.800000    9.060000   10.800000
  H      9.240000    8.870000   11.710000
  H      9.910000    8.100000   10.260000
  O      8.960000    9.870000   10.100000
  H      9.310000   10.040000    9.250000
  O     12.070000   13.370000   12.070000
  H     12.890000   13.860000   11.880000
  O     14.180000   14.940000   11.600000
  H     14.520000   14.280000   11.010000
  H     14.200000   15.740000   11.100000
  O     11.570000    6.560000   12.450000
  H     11.710000    6.400000   11.510000
  H     12.160000    5.870000   12.970000
  O      7.030000    8.710000    8.120000
  H      7.420000    9.240000    8.820000
  H      7.700000    8.050000    8.120000
  O     11.200000    9.930000   15.230000
  H     11.820000   10.670000   15.390000
  H     11.700000    9.480000   14.530000
  O     13.270000   16.020000   14.030000
  H     13.660000   15.760000   13.180000
  H     12.330000   15.680000   13.950000
  O     13.170000   11.820000   15.800000
  H     12.830000   12.710000   15.940000
  H     13.940000   12.070000   15.250000
  O      9.000000   12.790000    7.800000
  H      9.320000   12.810000    8.730000
  H      9.660000   13.150000    7.260000
  O     15.460000   17.610000   11.770000
  H     15.870000   17.840000   10.930000
  H     15.750000   18.290000   12.450000
  O     12.700000    8.450000   17.860000
  H     12.290000    9.040000   17.260000
  H     13.280000    9.010000   18.460000
  O     17.170000   15.300000   11.540000
  H     16.380000   15.850000   11.670000
  H     17.750000   15.560000   12.270000
  O     13.280000   11.170000    7.550000
  H     13.700000   11.900000    7.980000
  H     12.490000   10.840000    7.990000
  O      8.190000    5.890000    8.560000
  H      8.360000    6.130000    9.500000
  H      8.830000    5.240000    8.390000
  O     10.100000   10.230000   17.780000
  H     10.170000    9.970000   16.840000
  H      9.800000    9.440000   18.310000
  O     16.270000   12.520000   11.480000
  H     16.560000   11.780000   10.920000
  H     16.830000   13.290000   11.280000
  O     10.630000   15.150000   13.760000
  H     10.370000   15.820000   13.080000
  H     11.090000   14.400000   13.320000
  O     14.450000   16.570000    9.060000
  H     15.190000   17.140000    8.880000
  H     14.750000   15.720000    8.630000
  O     14.470000   17.840000   16.190000
  H     13.600000   17.690000   15.810000
  H     14.920000   18.330000   15.480000
  O     10.260000   14.220000   10.330000
  H     10.830000   13.700000   10.940000
  H      9.480000   14.460000   10.770000
  O     11.100000    4.870000    9.020000
  H     10.940000    4.640000    8.070000
  H     11.720000    5.620000    9.040000
  O     12.980000    4.810000   14.020000
  H     13.990000    4.750000   13.860000
  H     12.910000    5.270000   14.890000
  O      9.630000    3.810000   12.390000
  H     10.460000    4.330000   12.380000
  H      8.970000    4.460000   12.180000
  O      9.770000    7.590000   14.630000
  H     10.340000    7.390000   13.870000
  H      9.990000    8.520000   14.600000
  O     14.040000    6.050000   10.640000
  H     13.890000    6.320000    9.690000
  H     14.610000    6.710000   10.990000
  O      7.020000   11.130000    6.250000
  H      7.200000   10.280000    6.670000
  H      7.120000   11.830000    6.920000
  O     10.310000   10.280000    7.760000
  H      9.670000   10.870000    7.300000
  H     10.690000    9.670000    7.140000
  O      7.190000    7.520000   13.200000
  H      8.000000    7.770000   13.710000
  H      6.770000    8.370000   12.980000
  O     15.100000   14.740000   15.900000
  H     14.380000   15.170000   15.420000
  H     14.930000   14.840000   16.860000
  O     11.120000   14.170000   16.400000
  H     10.290000   13.760000   16.270000
  H     11.130000   14.810000   15.650000
  O      7.500000   11.460000   11.880000
  H      7.090000   12.090000   11.290000
  H      8.100000   10.990000   11.290000
  O     13.050000    8.630000   13.520000
  H     13.550000    8.420000   14.330000
  H     12.540000    7.820000   13.290000
  Q      5.390000    2.920000   12.430000
  Q      6.360000    3.950000   11.920000
  Q      6.160000    3.210000   12.210000
  Q     12.010000    7.130000    2.930000
  Q     12.250000    7.800000    4.220000
  Q     12.210000    7.770000    3.410000
  Q     19.910000    5.750000   14.320000
  Q     19.690000    7.280000   14.030000
  Q     19.840000    6.580000   14.510000
  Q     15.950000   13.430000   14.570000
  Q     16.160000   12.500000   13.350000
  Q     16.240000   12.740000   14.150000
  Q     20.920000   10.230000   13.270000
  Q     21.800000    9.850000   14.470000
  Q     21.280000   10.340000   14.020000
  Q     17.570000   15.170000    9.790000
  Q     17.340000   15.630000    8.270000
  Q     17.760000   15.320000    8.950000
  Q     11.120000   14.230000   19.570000
  Q     11.530000   13.910000   18.030000
  Q     11.580000   13.880000   18.930000
  Q      5.690000   10.300000   11.510000
  Q      4.430000    9.610000   11.720000
  Q      5.180000    9.660000   11.420000
  Q     10.920000   21.820000   14.100000
  Q     10.370000   20.440000   14.070000
  Q     11.000000   20.990000   14.130000
  Q      7.490000    9.610000   19.970000
  Q      6.300000   10.050000   19.020000
  Q      6.870000    9.480000   19.380000
  Q     10.060000   18.850000   18.760000
  Q      9.150000   18.430000   19.960000
  Q      9.630000   18.970000   19.490000
  Q     10.920000   20.810000   17.070000
  Q     11.150000   19.910000   15.840000
  Q     11.140000   20.070000   16.680000
  Q     15.600000   12.540000    9.160000
  Q     15.340000   13.400000    7.840000
  Q     15.150000   13.050000    8.590000
  Q     17.790000    7.060000   18.140000
  Q     16.910000    6.390000   17.010000
  Q     17.320000    6.470000   17.780000
  Q      8.170000    2.600000   17.490000
  Q      9.760000    2.330000   17.440000
  Q      9.010000    2.660000   17.750000
  Q     14.880000    5.210000    3.820000
  Q     15.540000    4.630000    5.210000
  Q     15.110000    5.200000    4.660000
  Q     17.260000   18.510000   14.370000
  Q     16.660000   19.950000   14.720000
  Q     16.780000   19.230000   14.270000
  Q      2.810000    4.050000    9.200000
  Q      4.080000    4.620000    8.620000
  Q      3.420000    4.110000    8.620000
  Q     17.490000    3.490000    6.080000
  Q     16.450000    4.250000    6.870000
  Q     16.700000    3.680000    6.310000
  Q     19.940000   12.750000    8.620000
  Q     19.480000   14.210000    8.940000
  Q     20.030000   13.550000    8.910000
  Q      4.660000   10.240000    2.310000
  Q      4.640000   11.320000    3.370000
  Q      4.770000   11.010000    2.590000
  Q     14.140000    9.070000   20.470000
  Q     13.150000   10.190000   20.240000
  Q     13.780000    9.660000   20.020000
  Q      9.340000   20.780000   11.190000
  Q     10.810000   20.230000   11.270000
  Q      9.990000   20.310000   10.950000
  Q      6.680000   15.060000    7.490000
  Q      7.840000   14.270000    8.060000
  Q      7.330000   14.900000    7.990000
  Q     17.630000   22.040000   12.750000
  Q     17.130000   20.630000   12.840000
  Q     17.230000   21.350000   12.470000
  Q     14.060000   17.500000    5.650000
  Q     15.450000   18.190000    5.590000
  Q     14.910000   17.550000    5.660000
  Q     13.690000    4.770000    5.670000
  Q     13.600000    3.710000    6.930000
  Q     13.300000    4.320000    6.340000
  Q     18.640000   17.740000   16.320000
  Q     19.720000   18.650000   15.670000
  Q     19.330000   17.930000   15.880000
  Q     20.960000    9.170000   11.360000
  Q     20.190000   10.510000   11.360000
  Q     20.300000    9.700000   11.570000
  Q     16.690000    9.800000    9.090000
  Q     15.890000    9.740000   10.360000
  Q     16.340000   10.110000    9.790000
  Q      3.700000   13.470000    4.570000
  Q      4.530000   14.340000    3.650000
  Q      3.930000   14.210000    4.250000
  Q     13.240000    2.490000    8.750000
  Q     13.180000    1.820000    7.350000
  Q     13.540000    2.260000    7.990000
  Q     12.990000   20.890000   13.340000
  Q     14.180000   21.360000   12.480000
  Q     13.700000   21.350000   13.150000
  Q     12.860000   11.570000    5.880000
  Q     13.310000   12.040000    4.500000
  Q     12.760000   11.950000    5.120000
  Q      4.470000   12.920000   15.020000
  Q      5.970000   13.140000   14.930000
  Q      5.290000   12.750000   15.200000
  Q     20.210000    5.970000    7.960000
  Q     19.670000    4.600000    7.950000
  Q     19.590000    5.410000    8.120000
  Q     13.270000    1.350000   14.160000
  Q     12.980000    2.830000   14.290000
  Q     13.020000    2.050000   14.570000
  Q     14.220000   20.790000   16.500000
  Q     14.120000   21.230000   15.100000
  Q     14.540000   20.980000   15.780000
  Q      7.420000    7.240000    2.280000
  Q      8.010000    6.780000    0.910000
  Q      8.010000    6.900000    1.760000
  Q     15.650000    8.740000    3.760000
  Q     15.540000   10.120000    3.180000
  Q     15.780000    9.320000    3.160000
  Q     18.570000   14.150000   17.170000
  Q     17.440000   15.220000   17.130000
  Q     18.080000   14.770000   17.470000
  Q      8.100000    3.500000    3.070000
  Q      8.000000    5.060000    2.700000
  Q      7.730000    4.300000    3.030000
  Q     16.290000   14.350000    4.230000
  Q     17.440000   13.370000    4.560000
  Q     16.600000   13.650000    4.510000
  Q     16.010000    5.500000   14.070000
  Q     15.810000    4.500000   12.850000
  Q     15.730000    4.770000   13.670000
  Q      6.070000    8.970000    3.730000
  Q      5.320000    7.600000    3.940000
  Q      5.650000    8.260000    3.490000
  Q     17.460000   18.250000    9.310000
  Q     16.410000   19.360000    9.610000
  Q     16.660000   18.560000    9.470000
  Q      6.080000    1.560000    8.250000
  Q      7.500000    2.230000    8.550000
  Q      6.820000    1.960000    8.060000
  Q     19.600000   10.050000   14.770000
  Q     18.230000   10.120000   15.360000
  Q     18.900000    9.720000   15.070000
  Q      7.710000   -0.230000    6.000000
  Q      6.960000    1.020000    6.220000
  Q      7.380000    0.460000    5.720000
  Q     11.110000   10.760000   19.490000
  Q     11.920000   12.010000   19.850000
  Q     11.550000   11.270000   19.980000
  Q      8.940000   18.330000   15.290000
  Q      8.260000   18.050000   16.650000
  Q      8.800000   17.900000   16.000000
  Q     10.490000   20.710000    8.790000
  Q     11.660000   20.620000    7.860000
  Q     10.970000   20.970000    8.160000
  Q     10.700000    8.220000    5.540000
  Q     11.880000    7.720000    6.520000
  Q     11.460000    8.250000    6.010000
  Q     10.510000   11.940000    2.070000
  Q     11.130000   11.450000    3.330000
  Q     10.650000   11.390000    2.630000
  Q      9.370000    6.930000    4.820000
  Q      8.880000    8.410000    4.700000
  Q      9.080000    7.670000    5.070000
  Q      0.570000    4.960000   10.710000
  Q      1.970000    4.690000   11.250000
  Q      1.350000    4.650000   10.680000
  Q     12.890000    5.980000    7.540000
  Q     13.780000    7.300000    7.800000
  Q     13.140000    6.710000    7.930000
  Q      6.420000    5.870000   10.620000
  Q      7.120000    6.490000   11.990000
  Q      6.940000    5.890000   11.310000
  Q      1.680000   11.870000   12.120000
  Q      0.320000   12.080000   11.360000
  Q      1.170000   12.050000   11.460000
  Q     15.500000   16.060000   21.260000
  Q     15.690000   15.110000   19.970000
  Q     15.920000   15.670000   20.560000
  Q      4.910000   11.630000   18.300000
  Q      5.600000   11.690000   16.880000
  Q      5.580000   11.610000   17.750000
  Q      2.090000    9.000000   16.040000
  Q      0.630000    8.890000   16.540000
  Q      1.280000    9.240000   16.120000
  Q     19.840000   18.070000   10.200000
  Q     19.860000   19.140000    9.050000
  Q     19.600000   18.430000    9.470000
  Q      4.680000   15.410000    7.170000
  Q      4.720000   15.070000    5.640000
  Q      4.990000   15.420000    6.380000
  Q     13.750000   14.230000   19.130000
  Q     15.060000   13.510000   18.730000
  Q     14.530000   14.180000   18.820000
  Q      7.080000    2.130000   13.920000
  Q      6.990000    1.380000   15.200000
  Q      7.200000    1.460000   14.410000
  Q      2.560000   12.100000    8.750000
  Q      3.990000   12.760000    8.510000
  Q      3.240000   12.390000    8.300000
  Q     21.280000   16.760000   11.910000
  Q     20.940000   18.140000   12.210000
  Q     20.780000   17.420000   11.870000
  Q     13.420000    2.230000   16.640000
  Q     14.160000    2.090000   18.050000
  Q     13.500000    2.260000   17.530000
  Q      9.380000    0.890000    5.880000
  Q     10.160000    0.290000    7.090000
  Q      9.930000    0.910000    6.540000
  Q      8.600000   10.670000    3.330000
  Q      7.610000   10.760000    4.410000
  Q      8.000000   10.370000    3.820000
  Q      7.430000    5.870000    5.740000
  Q      7.270000    4.670000    4.900000
  Q      7.160000    5.100000    5.610000
  Q     10.610000    5.030000    3.580000
  Q     10.260000    4.550000    5.030000
  Q     10.300000    5.070000    4.350000
  Q      9.420000    2.950000    6.630000
  Q      8.520000    4.060000    6.470000
  Q      9.230000    3.750000    6.680000
  Q      7.780000   15.980000   11.690000
  Q      8.180000   14.730000   12.580000
  Q      8.070000   15.200000   11.870000
  Q     17.250000    7.650000    5.310000
  Q     15.930000    6.970000    5.510000
  Q     16.460000    7.660000    5.450000
  Q     12.110000    3.210000    3.620000
  Q     12.080000    3.340000    5.000000
  Q     12.010000    2.890000    4.330000
  Q      8.320000   19.470000    5.650000
  Q      9.030000   19.790000    7.030000
  Q      8.420000   19.810000    6.440000
  Q      6.160000    1.530000   11.130000
  Q      5.000000    0.840000   10.630000
  Q      5.810000    0.870000   10.850000
  Q      3.310000    8.520000   13.150000
  Q      2.020000    8.910000   12.060000
  Q      2.710000    9.020000   12.670000
  Q      5.720000   15.150000   12.430000
  Q      4.200000   15.050000   12.760000
  Q      4.920000   14.780000   12.500000
  Q      1.940000    5.240000    5.460000
  Q      2.770000    5.150000    6.680000
  Q      2.350000    5.560000    6.090000
  Q     13.250000   20.570000    9.040000
  Q     12.600000   21.570000   10.220000
  Q     13.160000   20.940000    9.840000
  Q      9.160000   10.280000   21.710000
  Q      9.590000   11.320000   20.770000
  Q      9.030000   10.940000   21.230000
  Q      2.920000    3.150000   12.520000
  Q      3.180000    1.730000   12.710000
  Q      3.330000    2.470000   12.350000
  Q      8.560000   18.720000   10.560000
  Q      8.150000   17.910000    9.430000
  Q      8.190000   18.080000   10.240000
  Q     17.840000    6.710000   15.030000
  Q     16.330000    7.360000   15.230000
  Q     16.940000    6.730000   15.150000
  Q      6.220000   14.850000   17.280000
  Q      5.450000   16.070000   16.590000
  Q      5.590000   15.420000   17.160000
  Q     16.630000   14.700000    6.360000
  Q     15.760000   15.940000    6.610000
  Q     16.080000   15.180000    6.790000
  Q      4.160000   17.590000   15.090000
  Q      5.300000   18.540000   15.670000
  Q      4.920000   17.810000   15.410000
  Q     15.470000    8.890000   16.380000
  Q     14.280000    8.020000   16.850000
  Q     14.910000    8.280000   16.350000
  Q     10.460000    9.400000    1.480000
  Q      9.390000    8.630000    1.360000
  Q     10.000000    8.950000    1.010000
  Q     12.840000    5.340000   17.040000
  Q     12.270000    6.680000   17.130000
  Q     12.470000    5.970000   16.720000
  Q      5.450000   18.130000    8.720000
  Q      6.230000   17.810000    9.970000
  Q      5.590000   17.750000    9.460000
  Q     20.340000   12.120000   17.600000
  Q     19.940000   12.340000   16.100000
  Q     20.060000   12.560000   16.910000
  Q      8.810000    1.660000   11.520000
  Q      7.910000    0.540000   11.060000
  Q      8.630000    0.910000   11.180000
  Q      8.880000   11.900000   16.830000
  Q      8.130000   13.080000   17.230000
  Q      8.560000   12.670000   16.690000
  Q     13.020000    8.630000    1.730000
  Q     14.170000    9.000000    0.910000
  Q     13.460000    8.620000    1.020000
  Q      7.960000   17.180000    6.250000
  Q      6.550000   16.520000    5.840000
  Q      7.320000   16.940000    5.730000
  Q     10.000000   13.840000   21.380000
  Q      8.750000   13.770000   20.360000
  Q      9.460000   14.140000   20.770000
  Q      6.430000   11.800000    1.540000
  Q      7.460000   11.860000    0.440000
  Q      6.990000   12.180000    1.050000
  Q     20.390000   10.760000    7.150000
  Q     19.020000   10.120000    7.650000
  Q     19.580000   10.760000    7.430000
  Q      6.640000   10.740000   14.900000
  Q      7.150000    9.360000   15.500000
  Q      7.120000   10.040000   14.970000
  Q     17.880000    8.740000   13.600000
  Q     18.580000    8.700000   12.250000
  Q     18.030000    8.420000   12.850000
  Q      2.220000   14.640000   15.380000
  Q      2.230000   13.370000   14.580000
  Q      2.090000   14.210000   14.690000
  Q      8.420000   13.380000   14.750000
  Q      7.960000   12.610000   13.460000
  Q      7.960000   13.250000   14.030000
  Q      6.050000   14.050000    9.830000
  Q      5.140000   13.540000   10.930000
  Q      5.550000   13.500000   10.190000
  Q      1.490000   13.810000   10.520000
  Q      0.460000   14.320000    9.480000
  Q      1.140000   14.380000    9.990000
  Q      4.340000   16.240000    9.390000
  Q      3.230000   15.220000    9.560000
  Q      3.680000   15.770000    9.110000
  Q      6.620000   12.970000   18.640000
  Q      6.800000   14.160000   19.480000
  Q      7.050000   13.620000   18.940000
  Q      6.490000   20.590000   11.980000
  Q      6.950000   21.520000   13.070000
  Q      6.920000   20.810000   12.670000
  Q      9.640000    7.180000   18.450000
  Q     10.760000    7.620000   19.430000
  Q      9.960000    7.610000   19.110000
  Q     11.840000    1.840000   11.170000
  Q     10.850000    0.650000   11.340000
  Q     11.620000    1.010000   11.270000
  Q     18.510000    8.010000    7.200000
  Q     18.290000    8.030000    8.750000
  Q     18.160000    8.260000    7.940000
  Q      1.480000   11.250000   14.260000
  Q      2.520000   10.770000   13.540000
  Q      2.100000   11.390000   13.830000
  Q     10.230000    5.510000   16.980000
  Q      9.240000    6.300000   16.130000
  Q      9.490000    5.860000   16.780000
  Q     16.030000    5.120000   10.630000
  Q     17.280000    4.350000   11.040000
  Q     16.660000    4.910000   11.150000
  Q     17.740000    5.770000    7.900000
  Q     16.760000    6.970000    7.870000
  Q     16.980000    6.140000    7.880000
  Q     10.840000   15.970000   17.750000
  Q     10.520000   17.410000   17.240000
  Q     10.870000   16.830000   17.780000
  Q      3.870000    0.850000    8.240000
  Q      3.710000    2.230000    9.060000
  Q      3.630000    1.370000    8.910000
  Q      0.320000    9.750000    7.960000
  Q      0.600000   10.550000    6.700000
  Q      0.280000    9.900000    7.130000
  Q      8.770000   16.450000    8.140000
  Q     10.120000   17.210000    7.920000
  Q      9.280000   17.100000    7.930000
  Q     15.180000   21.460000    9.610000
  Q     16.500000   21.460000   10.540000
  Q     16.020000   21.340000    9.820000
  Q      2.410000   11.050000   16.730000
  Q      2.670000   12.490000   17.220000
  Q      2.370000   11.720000   17.260000
  Q     18.550000   17.670000    7.590000
  Q     18.450000   16.980000    6.130000
  Q     18.280000   17.570000    6.770000
  Q      3.390000   11.350000    5.160000
  Q      4.860000   11.500000    5.800000
  Q      4.250000   11.500000    5.190000
  Q      9.670000   18.760000   12.980000
  Q      8.380000   19.660000   13.230000
  Q      9.070000   19.160000   13.440000
  Q      6.680000    7.080000   16.940000
  Q      6.890000    8.480000   17.610000
  Q      6.700000    7.950000   16.970000
  Q     19.240000   14.340000   14.250000
  Q     18.210000   13.240000   14.230000
  Q     18.990000   13.540000   14.250000
  Q     18.060000    6.480000   10.940000
  Q     19.040000    6.290000    9.760000
  Q     18.650000    6.730000   10.380000
  Q      9.820000   15.000000    5.160000
  Q      8.870000   15.990000    4.610000
  Q      9.560000   15.550000    4.570000
  Q      0.080000    7.370000   11.260000
  Q      0.710000    7.940000   10.110000
  Q      0.600000    7.880000   10.920000
  Q      9.950000   17.190000   11.420000
  Q     11.510000   17.510000   12.000000
  Q     10.590000   17.390000   12.010000
  Q      1.710000    4.720000   14.110000
  Q      2.870000    5.630000   13.650000
  Q      2.220000    5.100000   13.520000
  Q      4.500000    8.310000    2.050000
  Q      3.020000    8.390000    1.850000
  Q      3.800000    8.490000    1.630000
  Q     14.590000    9.660000    7.820000
  Q     15.310000    8.690000    6.880000
  Q     14.830000    8.900000    7.550000
  Q      4.260000    7.700000   14.740000
  Q      5.060000    7.180000   13.640000
  Q      4.370000    7.390000   13.980000
  Q     11.330000   14.530000    7.240000
  Q     11.630000   13.700000    6.060000
  Q     11.140000   14.100000    6.560000
  Q      4.090000    6.060000    5.430000
  Q      5.490000    5.470000    5.030000
  Q      4.810000    5.990000    4.940000
  Q     13.190000   19.350000   11.170000
  Q     13.810000   18.300000   11.900000
  Q     13.200000   18.820000   11.810000
  Q      2.380000    9.890000    8.830000
  Q      1.600000   10.430000   10.180000
  Q      1.680000   10.170000    9.310000
  Q      4.960000    9.070000   16.280000
  Q      3.910000    8.480000   17.160000
  Q      4.170000    8.730000   16.450000
  Q     11.360000   17.300000    5.270000
  Q     11.930000   18.690000    4.970000
  Q     11.880000   17.950000    5.390000
  Q     12.910000   19.250000    6.810000
  Q     13.510000   20.700000    6.730000
  Q     13.210000   19.990000    7.130000
  Q     14.140000   16.630000   19.080000
  Q     12.780000   17.260000   18.660000
  Q     13.470000   17.170000   19.130000
  Q      6.590000   14.770000    2.810000
  Q      6.700000   13.360000    2.340000
  Q      6.420000   13.960000    2.830000
  Q      7.880000    4.970000   17.770000
  Q      6.710000    5.430000   18.610000
  Q      7.080000    4.900000   18.050000
  Q     16.820000    3.260000   14.550000
  Q     17.010000    2.030000   15.610000
  Q     17.240000    2.630000   15.010000
  Q     16.210000   17.800000   17.000000
  Q     17.100000   18.000000   18.220000
  Q     16.940000   17.800000   17.440000
  Q     20.000000   12.960000   12.330000
  Q     20.000000   12.920000   10.710000
  Q     20.050000   12.620000   11.530000
  Q     18.550000    9.310000   18.790000
  Q     18.680000    9.480000   17.260000
  Q     18.660000    9.060000   18.000000
  Q      4.960000    6.920000    9.080000
  Q      6.120000    5.990000    8.330000
  Q      5.400000    6.160000    8.820000
  Q     12.390000   16.350000    8.760000
  Q     11.100000   15.630000    9.200000
  Q     11.620000   16.040000    8.660000
  Q     13.310000    4.250000   10.900000
  Q     11.930000    3.960000   10.310000
  Q     12.630000    3.790000   10.700000
  Q      6.140000   17.460000   13.700000
  Q      7.420000   17.630000   13.080000
  Q      6.650000   17.450000   13.040000
  Q     12.810000   20.150000   18.160000
  Q     14.120000   19.320000   18.270000
  Q     13.660000   20.010000   18.170000
  Q     19.230000   12.140000    4.580000
  Q     19.050000   12.130000    6.050000
  Q     19.100000   12.490000    5.310000
  Q     20.270000    6.190000   11.390000
  Q     21.000000    5.400000   12.400000
  Q     20.950000    5.900000   11.730000
  Q     16.180000    8.070000   12.080000
  Q     14.750000    8.480000   12.480000
  Q     15.350000    8.200000   11.960000
  Q     16.470000   11.160000   16.930000
  Q     16.080000   11.190000   15.500000
  Q     16.320000   10.820000   16.190000
  Q      1.090000   12.730000    5.920000
  Q      2.340000   12.080000    6.640000
  Q      1.690000   12.130000    6.070000
  Q     15.160000   11.350000   18.770000
  Q     16.610000   11.570000   19.240000
  Q     15.970000   11.680000   18.700000
  Q     15.360000   12.430000    3.660000
  Q     14.350000   12.450000    2.570000
  Q     14.780000   12.100000    3.180000
  Q     10.060000    2.120000   13.850000
  Q      9.050000    1.120000   14.680000
  Q      9.830000    1.450000   14.360000
  Q      5.660000    1.660000   17.320000
  Q      6.140000    3.240000   17.070000
  Q      6.050000    2.370000   16.960000
  Q      4.580000    9.600000    9.250000
  Q      4.470000    9.140000    7.790000
  Q      4.260000    9.210000    8.580000
  Q     18.130000   13.360000   19.330000
  Q     18.800000   12.580000   20.470000
  Q     18.240000   13.110000   20.140000
  Q     19.360000   16.370000   14.430000
  Q     19.440000   16.540000   12.950000
  Q     19.170000   16.190000   13.660000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.413707   22.620022   22.506638
   1 H     1.0000    0     1.008   24.490851   22.525536   20.805885
   2 H     1.0000    0     1.008   24.566440   21.939720   23.999522
   3 C     6.0000    0    12.011   21.070446   21.032652   22.128693
   4 H     1.0000    0     1.008   20.238967   20.919268   23.999522
   5 H     1.0000    0     1.008   19.709844   22.223179   21.032652
   6 C     6.0000    0    12.011   21.240522   18.349241   20.786987
   7 H     1.0000    0     1.008   22.298768   17.064227   22.034207
   8 H     1.0000    0     1.008   22.242077   18.349241   18.991748
   9 C     6.0000    0    12.011   18.519316   17.120919   20.409042
  10 H     1.0000    0     1.008   17.461069   16.761871   22.128693
  11 H     1.0000    0     1.008   18.727186   15.306782   19.388590
  12 O     8.0000    0    15.999   16.931946   18.651597   19.086234
  13 H     1.0000    0     1.008   17.593350   18.972850   17.479967
  14 O     8.0000    0    15.999   22.808994   25.265638   22.808994
  15 H     1.0000    0     1.008   24.358570   26.191604   22.449946
  16 O     8.0000    0    15.999   26.796317   28.232508   21.920823
  17 H     1.0000    0     1.008   27.438823   26.985289   20.805885
  18 H     1.0000    0     1.008   26.834111   29.744289   20.975960
  19 O     8.0000    0    15.999   21.864131   12.396603   23.527090
  20 H     1.0000    0     1.008   22.128693   12.094247   21.750748
  21 H     1.0000    0     1.008   22.979070   11.092692   24.509748
  22 O     8.0000    0    15.999   13.284775   16.459515   15.344576
  23 H     1.0000    0     1.008   14.021768   17.461069   16.667385
  24 H     1.0000    0     1.008   14.550891   15.212295   15.344576
  25 O     8.0000    0    15.999   21.164933   18.764981   28.780529
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  27 H     1.0000    0     1.008   22.109796   17.914604   27.457721
  28 O     8.0000    0    15.999   25.076666   30.273413   26.512858
  29 H     1.0000    0     1.008   25.813659   29.782084   24.906590
  30 H     1.0000    0     1.008   23.300323   29.630906   26.361680
  31 O     8.0000    0    15.999   24.887693   22.336563   29.857673
  32 H     1.0000    0     1.008   24.245186   24.018419   30.122235
  33 H     1.0000    0     1.008   26.342782   22.808994   28.818324
  34 O     8.0000    0    15.999   17.007535   24.169597   14.739864
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 299 Q     0.6645    0     0.000   28.459276   25.530200   35.394570
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 301 Q     0.6645    0     0.000   13.379261    4.025117   26.304988
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 332 Q     0.6645    0     0.000   30.103337   13.171391   10.412391
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 343 Q     0.6645    0     0.000    6.254994   16.100467   24.849899
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 355 Q     0.6645    0     0.000   17.309891   19.426385   41.025954
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 365 Q     0.6645    0     0.000   30.859228   13.908384   28.780529
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 368 Q     0.6645    0     0.000   10.299007   30.367899   31.350557
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 377 Q     0.6645    0     0.000   26.985289   15.155604   31.841885
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 382 Q     0.6645    0     0.000   24.264084   10.091138   32.200933
 383 Q     0.6645    0     0.000   23.186940   12.623371   32.371009
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 397 Q     0.6645    0     0.000   24.604234   16.308337    3.269226
 398 Q     0.6645    0     0.000   26.777419   17.007535    1.719651
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 400 Q     0.6645    0     0.000   15.042220   32.465495   11.810788
 401 Q     0.6645    0     0.000   12.377706   31.218276   11.036001
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 407 Q     0.6645    0     0.000   14.097357   22.412152    0.831479
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 409 Q     0.6645    0     0.000   38.531516   20.333453   13.511542
 410 Q     0.6645    0     0.000   35.942591   19.124028   14.456405
 411 Q    -1.3290    0     0.000   37.000838   20.333453   14.040665
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 413 Q     0.6645    0     0.000   13.511542   17.687837   29.290755
 414 Q    -1.3290    0     0.000   13.454850   18.972850   28.289200
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 416 Q     0.6645    0     0.000   35.111112   16.440617   23.149145
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 418 Q     0.6645    0     0.000    4.195192   27.665591   29.063988
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 428 Q     0.6645    0     0.000    0.869274   27.060878   17.914604
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 433 Q     0.6645    0     0.000   12.509987   24.509748   35.224495
 434 Q     0.6645    0     0.000   12.850138   26.758522   36.811865
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 451 Q     0.6645    0     0.000   19.331898   10.412391   32.087550
 452 Q     0.6645    0     0.000   17.461069   11.905275   30.481283
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 461 Q     0.6645    0     0.000   19.879919   32.900132   32.578879
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 468 Q    -1.3290    0     0.000    0.529123   18.708289   13.473747
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 470 Q     0.6645    0     0.000   19.124028   32.522187   14.966631
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 473 Q     0.6645    0     0.000   31.180481   40.553523   19.917713
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 479 Q     0.6645    0     0.000   34.865447   32.087550   11.584021
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 487 Q     0.6645    0     0.000   12.623371   13.379261   32.011961
 488 Q     0.6645    0     0.000   13.020213   16.024878   33.278077
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 491 Q     0.6645    0     0.000   34.411913   25.019974   26.890803
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 494 Q     0.6645    0     0.000   35.980386   11.886377   18.443727
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 496 Q     0.6645    0     0.000   18.557111   28.345892    9.750987
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 500 Q     0.6645    0     0.000    1.341706   15.004426   19.105131
 501 Q    -1.3290    0     0.000    1.133836   14.891042   20.635809
 502 Q     0.6645    0     0.000   18.802775   32.484392   21.580672
 503 Q     0.6645    0     0.000   21.750748   33.089105   22.676714
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 505 Q     0.6645    0     0.000    3.231432    8.919507   26.664036
 506 Q     0.6645    0     0.000    5.423514   10.639158   25.794762
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 508 Q     0.6645    0     0.000    8.503768   15.703624    3.873939
 509 Q     0.6645    0     0.000    5.706973   15.854802    3.495993
 510 Q    -1.3290    0     0.000    7.180959   16.043775    3.080254
 511 Q     0.6645    0     0.000   27.571104   18.254754   14.777658
 512 Q     0.6645    0     0.000   28.931707   16.421720   13.001316
 513 Q    -1.3290    0     0.000   28.024639   16.818563   14.267432
 514 Q     0.6645    0     0.000    8.050233   14.550891   27.854563
 515 Q     0.6645    0     0.000    9.562014   13.568234   25.775864
 516 Q    -1.3290    0     0.000    8.258103   13.965076   26.418371
 517 Q     0.6645    0     0.000   21.410597   27.457721   13.681617
 518 Q     0.6645    0     0.000   21.977515   25.889248   11.451740
 519 Q    -1.3290    0     0.000   21.051549   26.645138   12.396603
 520 Q     0.6645    0     0.000    7.728980   11.451740   10.261213
 521 Q     0.6645    0     0.000   10.374596   10.336802    9.505322
 522 Q    -1.3290    0     0.000    9.089583   11.319460    9.335247
 523 Q     0.6645    0     0.000   24.925488   36.566201   21.108241
 524 Q     0.6645    0     0.000   26.097118   34.581988   22.487741
 525 Q    -1.3290    0     0.000   24.944385   35.564646   22.317666
 526 Q     0.6645    0     0.000    4.497548   18.689391   16.686282
 527 Q     0.6645    0     0.000    3.023562   19.709844   19.237412
 528 Q    -1.3290    0     0.000    3.174740   19.218515   17.593350
 529 Q     0.6645    0     0.000    9.373042   17.139816   30.764741
 530 Q     0.6645    0     0.000    7.388829   16.024878   32.427700
 531 Q    -1.3290    0     0.000    7.880158   16.497309   31.085995
 532 Q     0.6645    0     0.000   21.467289   32.692262    9.958857
 533 Q     0.6645    0     0.000   22.544433   35.318981    9.391939
 534 Q    -1.3290    0     0.000   22.449946   33.920584   10.185624
 535 Q     0.6645    0     0.000   24.396364   36.377228   12.869035
 536 Q     0.6645    0     0.000   25.530200   39.117331   12.717857
 537 Q    -1.3290    0     0.000   24.963282   37.775625   13.473747
 538 Q     0.6645    0     0.000   26.720728   31.426146   36.055975
 539 Q     0.6645    0     0.000   24.150700   32.616673   35.262290
 540 Q    -1.3290    0     0.000   25.454611   32.446598   36.150461
 541 Q     0.6645    0     0.000   12.453295   27.911255    5.310130
 542 Q     0.6645    0     0.000   12.661165   25.246741    4.421959
 543 Q    -1.3290    0     0.000   12.132042   26.380577    5.347925
 544 Q     0.6645    0     0.000   14.891042    9.391939   33.580433
 545 Q     0.6645    0     0.000   12.680062   10.261213   35.167803
 546 Q    -1.3290    0     0.000   13.379261    9.259658   34.109557
 547 Q     0.6645    0     0.000   31.785194    6.160507   27.495515
 548 Q     0.6645    0     0.000   32.144242    3.836144   29.498625
 549 Q    -1.3290    0     0.000   32.578879    4.969980   28.364789
 550 Q     0.6645    0     0.000   30.632461   33.637125   32.125344
 551 Q     0.6645    0     0.000   32.314317   34.015070   34.430810
 552 Q    -1.3290    0     0.000   32.011961   33.637125   32.956824
 553 Q     0.6645    0     0.000   37.794523   24.490851   23.300323
 554 Q     0.6645    0     0.000   37.794523   24.415262   20.238967
 555 Q    -1.3290    0     0.000   37.889009   23.848344   21.788542
 556 Q     0.6645    0     0.000   35.054420   17.593350   35.507954
 557 Q     0.6645    0     0.000   35.300084   17.914604   32.616673
 558 Q    -1.3290    0     0.000   35.262290   17.120919   34.015070
 559 Q     0.6645    0     0.000    9.373042   13.076905   17.158713
 560 Q     0.6645    0     0.000   11.565124   11.319460   15.741419
 561 Q    -1.3290    0     0.000   10.204521   11.640713   16.667385
 562 Q     0.6645    0     0.000   23.413707   30.897022   16.554001
 563 Q     0.6645    0     0.000   20.975960   29.536419   17.385480
 564 Q    -1.3290    0     0.000   21.958618   30.311207   16.365028
 565 Q     0.6645    0     0.000   25.152255    8.031336   20.598015
 566 Q     0.6645    0     0.000   22.544433    7.483315   19.483076
 567 Q    -1.3290    0     0.000   23.867241    7.162062   20.220070
 568 Q     0.6645    0     0.000   11.602918   32.994618   25.889248
 569 Q     0.6645    0     0.000   14.021768   33.315872   24.717618
 570 Q    -1.3290    0     0.000   12.566679   32.975721   24.642029
 571 Q     0.6645    0     0.000   24.207392   38.077982   34.317427
 572 Q     0.6645    0     0.000   26.682933   36.509509   34.525296
 573 Q    -1.3290    0     0.000   25.813659   37.813420   34.336324
 574 Q     0.6645    0     0.000   36.339434   22.941275    8.654946
 575 Q     0.6645    0     0.000   35.999283   22.922378   11.432843
 576 Q    -1.3290    0     0.000   36.093769   23.602679   10.034446
 577 Q     0.6645    0     0.000   38.304749   11.697405   21.523981
 578 Q     0.6645    0     0.000   39.684249   10.204521   23.432604
 579 Q    -1.3290    0     0.000   39.589763   11.149384   22.166488
 580 Q     0.6645    0     0.000   30.575769   15.250090   22.827892
 581 Q     0.6645    0     0.000   27.873460   16.024878   23.583782
 582 Q    -1.3290    0     0.000   29.007296   15.495754   22.601125
 583 Q     0.6645    0     0.000   31.123789   21.089344   31.993063
 584 Q     0.6645    0     0.000   30.386796   21.146035   29.290755
 585 Q    -1.3290    0     0.000   30.840331   20.446837   30.594666
 586 Q     0.6645    0     0.000    2.059801   24.056214   11.187179
 587 Q     0.6645    0     0.000    4.421959   22.827892   12.547782
 588 Q    -1.3290    0     0.000    3.193637   22.922378   11.470638
 589 Q     0.6645    0     0.000   28.648248   21.448392   35.470160
 590 Q     0.6645    0     0.000   31.388351   21.864131   36.358331
 591 Q    -1.3290    0     0.000   30.178926   22.072001   35.337879
 592 Q     0.6645    0     0.000   29.026193   23.489296    6.916398
 593 Q     0.6645    0     0.000   27.117570   23.527090    4.856596
 594 Q    -1.3290    0     0.000   27.930152   22.865686    6.009329
 595 Q     0.6645    0     0.000   19.010645    4.006219   26.172707
 596 Q     0.6645    0     0.000   17.102022    2.116493   27.741180
 597 Q    -1.3290    0     0.000   18.576008    2.740103   27.136467
 598 Q     0.6645    0     0.000   10.695850    3.136945   32.730057
 599 Q     0.6645    0     0.000   11.602918    6.122713   32.257625
 600 Q    -1.3290    0     0.000   11.432843    4.478651   32.049755
 601 Q     0.6645    0     0.000    8.654946   18.141371   17.479967
 602 Q     0.6645    0     0.000    8.447076   17.272097   14.720967
 603 Q    -1.3290    0     0.000    8.050233   17.404378   16.213850
 604 Q     0.6645    0     0.000   34.260735   25.246741   36.528406
 605 Q     0.6645    0     0.000   35.526851   23.772755   38.682694
 606 Q    -1.3290    0     0.000   34.468605   24.774310   38.059084
 607 Q     0.6645    0     0.000   36.585098   30.934817   27.268748
 608 Q     0.6645    0     0.000   36.736276   31.256070   24.471953
 609 Q    -1.3290    0     0.000   36.226050   30.594666   25.813659

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.066489568632     0.00000000     0.00000000
 H      1   2   0     1.061037228376   107.76701812     0.00000000
 C      1   2   3     1.511026141402   107.50799758   238.57427275
 H      4   1   2     1.085034561662   104.04917809   169.99817734
 H      4   1   2     1.118793993548   106.48106858   279.59811356
 C      4   1   2     1.590157224931   120.60252100    42.82249932
 H      7   4   1     1.100727032465   108.22450564    67.51623626
 H      7   4   1     1.087841900278   114.67655867   309.43138330
 C      7   4   1     1.592513736204   111.67742390   184.36943050
 H     10   7   4     1.085264944610   115.64141713   299.07394966
 H     10   7   4     1.106932698948   108.98922907   177.26638666
 O     10   7   4     1.360771839803   112.32287324    56.28844855
 H     13  10   7     0.934826187053   110.17366807    60.34885216
 O      1   2   3     1.444991349455   104.90541817   119.42369204
 H     15   1   2     0.973960984845   106.22364185   315.59502200
 O     16  15   1     1.705549764739   170.89313007   180.45549719
 H     17  16  15     0.948314293892    86.13578104   207.85082987
 H     17  16  15     0.943610088967   129.78258416   313.72031362
 O      8   7   4     2.603440031958   136.31186093   137.09734319
 H     20   8   7     0.963742704253    81.29816128    64.03255500
 H     20   8   7     1.046231331972   136.61088550   169.70377014
 O     14  13  10     2.871271495348    88.64226421   116.93526747
 H     23  14  13     0.960728889958    30.15924866    30.96552054
 H     23  14  13     0.940478601564    76.07605253   262.09784890
 O      5   4   1     2.817907024726   140.44810057   291.24247184
 H     26   5   4     0.978570385818    87.19384723    79.87474454
 H     26   5   4     0.970824391947    68.26649012   339.92995973
 O     17  16  15     2.810587127274    81.74934406    47.29253994
 H     29  17  16     0.970669871790     8.06044478   191.55851284
 H     29  17  16     1.002796090938    95.98348801   335.49925301
 O     27  26   5     1.820192297533   169.90301680   225.00535402
 H     32  27  26     0.962964173788   110.78166515   204.06344228
 H     32  27  26     0.978723658649   128.19291700    86.25646350
 O     14  13  10     3.124275916112   123.01865196   216.08984181
 H     35  14  13     0.983717439105    63.05431399    49.32270118
 H     35  14  13     0.925634917232   122.84274206   144.37208311
 O     19  17  16     2.352318005713   122.30346874   143.15677623
 H     38  19  17     0.962600644089    99.76115994   134.45523399
 H     38  19  17     1.004440142567   152.33262350   309.93674573
 O     26   5   4     3.370059346658   162.88765905    14.89416073
 H     41  26   5     0.936055553907    13.59319987   108.81489612
 H     41  26   5     1.004987562112   118.56019960    79.75513671
 O     38  19  17     2.883244699986    70.00436996    56.21599010
 H     44  38  19     0.971339281611    18.79328758   333.57817903
 H     44  38  19     0.967935948294    94.58931348   213.98834352
 O      9   7   4     3.265225872738   153.37191001   353.28266126
 H     47   9   7     0.945621488758   101.67840171    34.51393600
 H     47   9   7     0.962600644089    28.01941245   272.68553641
 O     25  23  14     2.258162970204   145.67465780   135.86459485
 H     50  25  23     0.984936546179    89.44613449   274.07370696
 H     50  25  23     0.927900856773   141.63024677   163.42170066
 O     42  41  43     2.546095049286   122.71293059   272.81226466
 H     53  42  41     0.977803661274    67.53042288   216.64969051
 H     53  42  41     0.997496867163    89.83080077   327.09926882
 O     18  17  16     2.526064132203   128.13614371   263.13042884
 H     56  18  17     0.972265395867   129.03261178   172.75285334
 H     56  18  17     0.972882315596    78.99347213   277.34181186
 O     31  29  17     1.790809872655   177.02692275   272.44292396
 H     59  31  29     0.989393753770    97.00553654    12.59810272
 H     59  31  29     0.983717439105    80.16533306   121.13661823
 O     19  17  16     2.216528817769   143.85621087   275.46963988
 H     62  19  17     0.951262319237   119.09569853   243.23666824
 H     62  19  17     0.998699153900    96.39862754   349.90191558
 O     29  17  16     3.068876015743   135.21988272   160.62013279
 H     65  29  17     0.961145150329    43.55048441   146.72065046
 H     65  29  17     0.972985097522    88.04624975    36.90413971
 O     36  35  14     2.330600780915   142.42274083   168.66017519
 H     68  36  35     0.983564944475   109.85611624   210.36295419
 H     68  36  35     0.927146158920    98.22696007    96.35879508
 O     52  50  25     2.384680272070   135.79473730    68.93205524
 H     71  52  50     0.990454441153    68.21410938   220.40272051
 H     71  52  50     0.973293378175   119.48831821   318.85908208
 O     22  20   8     1.702498164463   171.40436564    99.39237831
 H     74  22  20     1.024353454624   114.52136219   218.34113339
 H     74  22  20     0.986610358754   102.67286141   329.89176113
 O     22  20   8     3.313744105992    83.82539352   182.54191040
 H     77  22  20     0.979489663039    12.78552384    94.63246402
 H     77  22  20     0.949842092140    98.26751391   342.35641856
 O     28  26   5     2.703146314945    85.96849511   259.68705236
 H     80  28  26     0.970824391947    72.29468289   171.96756011
 H     80  28  26     0.956138065344    32.27293038    46.12368984
 O     21  20   8     2.511632934965   119.71931253    91.34477655
 H     83  21  20     0.998949448170    98.76902256   203.80244891
 H     83  21  20     0.939680796867   109.62292634   313.03587025
 O     35  14  13     3.013054928142    79.57300445   254.51670639
 H     86  35  14     0.965038859321    97.97859534   355.27133864
 H     86  35  14     0.974114982946    35.19562769   105.89193867
 O     14  13  10     1.810441934998   168.30263676   337.95892751
 H     89  14  13     0.984530344885    96.02213457   201.42190658
 H     89  14  13     0.949157521173   132.34053756    77.44027996
 O     11  10   7     2.871428216063   152.35078669   201.60506227
 H     92  11  10     0.989292676613    64.16086792   147.33712445
 H     92  11  10     0.973293378175    77.30238389   260.47088972
 O     29  17  16     2.912765009403   100.53213431    96.95152229
 H     95  29  17     0.966281532474    10.70152014   207.20006531
 H     95  29  17     0.980051019080   118.36248165   188.58681287
 O     33  32  27     2.295059912072   151.66129740    19.69804882
 H     98  33  32     0.934826187053   110.77213148   342.91226342
 H     98  33  32     0.986002028395   104.64929210   235.04143130
 O     13  10   7     2.797874193026   109.45861964   267.80088065
 H    101  13  10     0.955562661472   101.87380759   169.20660226
 H    101  13  10     0.963846460802     7.52442813    76.23112505
 O     28  26   5     1.888147240021   164.28024251   136.52280491
 H    104  28  26     0.974782026917    91.10207031    20.55904243
 H    104  28  26     0.984428768373    97.17941027   127.25697423
 Q     79  77  22     3.905188855869   110.66947576   197.49139212
 Q    107  79  77     1.503961435676    27.98908852   201.98182967
 Q    108 107  79     0.819573059587    26.39581134    25.34581832
 Q     91  89  14     5.090982223501   164.71436757   123.64085663
 Q    110  91  89     1.473295625460    24.67046791   134.83529636
 Q    111 110  91     0.811541742611    26.00381721   265.51306637
 Q     75  74  22     6.021461616584   161.39024403    94.72438323
 Q    113  75  74     1.572704676664    90.56994323   303.37279054
 Q    113  75  74     0.854341851954    95.61114440   326.58409515
 Q     95  29  17     2.051219149677    97.16490539   350.81494649
 Q    116  95  29     1.548353964699   161.93192894   333.44919674
 Q    117 116  95     0.839047078536    24.47539888   216.06233239
 Q    114 113  75     3.285270156319   149.75152970   192.93238444
 Q    119 114 113     1.535838533180    79.14056860   307.64724356
 Q    119 114 113     0.839166252896    94.10394980   288.46153881
 Q     44  38  19     1.799833325617   105.50004455    82.13371923
 Q    122  44  38     1.604649494438   150.28014187   350.51933041
 Q    123 122  44     0.857263086806    22.29173983   152.82721700
 Q     98  33  32     3.170567772498   102.26497773    87.01855898
 Q    125  98  33     1.625453782794    18.01351122     4.96968666
 Q    125  98  33     0.862380426494    41.43738885     4.02280713
 Q    101  13  10     2.181421554858    91.31062408   253.01955990
 Q    128 101  13     1.451826435908   161.49520293   142.91472076
 Q    129 128 101     0.809320702812    27.47165181   225.58350875
 Q     66  65  29     5.211851878172   118.13162184   231.32661258
 Q    131  66  65     1.485866750419    57.38422762   182.45429824
 Q    131  66  65     0.834386001800    31.85808831   167.66128811
 Q     55  53  42     2.849666647171   120.40191741   168.64017849
 Q    134  55  53     1.584992113545   106.02281792    56.94214259
 Q    134  55  53     0.865678924313   100.05490721    82.13928785
 Q     66  65  29     4.751810181394   113.00355537   154.75986632
 Q    137  66  65     1.563489686567   147.61936149   277.54282704
 Q    137  66  65     0.855686858611   159.75636446   328.29195099
 Q    137  66  65     2.727141360473    63.62795584    91.45806122
 Q    140 137  66     1.541363033163    97.00302674    38.60078644
 Q    141 140 137     0.855160803592    26.51215916   326.35253610
 Q     57  56  18     2.144014925321    93.98316629    13.45171291
 Q    143  57  56     1.596746692497   160.46569349    81.75835301
 Q    144 143  57     0.849176071260    23.69625548   226.76560681
 Q    115 113  75     4.196403221808   110.09189993    62.69178019
 Q    146 115 113     1.581202074373    66.74782130   296.82426037
 Q    146 115 113     0.835822947759    79.71062324   316.84863455
 Q     77  22  20     5.441112018696   100.31458303   240.57997497
 Q    149  77  22     1.613536488586    75.15253404   308.88712790
 Q    150 149  77     0.876070773397    23.42166670   129.13129614
 Q    110  91  89     3.565865953734   105.71929263   163.96170806
 Q    152 110  91     1.644414789522   136.37914793    22.14379051
 Q    152 110  91     0.870976463517   117.35052056     7.42942082
 Q     40  38  19     2.452529306655   140.21802060    79.03098216
 Q    155  40  38     1.598780785474    91.20999096   188.07345078
 Q    156 155  40     0.857496355677    22.53180695   353.29243638
 Q    107  79  77     4.285580474101   113.55688705   223.28692635
 Q    158 107  79     1.508045092164    83.25469934     9.14229204
 Q    159 158 107     0.834086326467    26.16978339   118.61073623
 Q    153 152 110     2.420537130473   142.49202031   186.40549215
 Q    161 153 152     1.511059231136    52.88386243   164.11095605
 Q    162 161 153     0.837257427557    26.15508177    51.07237557
 Q    124 123 122     3.386177786236   120.83490680   142.01891597
 Q    164 124 123     1.563841424186    23.38144623   116.31753217
 Q    164 124 123     0.855686858611    47.55436619   121.19744687
 Q     86  35  14     4.678172720197   150.40950440   207.47864434
 Q    167  86  35     1.513406752991    44.02923445   290.38946139
 Q    167  86  35     0.826680107418    58.02243723   318.62651584
 Q     43  41  26     2.187075673131   142.27031842   159.08832228
 Q    170  43  41     1.512415286884    67.86189568   244.71270397
 Q    170  43  41     0.824742384021    49.19677309   223.17824252
 Q    132 131  66     3.077482737563    92.30235974   225.64834812
 Q    173 132 131     1.571559734786    66.46161630    89.61332546
 Q    173 132 131     0.837257427557    86.92765612   104.03283509
 Q     35  14  13     3.260582769997   136.67874600   321.42957091
 Q    176  35  14     1.514793715329    19.31182423    84.16034227
 Q    177 176  35     0.813572369246    23.61395641   166.13059621
 Q    156 155  40     3.031484784722   111.01526391   286.01399354
 Q    179 156 155     1.498732798066    37.40274072    41.58117436
 Q    180 179 156     0.815659242576    26.02516859   149.12834845
 Q     63  62  19     3.440842919983    89.13172801   181.34518142
 Q    182  63  62     1.552997102380    77.80810909   188.49756165
 Q    183 182  63     0.840297566342    23.53793282    68.91076018
 Q    154 152 110     1.794825896849   109.66634687    51.38890442
 Q    185 154 152     1.649030017920   128.84042690   135.01982027
 Q    185 154 152     0.896381615162   152.26442721   135.74000982
 Q    155  40  38     2.509940238332   156.81126712   335.56298833
 Q    188 155  40     1.554670383072    82.96671335   132.78650808
 Q    188 155  40     0.840119039184    88.58420510   110.62485714
 Q    119 114 113     2.184788319266    76.90505618    76.12770885
 Q    191 119 114     1.545477272560    64.54583060   124.22574464
 Q    192 191 119     0.843978672716    26.22375152   289.78508457
 Q     57  56  18     2.699296204569   164.39554014   334.28205782
 Q    194  57  56     1.502165104108    55.28295023   287.60431557
 Q    195 194  57     0.815046010971    25.38732159    10.23479570
 Q    168 167  86     2.635545484335   154.92713453   186.74145153
 Q    197 168 167     1.514001321003    89.80328056   272.66071452
 Q    197 168 167     0.838391316749   116.64128147   277.16374339
 Q    186 185 154     2.220450404760   171.23211993   148.58227720
 Q    200 186 187     1.553222456701    60.29549259   104.50274495
 Q    200 186 187     0.848822714116    50.03594355   131.72708928
 Q    133 131  66     2.143408500496    97.01759816   303.57121101
 Q    203 133 131     1.541622521890   155.23750150   330.06471577
 Q    204 203 133     0.824257241400    24.95081632    84.67817213
 Q     47   9   7     1.767851803744   135.60783967   257.01984707
 Q    206  47   9     1.525712948100   148.65604224   191.66935878
 Q    207 206  47     0.833666600027    25.77388415   208.44930184
 Q    128 101  13     4.546746089238    77.60073585   170.67990007
 Q    209 128 101     1.518716563418    76.86231534   349.53540584
 Q    210 209 128     0.829095893127    26.16837715   270.47767656
 Q    161 153 152     4.133182792958   114.27106919   101.52555380
 Q    212 161 153     1.472616718634    36.61932209   149.85233667
 Q    213 212 161     0.831504660239    29.26537558   287.15122321
 Q     74  22  20     3.474953237095   133.23388526   115.26435730
 Q    215  74  22     1.513737097385     9.58708935   256.96578183
 Q    216 215  74     0.829698740508    25.92043990   203.35992538
 Q     67  65  29     2.753543171988    93.55659583   134.02763402
 Q    218  67  65     1.470918080656    86.09827027   214.77111535
 Q    218  67  65     0.810493676718    77.29045255   188.64909662
 Q    167  86  35     4.076579448508    78.73516256   106.08573027
 Q    221 167  86     1.560961242312   118.63487996   215.79668196
 Q    221 167  86     0.856796358536   139.70388710   232.25773338
 Q    111 110  91     3.557414791671    99.35998346   205.82882313
 Q    224 111 110     1.500966355386   102.87735294    91.88178194
 Q    225 224 111     0.835463942968    26.85118380   239.50172513
 Q    188 155  40     3.689918698291   117.84037211   357.67249880
 Q    227 188 155     1.556727336434    48.63331264   298.95622135
 Q    227 188 155     0.845281018360    51.62041934   268.18563223
 Q    223 221 167     3.644749648467    99.73238890   206.26236313
 Q    230 223 221     1.606393476082     8.01563362   331.73429241
 Q    231 230 223     0.871435597161    23.81249034   129.86014911
 Q    184 183 182     3.766868726144   112.33152151   148.06013571
 Q    233 184 183     1.546544535408   136.86322928    66.24986578
 Q    233 184 183     0.815168694198   137.59652235   104.64298238
 Q     75  74  22     2.164948036328   152.19388154    80.01628132
 Q    236  75  74     1.590094336824    65.81730476   201.83779989
 Q    237 236  75     0.867006343691    24.50927016   313.23075718
 Q    167  86  35     2.370105482885    45.35067579   126.13852476
 Q    239 167  86     1.575912434116   105.22071007   134.10291430
 Q    239 167  86     0.859127464350    89.11923754   152.04113663
 Q     39  38  19     2.306642581763   161.61135228   241.23570337
 Q    242  39  38     1.557112712683    61.74318031   233.76765523
 Q    243 242  39     0.849764673307    25.67867646   316.20363329
 Q    159 158 107     3.674302654927   100.50662947    62.55922889
 Q    245 159 158     1.598530575247    96.63651585   213.62180701
 Q    245 159 158     0.862380426494    95.91066661   189.73815171
 Q    121 119 114     1.862525167615    87.27893043   304.70682189
 Q    248 121 119     1.493284969455   168.33116311   266.54412683
 Q    248 121 119     0.830000000000   165.50659501    79.64855212
 Q    247 245 159     3.135570123598    93.68940760   216.71572700
 Q    251 247 245     1.474245569775    33.42179016    87.66108341
 Q    251 247 245     0.814493707772    61.26019020   100.00081870
 Q     53  42  41     2.055504804178    82.40182484    51.91052287
 Q    254  53  42     1.532383763944   131.72053300    94.85138005
 Q    254  53  42     0.832946576918   155.07034125    99.90325521
 Q    141 140 137     2.771822505140   111.85162695    50.69719334
 Q    257 141 140     1.546091847207   106.22207954   329.23852084
 Q    257 141 140     0.841783820229   104.85778219   303.49267970
 Q    175 173 132     2.252909230306   110.33198297   203.11201271
 Q    260 175 173     1.497297565616   139.31052446   155.20123666
 Q    261 260 175     0.829819257429    25.88820147   217.48056779
 Q    111 110  91     2.078773676955   121.76302267    16.15070251
 Q    263 111 110     1.613319559170    77.15817741   139.15274565
 Q    264 263 111     0.846994687114    22.72426923    75.98849859
 Q    207 206  47     3.708759900560   111.20158875   175.29332459
 Q    266 207 206     1.487313013457    30.58219777   336.03639772
 Q    266 207 206     0.797307970611    54.95928596   320.42336464
 Q    263 111 110     1.987812868456    97.91889631    19.50831463
 Q    269 263 111     1.563617600310    67.86562460   242.18713974
 Q    269 263 111     0.833186653758    63.11671917   218.45593060
 Q    158 107  79     2.850578888577    99.09088098   231.35608538
 Q    272 158 107     1.524631102923    53.80849820    14.02664641
 Q    272 158 107     0.839880943944    29.94213182     1.89767860
 Q     73  71  52     1.936104336032   120.81797284   263.12126951
 Q    275  73  71     1.613102600581   111.14290106   178.10032306
 Q    275  73  71     0.864580823290    88.98335925   173.52515873
 Q     51  50  25     2.255127490853   107.30225798    91.39595386
 Q     92  11  10     1.590565937017    86.62467947    13.92023623
 Q    278  51  50     0.864233764673    82.89093465   163.47283938
 Q    129 128 101     3.581912896763   112.49433891    74.11889981
 Q    281 129 128     1.572036895241   133.98654539   121.94115638
 Q    281 129 128     0.853287759200   120.37081895    98.16009661
 Q     97  95  29     4.601445425081   160.42840327   244.34796848
 Q    284  97  95     1.613288566872    25.02261745   274.03719808
 Q    285 284  97     0.845340168216    23.63303322   105.94726717
 Q    135 134  55     2.224162763828   149.36626756   255.46584200
 Q    287 135 134     1.579905060439    92.57871637   111.02652517
 Q    287 135 134     0.867064011478    72.90479514    95.48752813
 Q    287 135 134     4.469552550312    98.04702125   192.28843401
 Q    290 287 135     1.547158686108   118.28239736   114.98505077
 Q    290 287 135     0.848587060943   112.83981203   141.34377785
 Q    242  39  38     2.547331937538   112.71162033   355.74468169
 Q    293 242  39     1.570923295390    73.02205362   210.93949584
 Q    293 242  39     0.848587060943    53.50291869   195.59132394
 Q    176  35  14     2.055456153753   145.65757072   316.77239946
 Q    296 176  35     1.567832899259    95.17369233   285.56986111
 Q    296 176  35     0.848704895709    77.96631567   269.07051241
 Q    127 125  98     2.207124826556   113.13053322   129.61933483
 Q    299 127 125     1.547417202955   137.31768130   150.66055190
 Q    299 127 125     0.840832920383   150.36695983   187.19913551
 Q    109 108 107     2.221913589679   127.60052170   231.40379220
 Q    302 109 108     1.486270500279   152.00684159   129.46625816
 Q    303 302 109     0.821340367935    26.74892814   120.36591262
 Q    283 281 129     3.046095861919   114.76265078   326.21054290
 Q    305 283 281     1.593141550522   123.39565843   317.96891474
 Q    306 305 283     0.862264460592    22.80775050   188.47819442
 Q    293 242  39     2.591100152445   141.77104113    33.93962960
 Q    308 293 242     1.452583904633    61.69945779   253.05890776
 Q    309 308 293     0.812157620170    28.04519411    30.69119621
 Q    217 216 215     2.115963137675   105.02751090   149.61055147
 Q    311 217 216     1.598530575247   160.55485256   240.60121866
 Q    312 311 217     0.857263086806    24.65838392   193.77090368
 Q    251 247 245     2.014373351690    83.46087811   183.35286844
 Q    314 251 247     1.559647396048    98.88790007    85.23975024
 Q    314 251 247     0.859360227146   119.85349424    70.86317896
 Q    268 266 207     2.282739582169   105.97796784   144.85594001
 Q    317 268 266     1.467855578727   144.28903381   256.33763317
 Q    318 317 268     0.807650914690    26.77574202   213.38907876
 Q    269 263 111     2.394493683433   133.64564895   157.79075756
 Q    320 269 263     1.473499236512   103.26527865   202.80370256
 Q    320 269 263     0.826256618733   128.08584576   217.03544256
 Q    269 263 111     2.585575371170   109.25128441    23.73021640
 Q    323 269 263     1.566971601530    70.98574458    97.75801753
 Q    323 269 263     0.831023465373    48.80385536    98.08449000
 Q    316 314 251     2.104709006015    84.27898678   243.49737451
 Q    326 316 314     1.437949929587   153.52170766    31.35715295
 Q    327 326 316     0.802683000941    28.25418588   178.38930488
 Q     70  68  36     2.459024196709   156.80551667   235.55952270
 Q    329  70  68     1.585749034368    63.14977630   220.98878139
 Q    329  70  68     0.851410594249    43.72504412   207.76609728
 Q    224 111 110     2.480040322253   114.81266703   244.59637507
 Q    332 224 111     1.498265664026    73.41205440     8.90852230
 Q    332 224 111     0.802371485037    57.88427110   343.51411600
 Q    323 269 263     2.358813260943   149.74930501    63.02825296
 Q    335 323 269     1.386434275399    86.03033630     8.66656763
 Q    335 323 269     0.785175139698   104.40658128    32.79309700
 Q    262 261 260     3.946213374870    99.67794190   264.07709390
 Q    338 262 261     1.584581963800    21.31656763   120.90690175
 Q    339 338 262     0.848881617188    22.70295144   113.64585798
 Q    109 108 107     1.997198037251   124.62233416   108.52179228
 Q    341 109 108     1.439340126586   126.23500749   255.09312875
 Q    341 109 108     0.797809501072   152.33315348   233.62483724
 Q    129 128 101     2.118348413269   143.23021870   328.40069373
 Q    344 129 128     1.733291666166    81.55859683   162.79027214
 Q    344 129 128     0.916733330909    73.25818939   144.01134899
 Q    329  70  68     2.340961340988   120.49497826   168.12595792
 Q    347 329  70     1.558621185535   161.41497233   212.05507655
 Q    348 347 329     0.811726554943    24.28722191   139.78488450
 Q    160 159 158     3.667819515734    97.52236797   121.04380206
 Q    350 160 159     1.478309845736    16.99821085   346.52651002
 Q    350 160 159     0.816945530620    41.73543472   324.74751477
 Q    261 260 175     1.980656456834   104.99675847   340.52471309
 Q    353 261 260     1.677766372294    95.33368465   326.22676546
 Q    353 261 260     0.886002257333   116.47747731   334.54292601
 Q    134  55  53     2.503078105054    83.11236836   268.83609411
 Q    356 134  55     1.466321929182    86.55266651    54.45889240
 Q    357 356 134     0.818290901819    27.07343276    57.56633978
 Q    273 272 158     2.210656011233   136.17431867   252.26366346
 Q    359 273 272     1.456056317592   146.20941616    55.76087219
 Q    359 273 272     0.812034482026   132.84853358    95.32874888
 Q    175 173 132     2.173729513992    87.20961882   107.78576882
 Q    362 175 173     1.449517160988   137.28091982   121.42899572
 Q    362 175 173     0.805543294926   162.66505559   147.05551985
 Q    115 113  75     2.070579628993   101.30246514    15.76703963
 Q    365 115 113     1.656079708227   159.33881603   210.04994536
 Q    366 365 115     0.880567998510    22.57022605   159.88166294
 Q    210 209 128     2.917036167071    96.99739902   183.83695756
 Q    368 210 209     1.599187293596    93.34515593   290.47420979
 Q    368 210 209     0.858020978765   102.34711880   311.83667037
 Q    235 233 184     2.127416273323    83.12135457   348.39216723
 Q    371 235 233     1.535252422242   122.15775191    20.08100327
 Q    372 371 235     0.844037913840    24.85352478   130.13128373
 Q    369 368 210     2.494894787361   166.69419578     6.43544037
 Q    374 369 370     1.593267083699    76.96431705   144.76006509
 Q    374 369 370     0.853463531734    58.07478794   157.00100565
 Q    366 365 115     2.098332671432   136.55798678   294.36102304
 Q    377 366 365     1.547223319369    94.11198138   227.29032656
 Q    377 366 365     0.828613299435    73.76168662   217.18941438
 Q    268 266 207     2.306230690976   103.32849939   226.88156201
 Q    380 268 266     1.323706916202   127.86020427   265.95642039
 Q    381 380 268     0.772657750883    33.06876000   137.53529092
 Q     76  74  22     2.152277863102   153.94141066   153.36023901
 Q    383  76  74     1.458972240997    95.98107998   197.47683503
 Q    383  76  74     0.797621464104    68.90027216   205.21190939
 Q    363 362 175     2.800446392988   115.24269051   239.76662662
 Q    386 363 362     1.507746663070    43.47820115   305.85901549
 Q    387 386 363     0.820548596976    25.40948057   212.72438873
 Q    227 188 155     2.727398027425   138.43046787   127.63133813
 Q    389 227 188     1.567928569802    65.11333686   273.54428657
 Q    390 389 227     0.847879708449    23.98737354    24.66453210
 Q     77  22  20     2.460040650071   149.28254004   126.92746633
 Q    392  77  22     1.508641773252   162.84475763   188.79311671
 Q    393 392  77     0.818352002503    25.14539134   174.17006781
 Q     53  42  41     2.275917397447   135.95362026   170.18185439
 Q    395  53  42     1.454269576110   139.20264170   222.50803165
 Q    396 395  53     0.802869852467    28.88811030   153.20712508
 Q    112 111 110     2.053801353588   141.40023398   208.29291892
 Q    398 112 111     1.460068491544   151.18125998    55.02885941
 Q    399 398 112     0.812773031049    28.05114151   122.62823573
 Q    338 262 261     2.394514564583   107.76436569    75.24695133
 Q    401 338 262     1.609906829602   117.38250667   154.87925373
 Q    401 338 262     0.858836422143   103.15413920   174.04035711
 Q    125  98  33     2.163931607052   146.39573677   241.05993171
 Q    404 125  98     1.614868415692    83.11509443   345.72451102
 Q    404 125  98     0.868158971618    70.84911111   323.95624777
 Q    169 167  86     2.117120686215   106.49390836    97.17014633
 Q    407 169 167     1.508144555406   155.79429918    15.92108918
 Q    408 407 169     0.833906469576    25.41921615   157.21736687
 Q    164 124 123     2.514657034269   140.60546041   333.09529511
 Q    410 164 124     1.592639318867    88.88547123   294.62226954
 Q    410 164 124     0.857029754443    68.89264907   307.69247295
 Q    288 287 135     2.429917694079   154.74864205    40.89794608
 Q    413 288 287     1.588867521224    99.74356292   336.40059111
 Q    413 288 287     0.851645466142   119.70904519   326.00177211
 Q    250 248 249     2.040024509657   110.62366416   113.57724103
 Q    416 250 248     1.521216618368   114.96294271     3.33347918
 Q    416 250 248     0.829095893127   138.31294313    18.82885560
 Q    209 128 101     2.854908054561   130.99414115   127.91848152
 Q    419 209 128     1.500999666889    54.39379527    32.27085903
 Q    419 209 128     0.823346828499    72.78941753     9.33316498
 Q    397 396 395     2.070579628993   114.76205240   164.20804529
 Q    422 397 396     1.571177902085   128.38992456   237.19798031
 Q    423 422 397     0.857029754443    24.21161129   128.31833703
 Q    178 177 176     2.397185850117    89.66214909    98.53524665
 Q    425 178 177     1.515981530230   175.38358862   222.61652006
 Q    425 178 177     0.825893455598   153.37644874   292.07458373
 Q    283 281 129     2.020791923974   116.67142392   258.85276691
 Q    428 283 281     1.550032257729   119.56696635   190.56745672
 Q    429 428 283     0.852115015711    24.67536807   170.06934515
 Q    388 387 386     1.961504524593   125.13583547   157.40437750
 Q    431 388 387     1.517036584925   168.48681592    85.17515612
 Q    432 431 388     0.841130192063    26.99474217   121.92458841
 Q    289 287 135     1.929585447706    96.17964463   267.21429514
 Q    434 289 287     1.467685252362   154.36203188   333.21828695
 Q    435 434 289     0.803554602998    26.95953509   196.93766931
 Q    173 132 131     2.963562045917    93.74498309   245.87616048
 Q    437 173 132     1.504858797363    81.92313956    44.66305220
 Q    438 437 173     0.815475321515    25.23083179   293.25861620
 Q     55  53  42     2.269977973461   147.40180717   316.31910541
 Q    440  55  53     1.551902058765    72.89047732   105.98339186
 Q    440  55  53     0.850235261560    61.17262270   130.24566629
 Q    200 186 187     2.870348410908   153.45100346   343.47162402
 Q    443 200 186     1.557273257974   125.11056586   105.53007398
 Q    444 443 200     0.852877482409    25.11456295    75.93941521
 Q    411 410 164     2.216912267096   121.10671416   190.85140649
 Q    446 411 410     1.565662798945    79.58440135   128.12928486
 Q    447 446 411     0.851997652579    23.60792112    60.40696257
 Q    281 129 128     2.236962225877    90.03432339   247.90903504
 Q    449 281 129     1.352922762023    61.34674377     5.72129690
 Q    449 281 129     0.767398201718    48.78816361    41.04622524
 Q    385 383  76     2.301477786119   104.37673419   104.57285645
 Q    452 385 383     1.525352418296   117.72473917   197.40885907
 Q    453 452 385     0.823771813065    24.03456551   205.49863514
 Q     85  83  21     2.161966697246    79.62108094   153.61249395
 Q    455  85  83     1.524303119461   149.92080395   216.02562560
 Q    456 455  85     0.842674314311    25.31940445     9.31640722
 Q    214 213 212     1.897498353095   104.76856872   148.76339625
 Q    458 214 213     1.549612854877   139.97370131   187.86255169
 Q    458 214 213     0.845517592957   164.18007733   175.15969673
 Q    126 125  98     2.190456573411    81.75005627    36.35739428
 Q    461 126 125     1.560801076371   166.90781991   164.47342124
 Q    461 126 125     0.861045875665   157.49888605    76.52067820
 Q    245 159 158     2.321271203457    74.74796094    23.82530379
 Q    464 245 159     1.613195586406    80.24622849   335.05963896
 Q    465 464 245     0.876641317758    23.48991546   233.74569757
 Q    305 283 281     3.341287177122    83.85098662   122.12315030
 Q    467 305 283     1.518551941818    72.66517444   147.34374276
 Q    468 467 305     0.842496290793    25.84572785   168.95001424
 Q    363 362 175     2.044529285679   143.62387483    67.26721882
 Q    470 363 362     1.564768353463    90.20058486   313.55400411
 Q    471 470 363     0.847230783199    23.05873121   302.79985484
 Q    355 353 261     2.098499463903    84.64869602   213.54690183
 Q    473 355 353     1.614713596896   136.36718595   222.74888967
 Q    474 473 355     0.873613186714    22.50603722   137.92509919
 Q    290 287 135     2.186549793625    36.52672247   172.95729557
 Q    476 290 287     1.543146136955   178.70195613    21.03795053
 Q    477 476 290     0.827345151675    23.90456976   246.83946771
 Q    242  39  38     2.117285998631   151.24811087   101.69951345
 Q    479 242  39     1.617930777258   144.89209413    43.14172007
 Q    479 242  39     0.869079973305   129.64778039    69.22916084
 Q    168 167  86     2.183460556090   126.26803198   267.84506865
 Q    482 168 167     1.610279478848    78.72564140   124.55127382
 Q    483 482 168     0.862670273048    22.09761022    15.19781535
 Q    132 131  66     2.121438191416   150.22751157   244.72583881
 Q    485 132 131     1.592670712985    74.87681856   270.20647249
 Q    485 132 131     0.855336191214    65.46802534   247.22654297
 Q    414 413 288     2.737316203876   150.10962669    48.84466022
 Q    488 414 413     1.566205605915    57.14451702   284.02264939
 Q    489 488 414     0.852408352845    24.92507905    20.86553901
 Q     46  44  38     2.762046342841   138.18012942   146.93431708
 Q    491  46  44     1.507083275735    86.80088899   329.56295685
 Q    492 491  46     0.835942581760    25.84731345   135.74299647
 Q    457 456 455     2.114000946074    89.61725644   251.57557822
 Q    494 457 456     1.545606677004   113.85655885    45.13452237
 Q    494 457 456     0.850999412456   137.96062299    53.76541566
 Q     37  35  14     2.803230279517   137.25662275   156.92736108
 Q    497  37  35     1.478208375027   133.16022072    12.65072389
 Q    498 497  37     0.819328993750    28.02742128   192.94661295
 Q    272 158 107     2.520059523107   125.00817908    98.10868367
 Q    500 272 158     1.429790194399    96.89404440    28.60439363
 Q    500 272 158     0.803803458564   112.87168816     3.98384904
 Q     60  59  31     2.192920427193   173.54332939    66.80536045
 Q    503  60  59     1.694815624190    71.49501176   288.50998235
 Q    503  60  59     0.893140526457    60.17189062   267.90720086
 Q    359 273 272     2.541082446518    74.00404894   280.93197357
 Q    506 359 273     1.544441646680    79.63201586   289.03466132
 Q    507 506 359     0.848704895709    26.16076734    50.04319782
 Q    241 239 167     1.843529224070   120.04958338    12.20460414
 Q    509 241 239     1.495593527667   136.31974711   258.93058747
 Q    510 509 241     0.816578226504    25.48904879   155.62726913
 Q     47   9   7     2.017201031132    82.13332331   136.46407042
 Q    512  47   9     1.530653455228   134.23904914   134.77499580
 Q    512  47   9     0.841486779456   144.91957602    98.66063557
 Q    344 129 128     2.025586334867   119.35529043   341.16040840
 Q    515 344 129     1.456159331941    79.00407086   307.69505743
 Q    516 515 344     0.797370679170    26.92888887   321.47693097
 Q     37  35  14     2.166494864984   143.39248905   263.91455168
 Q    518  37  35     1.473533168951    78.78671937   159.91450935
 Q    519 518  37     0.806287789812    25.87318327    38.89671654
 Q    352 350 160     1.926966527992   106.89881499   110.93465408
 Q    521 352 350     1.571018777736   142.60212345   282.63813577
 Q    522 521 352     0.860755482120    25.27593717   139.63699211
 Q    355 353 261     2.073137718532   104.92250825   110.17994132
 Q    524 355 353     1.421196678859   154.48555312    73.03376425
 Q    525 524 355     0.806597793203    30.28412239   158.68062791
 Q    305 283 281     2.218760915466    85.09825800    80.21721016
 Q    527 305 283     1.650000000000    75.04090778     3.93601096
 Q    527 305 283     0.893756118860    76.75331006    28.82879832
 Q    515 344 129     2.176809592041   116.83113730    72.21570391
 Q    530 515 344     1.491643389018    86.67899764   110.99787341
 Q    531 530 515     0.796366749683    28.36248756   323.07946269
 Q    499 498 497     2.606242505984   102.00086689   258.77794054
 Q    533 499 498     1.531992167082   144.44927125   305.90563362
 Q    533 499 498     0.841011296000   169.83873759   307.89053112
 Q    261 260 175     2.131173385720   143.41532708    71.94119572
 Q    536 261 260     1.571273368959    69.86898858   190.11629478
 Q    536 261 260     0.860232526704    57.87843343   214.35723331
 Q    285 284  97     2.346273641330    81.02663931   352.39549762
 Q    539 285 284     1.556566734837   160.34779453   266.30442920
 Q    540 539 285     0.839702328209    24.16672873   104.56151034
 Q    198 197 168     2.265855246921   146.38060336   307.28242604
 Q    542 198 197     1.490335532691    90.25620335    55.28814395
 Q    543 542 198     0.823711114408    25.59945651   333.68784871
 Q    454 453 452     2.089090711290   111.56712933   201.99991390
 Q    545 454 453     1.511985449665   136.88818363   290.95679947
 Q    545 454 453     0.850470458041   156.35085093   328.60961860
 Q    238 237 236     2.059757267253    97.29305048   243.71991027
 Q    548 238 237     1.634808857329   152.88424313   235.63107032
 Q    549 548 238     0.879147314163    22.24176677   188.99204101
 Q     65  29  17     1.919713520294   129.72006366   316.08090334
 Q    551  65  29     1.523318745371   149.85342162   214.74624070
 Q    552 551  65     0.820975030071    24.93863107   178.32051585
 Q    493 492 491     2.245640220516   107.84939684   246.06997516
 Q    554 493 492     1.620493751916   149.44085910    52.18508526
 Q    554 493 492     0.870689382042   155.81948675     5.40675840
 Q    146 115 113     2.462234757289   100.49180004   158.40650176
 Q    557 146 115     1.544894818426    82.24633050    27.95084931
 Q    557 146 115     0.835882766900    61.17192319    15.95526019
 Q    278  51  50     2.367635951746    98.99289661   314.89793414
 Q    560 278  51     1.665232716469    67.40075021    40.00454243
 Q    561 560 278     0.887355622059    22.93912375    69.20342924
 Q     62  19  17     2.093322717595    88.94291121    88.14175812
 Q    563  62  19     1.541460346555   146.27671258   338.55583498
 Q    563  62  19     0.836062198643   164.24528481   295.03572490
 Q     83  21  20     1.959719367665    74.72061647    96.82901958
 Q    566  83  21     1.528594125332   117.34439727    49.51468675
 Q    567 566  83     0.819145896651    23.67029604   177.10488705
 Q    376 374 369     2.129553943905    99.59675051   102.04170277
 Q    569 376 374     1.432375649053   147.14116447   168.38299020
 Q    570 569 376     0.791770168673    29.05382670   194.49808119
 Q    142 141 140     2.232868110749   130.46860020   245.18375692
 Q    572 142 141     1.554702543897   131.14507993   324.65259078
 Q    573 572 142     0.835284382710    24.00512648   117.07053424
 Q    234 233 184     2.171957642313   166.81644460   243.72787738
 Q    575 234 235     1.481013166721    84.99738400   264.51640614
 Q    575 234 235     0.819939022123    68.64143105   243.89332990
 Q    496 494 457     1.983960685094    98.69378231   254.59961528
 Q    578 496 494     1.475499915283   153.92107386    22.83903941
 Q    578 496 494     0.813695274658   172.79720105   113.67264863
 Q    418 416 250     2.034182882634   104.13977138   193.26428678
 Q    581 418 416     1.540454478393   134.43990209    12.24341057
 Q    582 581 418     0.841902607194    24.42962259   161.70093451
 Q    377 366 365     2.540747921381   127.50120926    38.97890628
 Q    584 377 366     1.482531618550    72.88684139    72.58519234
 Q    585 584 377     0.818901703503    25.97617768   332.25056325
 Q    468 467 305     2.366622065307   142.83693486   324.81517083
 Q    587 468 467     1.582213639178    68.60298680    73.72817823
 Q    587 468 467     0.861684396981    56.31633928    96.75201820
 Q    300 299 127     2.162683518225   119.93899402   324.47663151
 Q    590 300 299     1.540064933696    84.63531795   215.95702634
 Q    591 590 300     0.844570896965    27.12846112   304.96268454
 Q    235 233 184     1.936104336032    98.43832164   122.55835757
 Q    593 235 233     1.486135929180   138.48554885    15.49081614
 Q    593 235 233     0.822009732302   163.99415915    13.49408630
 Q     77  22  20     2.274335067663   101.84273718   195.46204748
 Q    596  77  22     1.645904006921   131.23669287   147.78204429
 Q    596  77  22     0.872868833216   153.58938392   154.30236776
 Q    303 302 109     2.518273217902   134.49811427   316.71746501
 Q    599 303 302     1.670119756185    80.05992802   315.68846063
 Q    600 599 303     0.881532756056    19.20858144   357.98077226
 Q    130 129 128     2.252221125911    96.23611259   244.02089662
 Q    602 130 129     1.534698667491   160.67845418   239.85179754
 Q    603 602 130     0.820426718239    22.59066465    94.25349039
 Q    229 227 188     2.334566340886    80.05810974   210.75592714
 Q    605 229 227     1.535219853962   155.20608397    60.18556879
 Q    606 605 229     0.838689453850    25.22409094   128.72612910
 Q    491  46  44     2.041494550568    69.86098623   182.54423534
 Q    608 491  46     1.491878011099    91.66135582   320.34972708
 Q    608 491  46     0.813265024454    71.50048553   336.45757669

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.015373209398     0.00000000     0.00000000
 H      1   2   0     2.005069779526   107.76701812     0.00000000
 C      1   2   3     2.855425588445   107.50799758   238.57427275
 H      4   1   2     2.050418167380   104.04917809   169.99817734
 H      4   1   2     2.114214248083   106.48106858   279.59811356
 C      4   1   2     3.004961664996   120.60252100    42.82249932
 H      7   4   1     2.080072639563   108.22450564    67.51623626
 H      7   4   1     2.055723268529   114.67655867   309.43138330
 C      7   4   1     3.009414825934   111.67742390   184.36943050
 H     10   7   4     2.050853528059   115.64141713   299.07394966
 H     10   7   4     2.091799649694   108.98922907   177.26638666
 O     10   7   4     2.571486107979   112.32287324    56.28844855
 H     13  10   7     1.766565476348   110.17366807    60.34885216
 O      1   2   3     2.730637916355   104.90541817   119.42369204
 H     15   1   2     1.840519526481   106.22364185   315.59502200
 O     16  15   1     3.223021963130   170.89313007   180.45549719
 H     17  16  15     1.792054304339    86.13578104   207.85082987
 H     17  16  15     1.783164645352   129.78258416   313.72031362
 O      8   7   4     4.919788666487   136.31186093   137.09734319
 H     20   8   7     1.821209774602    81.29816128    64.03255500
 H     20   8   7     1.977090690155   136.61088550   169.70377014
 O     14  13  10     5.425916782343    88.64226421   116.93526747
 H     23  14  13     1.815514490967    30.15924866    30.96552054
 H     23  14  13     1.777246991769    76.07605253   262.09784890
 O      5   4   1     5.325072547585   140.44810057   291.24247184
 H     26   5   4     1.849230031962    87.19384723    79.87474454
 H     26   5   4     1.834592224911    68.26649012   339.92995973
 O     17  16  15     5.311239946073    81.74934406    47.29253994
 H     29  17  16     1.834300224131     8.06044478   191.55851284
 H     29  17  16     1.895009980039    95.98348801   335.49925301
 O     27  26   5     3.439664953411   169.90301680   225.00535402
 H     32  27  26     1.819738565238   110.78166515   204.06344228
 H     32  27  26     1.849519675637   128.19291700    86.25646350
 O     14  13  10     5.904025848258   123.01865196   216.08984181
 H     35  14  13     1.858956553071    63.05431399    49.32270118
 H     35  14  13     1.749196493564   122.84274206   144.37208311
 O     19  17  16     4.445236810689   122.30346874   143.15677623
 H     38  19  17     1.819051593664    99.76115994   134.45523399
 H     38  19  17     1.898116787368   152.33262350   309.93674573
 O     26   5   4     6.368489220246   162.88765905    14.89416073
 H     41  26   5     1.768888643020    13.59319987   108.81489612
 H     41  26   5     1.899151260389   118.56019960    79.75513671
 O     38  19  17     5.448542860054    70.00436996    56.21599010
 H     44  38  19     1.835565225364    18.79328758   333.57817903
 H     44  38  19     1.829133857453    94.58931348   213.98834352
 O      9   7   4     6.170382664870   153.37191001   353.28266126
 H     47   9   7     1.786965640103   101.67840171    34.51393600
 H     47   9   7     1.819051593664    28.01941245   272.68553641
 O     25  23  14     4.267309579448   145.67465780   135.86459485
 H     50  25  23     1.861260331570    89.44613449   274.07370696
 H     50  25  23     1.753478498732   141.63024677   163.42170066
 O     42  41  43     4.811422354084   122.71293059   272.81226466
 H     53  42  41     1.847781132553    67.53042288   216.64969051
 H     53  42  41     1.884995898382    89.83080077   327.09926882
 O     18  17  16     4.773569406584   128.13614371   263.13042884
 H     56  18  17     1.837315327677   129.03261178   172.75285334
 H     56  18  17     1.838481137012    78.99347213   277.34181186
 O     31  29  17     3.384140217241   177.02692275   272.44292396
 H     59  31  29     1.869683233238    97.00553654    12.59810272
 H     59  31  29     1.858956553071    80.16533306   121.13661823
 O     19  17  16     4.188632433527   143.85621087   275.46963988
 H     62  19  17     1.797625264877   119.09569853   243.23666824
 H     62  19  17     1.887267891049    96.39862754   349.90191558
 O     29  17  16     5.799335208713   135.21988272   160.62013279
 H     65  29  17     1.816301109067    43.55048441   146.72065046
 H     65  29  17     1.838675366703    88.04624975    36.90413971
 O     36  35  14     4.404197203432   142.42274083   168.66017519
 H     68  36  35     1.858668379983   109.85611624   210.36295419
 H     68  36  35     1.752052326476    98.22696007    96.35879508
 O     52  50  25     4.506392631177   135.79473730    68.93205524
 H     71  52  50     1.871687641905    68.21410938   220.40272051
 H     71  52  50     1.839257932710   119.48831821   318.85908208
 O     22  20   8     3.217255274339   171.40436564    99.39237831
 H     74  22  20     1.935747493575   114.52136219   218.34113339
 H     74  22  20     1.864423378934   102.67286141   329.89176113
 O     22  20   8     6.262068838222    83.82539352   182.54191040
 H     77  22  20     1.850967214150    12.78552384    94.63246402
 H     77  22  20     1.794941424615    98.26751391   342.35641856
 O     28  26   5     5.108206235164    85.96849511   259.68705236
 H     80  28  26     1.834592224911    72.29468289   171.96756011
 H     80  28  26     1.806839089718    32.27293038    46.12368984
 O     21  20   8     4.746298396020   119.71931253    91.34477655
 H     83  21  20     1.887740878674    98.76902256   203.80244891
 H     83  21  20     1.775739359383   109.62292634   313.03587025
 O     35  14  13     5.693848640650    79.57300445   254.51670639
 H     86  35  14     1.823659152709    97.97859534   355.27133864
 H     86  35  14     1.840810540717    35.19562769   105.89193867
 O     14  13  10     3.421239438513   168.30263676   337.95892751
 H     89  14  13     1.860492722368    96.02213457   201.42190658
 H     89  14  13     1.793647772969   132.34053756    77.44027996
 O     11  10   7     5.426212941572   152.35078669   201.60506227
 H     92  11  10     1.869492225092    64.16086792   147.33712445
 H     92  11  10     1.839257932710    77.30238389   260.47088972
 O     29  17  16     5.504328160239   100.53213431    96.95152229
 H     95  29  17     1.826007464641    10.70152014   207.20006531
 H     95  29  17     1.852028023332   118.36248165   188.58681287
 O     33  32  27     4.337034694757   151.66129740    19.69804882
 H     98  33  32     1.766565476348   110.77213148   342.91226342
 H     98  33  32     1.863273801158   104.64929210   235.04143130
 O     13  10   7     5.287215981985   109.45861964   267.80088065
 H    101  13  10     1.805751733984   101.87380759   169.20660226
 H    101  13  10     1.821405846065     7.52442813    76.23112505
 O     28  26   5     3.568081184160   164.28024251   136.52280491
 H    104  28  26     1.842071071141    91.10207031    20.55904243
 H    104  28  26     1.860300770578    97.17941027   127.25697423
 Q     79  77  22     7.379737438833   110.66947576   197.49139212
 Q    107  79  77     2.842075229406    27.98908852   201.98182967
 Q    108 107  79     1.548768629358    26.39581134    25.34581832
 Q     91  89  14     9.620562155078   164.71436757   123.64085663
 Q    110  91  89     2.784125246424    24.67046791   134.83529636
 Q    111 110  91     1.533591639780    26.00381721   265.51306637
 Q     75  74  22    11.378913381263   161.39024403    94.72438323
 Q    113  75  74     2.971981128432    90.56994323   303.37279054
 Q    113  75  74     1.614472124940    95.61114440   326.58409515
 Q     95  29  17     3.876242433544    97.16490539   350.81494649
 Q    116  95  29     2.925964951653   161.93192894   333.44919674
 Q    117 116  95     1.585569191900    24.47539888   216.06233239
 Q    114 113  75     6.208260871387   149.75152970   192.93238444
 Q    119 114 113     2.902314213633    79.14056860   307.64724356
 Q    119 114 113     1.585794398803    94.10394980   288.46153881
 Q     44  38  19     3.401192072120   105.50004455    82.13371923
 Q    122  44  38     3.032348085423   150.28014187   350.51933041
 Q    123 122  44     1.619992458783    22.29173983   152.82721700
 Q     98  33  32     5.991504779057   102.26497773    87.01855898
 Q    125  98  33     3.071662492827    18.01351122     4.96968666
 Q    125  98  33     1.629662829328    41.43738885     4.02280713
 Q    101  13  10     4.122289321315    91.31062408   253.01955990
 Q    128 101  13     2.743554357852   161.49520293   142.91472076
 Q    129 128 101     1.529394482827    27.47165181   225.58350875
 Q     66  65  29     9.848972700307   118.13162184   231.32661258
 Q    131  66  65     2.807881229791    57.38422762   182.45429824
 Q    131  66  65     1.576761033380    31.85808831   167.66128811
 Q     55  53  42     5.385089536123   120.40191741   168.64017849
 Q    134  55  53     2.995201019025   106.02281792    56.94214259
 Q    134  55  53     1.635896086859   100.05490721    82.13928785
 Q     66  65  29     8.979619883213   113.00355537   154.75986632
 Q    137  66  65     2.954567320821   147.61936149   277.54282704
 Q    137  66  65     1.617013819171   159.75636446   328.29195099
 Q    137  66  65     5.153550299783    63.62795584    91.45806122
 Q    140 137  66     2.912754005627    97.00302674    38.60078644
 Q    141 140 137     1.616019719253    26.51215916   326.35253610
 Q     57  56  18     4.051601035897    93.98316629    13.45171291
 Q    143  57  56     3.017413954064   160.46569349    81.75835301
 Q    144 143  57     1.604710214160    23.69625548   226.76560681
 Q    115 113  75     7.930052836722   110.09189993    62.69178019
 Q    146 115 113     2.988038882952    66.74782130   296.82426037
 Q    146 115 113     1.579476467711    79.71062324   316.84863455
 Q     77  22  20    10.282211579323   100.31458303   240.57997497
 Q    149  77  22     3.049142070517    75.15253404   308.88712790
 Q    150 149  77     1.655533835652    23.42166670   129.13129614
 Q    110  91  89     6.738510082831   105.71929263   163.96170806
 Q    152 110  91     3.107493602767   136.37914793    22.14379051
 Q    152 110  91     1.645906985138   117.35052056     7.42942082
 Q     40  38  19     4.634608724993   140.21802060    79.03098216
 Q    155  40  38     3.021257832721    91.20999096   188.07345078
 Q    156 155  40     1.620433273066    22.53180695   353.29243638
 Q    107  79  77     8.098573420932   113.55688705   223.28692635
 Q    158 107  79     2.849792221794    83.25469934     9.14229204
 Q    159 158 107     1.576194729072    26.16978339   118.61073623
 Q    153 152 110     4.574152273582   142.49202031   186.40549215
 Q    161 153 152     2.855488118980    52.88386243   164.11095605
 Q    162 161 153     1.582187241675    26.15508177    51.07237557
 Q    124 123 122     6.398948656754   120.83490680   142.01891597
 Q    164 124 123     2.955232008593    23.38144623   116.31753217
 Q    164 124 123     1.617013819171    47.55436619   121.19744687
 Q     86  35  14     8.840465248355   150.40950440   207.47864434
 Q    167  86  35     2.859924292381    44.02923445   290.38946139
 Q    167  86  35     1.562199003380    58.02243723   318.62651584
 Q     43  41  26     4.132974056378   142.27031842   159.08832228
 Q    170  43  41     2.858050692966    67.86189568   244.71270397
 Q    170  43  41     1.558537236836    49.19677309   223.17824252
 Q    132 131  66     5.815599555865    92.30235974   225.64834812
 Q    173 132 131     2.969817501843    66.46161630    89.61332546
 Q    173 132 131     1.582187241675    86.92765612   104.03283509
 Q     35  14  13     6.161608472276   136.67874600   321.42957091
 Q    176  35  14     2.862545271357    19.31182423    84.16034227
 Q    177 176  35     1.537428968000    23.61395641   166.13059621
 Q    156 155  40     5.728676022273   111.01526391   286.01399354
 Q    179 156 155     2.832194536271    37.40274072    41.58117436
 Q    180 179 156     1.541372587071    26.02516859   149.12834845
 Q     63  62  19     6.502250788611    89.13172801   181.34518142
 Q    182  63  62     2.934739210271    77.80810909   188.49756165
 Q    183 182  63     1.587932271387    23.53793282    68.91076018
 Q    154 152 110     3.391729403114   109.66634687    51.38890442
 Q    185 154 152     3.116215120483   128.84042690   135.01982027
 Q    185 154 152     1.693915764138   152.26442721   135.74000982
 Q    155  40  38     4.743099662957   156.81126712   335.56298833
 Q    188 155  40     2.937901252524    82.96671335   132.78650808
 Q    188 155  40     1.587594903951    88.58420510   110.62485714
 Q    119 114 113     4.128651584002    76.90505618    76.12770885
 Q    191 119 114     2.920528791338    64.54583060   124.22574464
 Q    192 191 119     1.594888554304    26.22375152   289.78508457
 Q     57  56  18     5.100930580968   164.39554014   334.28205782
 Q    194  57  56     2.838680654698    55.28295023   287.60431557
 Q    195 194  57     1.540213747280    25.38732159    10.23479570
 Q    168 167  86     4.980459178886   154.92713453   186.74145153
 Q    197 168 167     2.861047863091    89.80328056   272.66071452
 Q    197 168 167     1.584329981713   116.64128147   277.16374339
 Q    186 185 154     4.196043158951   171.23211993   148.58227720
 Q    200 186 187     2.935165068221    60.29549259   104.50274495
 Q    200 186 187     1.604042465932    50.03594355   131.72708928
 Q    133 131  66     4.050455059057    97.01759816   303.57121101
 Q    203 133 131     2.913244368258   155.23750150   330.06471577
 Q    204 203 133     1.557620450147    24.95081632    84.67817213
 Q     47   9   7     3.340755754434   135.60783967   257.01984707
 Q    206  47   9     2.883179630887   148.65604224   191.66935878
 Q    207 206  47     1.575401561048    25.77388415   208.44930184
 Q    128 101  13     8.592104909137    77.60073585   170.67990007
 Q    209 128 101     2.869958379910    76.86231534   349.53540584
 Q    210 209 128     1.566764176769    26.16837715   270.47767656
 Q    161 153 152     7.810583540125   114.27106919   101.52555380
 Q    212 161 153     2.782842298452    36.61932209   149.85233667
 Q    213 212 161     1.571316086932    29.26537558   287.15122321
 Q     74  22  20     6.566709946293   133.23388526   115.26435730
 Q    215  74  22     2.860548552815     9.58708935   256.96578183
 Q    216 215  74     1.567903393219    25.92043990   203.35992538
 Q     67  65  29     5.203442492986    93.55659583   134.02763402
 Q    218  67  65     2.779632337872    86.09827027   214.77111535
 Q    218  67  65     1.531611082272    77.29045255   188.64909662
 Q    167  86  35     7.703618720852    78.73516256   106.08573027
 Q    221 167  86     2.949789253635   118.63487996   215.79668196
 Q    221 167  86     1.619110470173   139.70388710   232.25773338
 Q    111 110  91     6.722539701019    99.35998346   205.82882313
 Q    224 111 110     2.836415347909   102.87735294    91.88178194
 Q    225 224 111     1.578798046976    26.85118380   239.50172513
 Q    188 155  40     6.972935796206   117.84037211   357.67249880
 Q    227 188 155     2.941788331048    48.63331264   298.95622135
 Q    227 188 155     1.597349630903    51.62041934   268.18563223
 Q    223 221 167     6.887578662308    99.73238890   206.26236313
 Q    230 223 221     3.035643733113     8.01563362   331.73429241
 Q    231 230 223     1.646774621985    23.81249034   129.86014911
 Q    184 183 182     7.118350274845   112.33152151   148.06013571
 Q    233 184 183     2.922545625833   136.86322928    66.24986578
 Q    233 184 183     1.540445584980   137.59652235   104.64298238
 Q     75  74  22     4.091158882830   152.19388154    80.01628132
 Q    236  75  74     3.004842823697    65.81730476   201.83779989
 Q    237 236  75     1.638404545948    24.50927016   313.23075718
 Q    167  86  35     4.478850271157    45.35067579   126.13852476
 Q    239 167  86     2.978042911520   105.22071007   134.10291430
 Q    239 167  86     1.623515621751    89.11923754   152.04113663
 Q     39  38  19     4.358922768372   161.61135228   241.23570337
 Q    242  39  38     2.942516586619    61.74318031   233.76765523
 Q    243 242  39     1.605822510831    25.67867646   316.20363329
 Q    159 158 107     6.943425750951   100.50662947    62.55922889
 Q    245 159 158     3.020785003917    96.63651585   213.62180701
 Q    245 159 158     1.629662829328    95.91066661   189.73815171
 Q    121 119 114     3.519662484328    87.27893043   304.70682189
 Q    248 121 119     2.821899632171   168.33116311   266.54412683
 Q    248 121 119     1.568472691155   165.50659501    79.64855212
 Q    247 245 159     5.925368807306    93.68940760   216.71572700
 Q    251 247 245     2.785920381021    33.42179016    87.66108341
 Q    251 247 245     1.539170045491    61.26019020   100.00081870
 Q     53  42  41     3.884341146856    82.40182484    51.91052287
 Q    254  53  42     2.895785645922   131.72053300    94.85138005
 Q    254  53  42     1.574040914563   155.07034125    99.90325521
 Q    141 140 137     5.237985426554   111.85162695    50.69719334
 Q    257 141 140     2.921690169110   106.22207954   329.23852084
 Q    257 141 140     1.590740884200   104.85778219   303.49267970
 Q    175 173 132     4.257381449863   110.33198297   203.11201271
 Q    260 175 173     2.829482340001   139.31052446   155.20123666
 Q    261 260 175     1.568131137195    25.88820147   217.48056779
 Q    111 110  91     3.928312943849   121.76302267    16.15070251
 Q    263 111 110     3.048732133330    77.15817741   139.15274565
 Q    264 263 111     1.600587995533    22.72426923    75.98849859
 Q    207 206  47     7.008540508527   111.20158875   175.29332459
 Q    266 207 206     2.810614270852    30.58219777   336.03639772
 Q    266 207 206     1.506693708848    54.95928596   320.42336464
 Q    263 111 110     3.756421926867    97.91889631    19.50831463
 Q    269 263 111     2.954809042766    67.86562460   242.18713974
 Q    269 263 111     1.574494594040    63.11671917   218.45593060
 Q    158 107  79     5.386813422548    99.09088098   231.35608538
 Q    272 158 107     2.881135239783    53.80849820    14.02664641
 Q    272 158 107     1.587144969153    29.94213182     1.89767860
 Q     73  71  52     3.658706961797   120.81797284   263.12126951
 Q    275  73  71     3.048322141014   111.14290106   178.10032306
 Q    275  73  71     1.633820976657    88.98335925   173.52515873
 Q     51  50  25     4.261573354789   107.30225798    91.39595386
 Q     92  11  10     3.005734018907    86.62467947    13.92023623
 Q    278  51  50     1.633165130919    82.89093465   163.47283938
 Q    129 128 101     6.768834410443   112.49433891    74.11889981
 Q    281 129 128     2.970719204426   133.98654539   121.94115638
 Q    281 129 128     1.612480178315   120.37081895    98.16009661
 Q     97  95  29     8.695471673588   160.42840327   244.34796848
 Q    284  97  95     3.048673566374    25.02261745   274.03719808
 Q    285 284  97     1.597461407932    23.63303322   105.94726717
 Q    135 134  55     4.203058500901   149.36626756   255.46584200
 Q    287 135 134     2.985587881826    92.57871637   111.02652517
 Q    287 135 134     1.638513522272    72.90479514    95.48752813
 Q    287 135 134     8.446230261259    98.04702125   192.28843401
 Q    290 287 135     2.923706202462   118.28239736   114.98505077
 Q    290 287 135     1.603597145972   112.83981203   141.34377785
 Q    242  39  38     4.813759734137   112.71162033   355.74468169
 Q    293 242  39     2.968614805685    73.02205362   210.93949584
 Q    293 242  39     1.603597145972    53.50291869   195.59132394
 Q    176  35  14     3.884249210876   145.65757072   316.77239946
 Q    296 176  35     2.962774803352    95.17369233   285.56986111
 Q    296 176  35     1.603819821408    77.96631567   269.07051241
 Q    127 125  98     4.170861465569   113.13053322   129.61933483
 Q    299 127 125     2.924194728503   137.31768130   150.66055190
 Q    299 127 125     1.588943943909   150.36695983   187.19913551
 Q    109 108 107     4.198808177731   127.60052170   231.40379220
 Q    302 109 108     2.808644206454   152.00684159   129.46625816
 Q    303 302 109     1.552108358132    26.74892814   120.36591262
 Q    283 281 129     5.756286956698   114.76265078   326.21054290
 Q    305 283 281     3.010601223057   123.39565843   317.96891474
 Q    306 305 283     1.629443685532    22.80775050   188.47819442
 Q    293 242  39     4.896469673682   141.77104113    33.93962960
 Q    308 293 242     2.744985766299    61.69945779   253.05890776
 Q    309 308 293     1.534755479698    28.04519411    30.69119621
 Q    217 216 215     3.998590839679   105.02751090   149.61055147
 Q    311 217 216     3.020785003917   160.55485256   240.60121866
 Q    312 311 217     1.619992458783    24.65838392   193.77090368
 Q    251 247 245     3.806613966164    83.46087811   183.35286844
 Q    314 251 247     2.947306444015    98.88790007    85.23975024
 Q    314 251 247     1.623955479690   119.85349424    70.86317896
 Q    268 266 207     4.313752645361   105.97796784   144.85594001
 Q    317 268 266     2.773845047943   144.28903381   256.33763317
 Q    318 317 268     1.526239040576    26.77574202   213.38907876
 Q    269 263 111     4.524937291092   133.64564895   157.79075756
 Q    320 269 263     2.784510015549   103.26527865   202.80370256
 Q    320 269 263     1.561398725745   128.08584576   217.03544256
 Q    269 263 111     4.886029350123   109.25128441    23.73021640
 Q    323 269 263     2.961147186523    70.98574458    97.75801753
 Q    323 269 263     1.570406760417    48.80385536    98.08449000
 Q    316 314 251     3.977323612966    84.27898678   243.49737451
 Q    326 316 314     2.717331561211   153.52170766    31.35715295
 Q    327 326 316     1.516851044133    28.25418588   178.38930488
 Q     70  68  36     4.646882288466   156.80551667   235.55952270
 Q    329  70  68     2.996631392086    63.14977630   220.98878139
 Q    329  70  68     1.608932850650    43.72504412   207.76609728
 Q    224 111 110     4.686597010140   114.81266703   244.59637507
 Q    332 224 111     2.831311780867    73.41205440     8.90852230
 Q    332 224 111     1.516262364387    57.88427110   343.51411600
 Q    323 269 263     4.457511064244   149.74930501    63.02825296
 Q    335 323 269     2.619981083185    86.03033630     8.66656763
 Q    335 323 269     1.483765981193   104.40658128    32.79309700
 Q    262 261 260     7.457262544521    99.67794190   264.07709390
 Q    338 262 261     2.994425948333    21.31656763   120.90690175
 Q    339 338 262     1.604153776606    22.70295144   113.64585798
 Q    109 108 107     3.774157325610   124.62233416   108.52179228
 Q    341 109 108     2.719958652811   126.23500749   255.09312875
 Q    341 109 108     1.507641464066   152.33315348   233.62483724
 Q    129 128 101     4.003098357305   143.23021870   328.40069373
 Q    344 129 128     3.275446559262    81.55859683   162.79027214
 Q    344 129 128     1.732374933256    73.25818939   144.01134899
 Q    329  70  68     4.423775824564   120.49497826   168.12595792
 Q    347 329  70     2.945367187190   161.41497233   212.05507655
 Q    348 347 329     1.533940884474    24.28722191   139.78488450
 Q    160 159 158     6.931174393389    97.52236797   121.04380206
 Q    350 160 159     2.793600749520    16.99821085   346.52651002
 Q    350 160 159     1.543803319203    41.73543472   324.74751477
 Q    261 260 175     3.742898268800   104.99675847   340.52471309
 Q    353 261 260     3.170518960338    95.33368465   326.22676546
 Q    353 261 260     1.674301620396   116.47747731   334.54292601
 Q    134  55  53     4.730132110366    83.11236836   268.83609411
 Q    356 134  55     2.770946870317    86.55266651    54.45889240
 Q    357 356 134     1.546345702318    27.07343276    57.56633978
 Q    273 272 158     4.177534437537   136.17431867   252.26366346
 Q    359 273 272     2.751547675815   146.20941616    55.76087219
 Q    359 273 272     1.534522782331   132.84853358    95.32874888
 Q    175 173 132     4.107753470667    87.20961882   107.78576882
 Q    362 175 173     2.739190460687   137.28091982   121.42899572
 Q    362 175 173     1.522256216426   162.66505559   147.05551985
 Q    115 113  75     3.912828437273   101.30246514    15.76703963
 Q    365 115 113     3.129537104493   159.33881603   210.04994536
 Q    366 365 115     1.664032359479    22.57022605   159.88166294
 Q    210 209 128     5.512399478507    96.99739902   183.83695756
 Q    368 210 209     3.022026021744    93.34515593   290.47420979
 Q    368 210 209     1.621424667024   102.34711880   311.83667037
 Q    235 233 184     4.020234129428    83.12135457   348.39216723
 Q    371 235 233     2.901206624477   122.15775191    20.08100327
 Q    372 371 235     1.595000503805    24.85352478   130.13128373
 Q    369 368 210     4.714667881060   166.69419578     6.43544037
 Q    374 369 370     3.010838446383    76.96431705   144.76006509
 Q    374 369 370     1.612812340267    58.07478794   157.00100565
 Q    366 365 115     3.965274086866   136.55798678   294.36102304
 Q    377 366 365     2.923828341624    94.11198138   227.29032656
 Q    377 366 365     1.565852206856    73.76168662   217.18941438
 Q    268 266 207     4.358144407589   103.32849939   226.88156201
 Q    380 268 266     2.501443553199   127.86020427   265.95642039
 Q    381 380 268     1.460111544421    33.06876000   137.53529092
 Q     76  74  22     4.067215725365   153.94141066   153.36023901
 Q    383  76  74     2.757057972478    95.98107998   197.47683503
 Q    383  76  74     1.507286125695    68.90027216   205.21190939
 Q    363 362 175     5.292076735475   115.24269051   239.76662662
 Q    386 363 362     2.849228272537    43.47820115   305.85901549
 Q    387 386 363     1.550612127859    25.40948057   212.72438873
 Q    227 188 155     5.154035330030   138.43046787   127.63133813
 Q    389 227 188     2.962955594476    65.11333686   273.54428657
 Q    390 389 227     1.602260443478    23.98737354    24.66453210
 Q     77  22  20     4.648803106947   149.28254004   126.92746633
 Q    392  77  22     2.850919785639   162.84475763   188.79311671
 Q    393 392  77     1.546461165876    25.14539134   174.17006781
 Q     53  42  41     4.300860584601   135.95362026   170.18185439
 Q    395  53  42     2.748171223742   139.20264170   222.50803165
 Q    396 395  53     1.517204142344    28.88811030   153.20712508
 Q    112 111 110     3.881122091758   141.40023398   208.29291892
 Q    398 112 111     2.759129585786   151.18125998    55.02885941
 Q    399 398 112     1.535918437719    28.05114151   122.62823573
 Q    338 262 261     4.524976750748   107.76436569    75.24695133
 Q    401 338 262     3.042283009078   117.38250667   154.87925373
 Q    401 338 262     1.622965631688   103.15413920   174.04035711
 Q    125  98  33     4.089238109865   146.39573677   241.05993171
 Q    404 125  98     3.051659047977    83.11509443   345.72451102
 Q    404 125  98     1.640582697064    70.84911111   323.95624777
 Q    169 167  86     4.000778289406   106.49390836    97.17014633
 Q    407 169 167     2.849980180081   155.79429918    15.92108918
 Q    408 407 169     1.575854848803    25.41921615   157.21736687
 Q    164 124 123     4.752013115508   140.60546041   333.09529511
 Q    410 164 124     3.009652142773    88.88547123   294.62226954
 Q    410 164 124     1.619551524518    68.89264907   307.69247295
 Q    288 287 135     4.591878969779   154.74864205    40.89794608
 Q    413 288 287     3.002524478195    99.74356292   336.40059111
 Q    413 288 287     1.609376694204   119.70904519   326.00177211
 Q    250 248 249     3.855087629738   110.62366416   113.57724103
 Q    416 250 248     2.874682799086   114.96294271     3.33347918
 Q    416 250 248     1.566764176769   138.31294313    18.82885560
 Q    209 128 101     5.394994360647   130.99414115   127.91848152
 Q    419 209 128     2.836478297527    54.39379527    32.27085903
 Q    419 209 128     1.555900019096    72.78941753     9.33316498
 Q    397 396 395     3.912828437273   114.76205240   164.20804529
 Q    422 397 396     2.969095942609   128.38992456   237.19798031
 Q    423 422 397     1.619551524518    24.21161129   128.31833703
 Q    178 177 176     4.530024748832    89.66214909    98.53524665
 Q    425 178 177     2.864789916219   175.38358862   222.61652006
 Q    425 178 177     1.560712446879   153.37644874   292.07458373
 Q    283 281 129     3.818743309951   116.67142392   258.85276691
 Q    428 283 281     2.929136465851   119.56696635   190.56745672
 Q    429 428 283     1.610264014296    24.67536807   170.06934515
 Q    388 387 386     3.706706361929   125.13583547   157.40437750
 Q    431 388 387     2.866783680647   168.48681592    85.17515612
 Q    432 431 388     1.589505705972    26.99474217   121.92458841
 Q    289 287 135     3.646388048165    96.17964463   267.21429514
 Q    434 289 287     2.773523177759   154.36203188   333.21828695
 Q    435 434 289     1.518498133319    26.95953509   196.93766931
 Q    173 132 131     5.600320647667    93.74498309   245.87616048
 Q    437 173 132     2.843770997238    81.92313956    44.66305220
 Q    438 437 173     1.541025026635    25.23083179   293.25861620
 Q     55  53  42     4.289636699876   147.40180717   316.31910541
 Q    440  55  53     2.932669877735    72.89047732   105.98339186
 Q    440  55  53     1.606711793751    61.17262270   130.24566629
 Q    200 186 187     5.424172405551   153.45100346   343.47162402
 Q    443 200 186     2.942819973250   125.11056586   105.53007398
 Q    444 443 200     1.611704867541    25.11456295    75.93941521
 Q    411 410 164     4.189357047742   121.10671416   190.85140649
 Q    446 411 410     2.958673908074    79.58440135   128.12928486
 Q    447 446 411     1.610042230118    23.60792112    60.40696257
 Q    281 129 128     4.227245978834    90.03432339   247.90903504
 Q    449 281 129     2.556653500572    61.34674377     5.72129690
 Q    449 281 129     1.450172436911    48.78816361    41.04622524
 Q    385 383  76     4.349162719069   104.37673419   104.57285645
 Q    452 385 383     2.882498328293   117.72473917   197.40885907
 Q    453 452 385     1.556703123536    24.03456551   205.49863514
 Q     85  83  21     4.085524968453    79.62108094   153.61249395
 Q    455  85  83     2.880515440864   149.92080395   216.02562560
 Q    456 455  85     1.592423674138    25.31940445     9.31640722
 Q    214 213 212     3.585752226917   104.76856872   148.76339625
 Q    458 214 213     2.928343909321   139.97370131   187.86255169
 Q    458 214 213     1.597796692101   164.18007733   175.15969673
 Q    126 125  98     4.139363031995    81.75005627    36.35739428
 Q    461 126 125     2.949486583870   166.90781991   164.47342124
 Q    461 126 125     1.627140893750   157.49888605    76.52067820
 Q    245 159 158     4.386566857092    74.74796094    23.82530379
 Q    464 245 159     3.048497858758    80.24622849   335.05963896
 Q    465 464 245     1.656612008242    23.48991546   233.74569757
 Q    305 283 281     6.314117699543    83.85098662   122.12315030
 Q    467 305 283     2.869647290171    72.66517444   147.34374276
 Q    468 467 305     1.592087258443    25.84572785   168.95001424
 Q    363 362 175     3.863600422715   143.62387483    67.26721882
 Q    470 363 362     2.956983651072    90.20058486   313.55400411
 Q    471 470 363     1.601034152474    23.05873121   302.79985484
 Q    355 353 261     3.965589278957    84.64869602   213.54690183
 Q    473 355 353     3.051366482852   136.36718595   222.74888967
 Q    474 473 355     1.650889669871    22.50603722   137.92509919
 Q    290 287 135     4.131980288133    36.52672247   172.95729557
 Q    476 290 287     2.916123583464   178.70195613    21.03795053
 Q    477 476 290     1.563455754893    23.90456976   246.83946771
 Q    242  39  38     4.001090684599   151.24811087   101.69951345
 Q    479 242  39     3.057446072661   144.89209413    43.14172007
 Q    479 242  39     1.642323138022   129.64778039    69.22916084
 Q    168 167  86     4.126142475229   126.26803198   267.84506865
 Q    482 168 167     3.042987214097    78.72564140   124.55127382
 Q    483 482 168     1.630210559935    22.09761022    15.19781535
 Q    132 131  66     4.008937191818   150.22751157   244.72583881
 Q    485 132 131     3.009711469059    74.87681856   270.20647249
 Q    485 132 131     1.616351153825    65.46802534   247.22654297
 Q    414 413 288     5.172777967270   150.10962669    48.84466022
 Q    488 414 413     2.959699664592    57.14451702   284.02264939
 Q    489 488 414     1.610818341144    24.92507905    20.86553901
 Q     46  44  38     5.219511157168   138.18012942   146.93431708
 Q    491  46  44     2.847974652152    86.80088899   329.56295685
 Q    492 491  46     1.579702543210    25.84731345   135.74299647
 Q    457 456 455     3.994882834929    89.61725644   251.57557822
 Q    494 457 456     2.920773330298   113.85655885    45.13452237
 Q    494 457 456     1.608155829669   137.96062299    53.76541566
 Q     37  35  14     5.297337518602   137.25662275   156.92736108
 Q    497  37  35     2.793408997670   133.16022072    12.65072389
 Q    498 497  37     1.548307411769    28.02742128   192.94661295
 Q    272 158 107     4.762222339852   125.00817908    98.10868367
 Q    500 272 158     2.701911896380    96.89404440    28.60439363
 Q    500 272 158     1.518968402185   112.87168816     3.98384904
 Q     60  59  31     4.144019040876   173.54332939    66.80536045
 Q    503  60  59     3.202737377211    71.49501176   288.50998235
 Q    503  60  59     1.687790994110    60.17189062   267.90720086
 Q    359 273 272     4.801949907633    74.00404894   280.93197357
 Q    506 359 273     2.918571742048    79.63201586   289.03466132
 Q    507 506 359     1.603819821408    26.16076734    50.04319782
 Q    241 239 167     3.483765353373   120.04958338    12.20460414
 Q    509 241 239     2.826262174956   136.31974711   258.93058747
 Q    510 509 241     1.543109215015    25.48904879   155.62726913
 Q     47   9   7     3.811957505903    82.13332331   136.46407042
 Q    512  47   9     2.892515836320   134.23904914   134.77499580
 Q    512  47   9     1.590179558488   144.91957602    98.66063557
 Q    344 129 128     3.827803433512   119.35529043   341.16040840
 Q    515 344 129     2.751742344723    79.00407086   307.69505743
 Q    516 515 344     1.506812210850    26.92888887   321.47693097
 Q     37  35  14     4.094081965366   143.39248905   263.91455168
 Q    518  37  35     2.784574138567    78.78671937   159.91450935
 Q    519 518  37     1.523663107869    25.87318327    38.89671654
 Q    352 350 160     3.641439007137   106.89881499   110.93465408
 Q    521 352 350     2.968795241169   142.60212345   282.63813577
 Q    522 521 352     1.626592129479    25.27593717   139.63699211
 Q    355 353 261     3.917662525928   104.92250825   110.17994132
 Q    524 355 353     2.685672505482   154.48555312    73.03376425
 Q    525 524 355     1.524248929379    30.28412239   158.68062791
 Q    305 283 281     4.192850486879    85.09825800    80.21721016
 Q    527 305 283     3.118048120970    75.04090778     3.93601096
 Q    527 305 283     1.688954295162    76.75331006    28.82879832
 Q    515 344 129     4.113573974650   116.83113730    72.21570391
 Q    530 515 344     2.818797494717    86.67899764   110.99787341
 Q    531 530 515     1.504915059061    28.36248756   323.07946269
 Q    499 498 497     4.925084574895   102.00086689   258.77794054
 Q    533 499 498     2.895045635097   144.44927125   305.90563362
 Q    533 499 498     1.589281024975   169.83873759   307.89053112
 Q    261 260 175     4.027334042912   143.41532708    71.94119572
 Q    536 261 260     2.969276348856    69.86898858   190.11629478
 Q    536 261 260     1.625603886962    57.87843343   214.35723331
 Q    285 284  97     4.433814617352    81.02663931   352.39549762
 Q    539 285 284     2.941484838013   160.34779453   266.30442920
 Q    540 539 285     1.586807434332    24.16672873   104.56151034
 Q    198 197 168     4.281845875789   146.38060336   307.28242604
 Q    542 198 197     2.816326004437    90.25620335    55.28814395
 Q    543 542 198     1.556588419699    25.59945651   333.68784871
 Q    454 453 452     3.947809313258   111.56712933   201.99991390
 Q    545 454 453     2.857238418341   136.88818363   290.95679947
 Q    545 454 453     1.607156250688   156.35085093   328.60961860
 Q    238 237 236     3.892377137462    97.29305048   243.71991027
 Q    548 238 237     3.089341021660   152.88424313   235.63107032
 Q    549 548 238     1.661347655140    22.24176677   188.99204101
 Q     65  29  17     3.627732808942   129.72006366   316.08090334
 Q    551  65  29     2.878655243421   149.85342162   214.74624070
 Q    552 551  65     1.551417969622    24.93863107   178.32051585
 Q    493 492 491     4.243645012094   107.84939684   246.06997516
 Q    554 493 492     3.062289392852   149.44085910    52.18508526
 Q    554 493 492     1.645364479772   155.81948675     5.40675840
 Q    146 115 113     4.652949368697   100.49180004   158.40650176
 Q    557 146 115     2.919428112539    82.24633050    27.95084931
 Q    557 146 115     1.579589509505    61.17192319    15.95526019
 Q    278  51  50     4.474183533626    98.99289661   314.89793414
 Q    560 278  51     3.146833783373    67.40075021    40.00454243
 Q    561 560 278     1.676859109087    22.93912375    69.20342924
 Q     62  19  17     3.955806646171    88.94291121    88.14175812
 Q    563  62  19     2.912937901287   146.27671258   338.55583498
 Q    563  62  19     1.579928586360   164.24528481   295.03572490
 Q     83  21  20     3.703332904228    74.72061647    96.82901958
 Q    566  83  21     2.888624266799   117.34439727    49.51468675
 Q    567 566  83     1.547961408396    23.67029604   177.10488705
 Q    376 374 369     4.024273741392    99.59675051   102.04170277
 Q    569 376 374     2.706797697608   147.14116447   168.38299020
 Q    570 569 376     1.496228779800    29.05382670   194.49808119
 Q    142 141 140     4.219509222482   130.46860020   245.18375692
 Q    572 142 141     2.937962027676   131.14507993   324.65259078
 Q    573 572 142     1.578458727264    24.00512648   117.07053424
 Q    234 233 184     4.104405118448   166.81644460   243.72787738
 Q    575 234 235     2.798709285834    84.99738400   264.51640614
 Q    575 234 235     1.549460198328    68.64143105   243.89332990
 Q    496 494 457     3.749142355295    98.69378231   254.59961528
 Q    578 496 494     2.788290750509   153.92107386    22.83903941
 Q    578 496 494     1.537661225569   172.79720105   113.67264863
 Q    418 416 250     3.844048554488   104.13977138   193.26428678
 Q    581 418 416     2.911037085935   134.43990209    12.24341057
 Q    582 581 418     1.590965359031    24.42962259   161.70093451
 Q    377 366 365     4.801317746739   127.50120926    38.97890628
 Q    584 377 366     2.801578743938    72.88684139    72.58519234
 Q    585 584 377     1.547499950222    25.97617768   332.25056325
 Q    468 467 305     4.472267565926   142.83693486   324.81517083
 Q    587 468 467     2.989950463401    68.60298680    73.72817823
 Q    587 468 467     1.628347524167    56.31633928    96.75201820
 Q    300 299 127     4.086879563790   119.93899402   324.47663151
 Q    590 300 299     2.910300953141    84.63531795   215.95702634
 Q    591 590 300     1.596007695944    27.12846112   304.96268454
 Q    235 233 184     3.658706961797    98.43832164   122.55835757
 Q    593 235 233     2.808389903931   138.48554885    15.49081614
 Q    593 235 233     1.553373273470   163.99415915    13.49408630
 Q     77  22  20     4.297870414656   101.84273718   195.46204748
 Q    596  77  22     3.110307815805   131.23669287   147.78204429
 Q    596  77  22     1.649483045614   153.58938392   154.30236776
 Q    303 302 109     4.758846712222   134.49811427   316.71746501
 Q    599 303 302     3.156068950041    80.05992802   315.68846063
 Q    600 599 303     1.665855487027    19.20858144   357.98077226
 Q    130 129 128     4.256081121004    96.23611259   244.02089662
 Q    602 130 129     2.900160179653   160.67845418   239.85179754
 Q    603 602 130     1.550381810423    22.59066465    94.25349039
 Q    229 227 188     4.411691025746    80.05810974   210.75592714
 Q    605 229 227     2.901145079347   155.20608397    60.18556879
 Q    606 605 229     1.584893379185    25.22409094   128.72612910
 Q    491  46  44     3.857865604467    69.86098623   182.54423534
 Q    608 491  46     2.819240866196    91.66135582   320.34972708
 Q    608 491  46     1.536848170515    71.50048553   336.45757669

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

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

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

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

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

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



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


Reading SHARK input file final014.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   2852
Number of shells                            ...   1140
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            ...   2534
   # of shells in Aux-J                     ...    890
   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 = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    246537
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    292431
          la=0 lb=0:  64998 shell pairs
          la=1 lb=0:  71130 shell pairs
          la=1 lb=1:  19524 shell pairs
          la=2 lb=0:  36622 shell pairs
          la=2 lb=1:  20998 shell pairs
          la=2 lb=2:   5464 shell pairs
          la=3 lb=0:  14208 shell pairs
          la=3 lb=1:   8402 shell pairs
          la=3 lb=2:   4310 shell pairs
          la=3 lb=3:    881 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5329.224635511349 Eh

SHARK setup successfully completed in   8.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 352.4 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       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final014.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5329.2246355113 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.745e-06
Time for diagonalization                   ...    1.096 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.312 sec
Total time needed                          ...    2.453 sec

Time for model grid setup =    1.975 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 (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.967328870
     EX              =   -303.472588100
     EC              =    -11.925617845
     EX+EC           =   -315.398205945
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.5 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                  ...   451678
Total number of batches                      ...     7241
Average number of points per batch           ...       62
Average number of grid points per atom       ...      740
Time for grid setup =    6.963 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                  ...    57453
Total number of batches                      ...     1128
Average number of points per batch           ...       50
Average number of grid points per atom       ...       94
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                  ...   125280
Total number of batches                      ...     2144
Average number of points per batch           ...       58
Average number of grid points per atom       ...      205
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                  ...   267562
Total number of batches                      ...     4351
Average number of points per batch           ...       61
Average number of grid points per atom       ...      439
UseSFitting                                  ... on

Time for X-Grid setup             =   12.974 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.210 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2761.4755500529   0.000000000000 2.79243114  0.00171174  0.3894818 0.7000
  1  -2763.0933685964  -1.617818543473 2.18960968  0.00131821  0.1503484 0.7000
                               ***Turning on DIIS***
  2  -2763.6036276581  -0.510259061672 1.30755455  0.00092164  0.0354296 0.0000
  3  -2764.5343696157  -0.930741957621 1.97372773  0.00116953  0.0868962 0.0000
  4  -2764.7061850046  -0.171815388900 0.47197928  0.00028566  0.0163397 0.0000
  5  -2764.7116940559  -0.005509051314 0.13355688  0.00008072  0.0039807 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  -2764.71203136  -0.0003373015  0.000154  0.000154  0.023355  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2764.71217106  -0.0001397013  0.000080  0.000260  0.025946  0.000044
  8  -2764.71217320  -0.0000021428  0.000096  0.000098  0.002790  0.000009
  9  -2764.71217953  -0.0000063326  0.000018  0.000046  0.002744  0.000009
 10  -2764.71217965  -0.0000001207  0.000014  0.000013  0.004014  0.000003
 11  -2764.71217981  -0.0000001518  0.000004  0.000009  0.008391  0.000005
 12  -2764.71217986  -0.0000000557  0.000003  0.000003  0.008003  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.679311604 Eh
New exchange energy                            =    -61.679120442 Eh
Exchange energy change after final integration =      0.000191162 Eh
Total energy after final integration           =  -2764.711988632 Eh
Final COS-X integration done in                =    86.319 sec

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

Total Energy       :        -2764.71198863 Eh          -75231.63791 eV

Components:
Nuclear Repulsion  :         5329.22463551 Eh          145015.57478 eV
Electronic Energy  :        -8093.93662414 Eh         -220247.21269 eV
One Electron Energy:       -14532.34152131 Eh         -395445.11684 eV
Two Electron Energy:         6438.40489717 Eh          175197.90414 eV
Max COSX asymmetry :            0.00001765 Eh               0.00048 eV

Virial components:
Potential Energy   :        -5351.93761475 Eh         -145633.62637 eV
Kinetic Energy     :         2587.22562612 Eh           70401.98845 eV
Virial Ratio       :            2.06860104


DFT components:
N(Alpha)           :      175.000472870553 electrons
N(Beta)            :      175.000472870553 electrons
N(Total)           :      350.000945741105 electrons
E(X)               :     -245.674759539303 Eh       
E(C)               :      -14.163898753342 Eh       
E(XC)              :     -259.838658292645 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.7869e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5536e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    9.2794e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4253e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final014.orca.gbw) ****
             **** DENSITY final014.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final014.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final014.orca.gbw) ****
             **** DENSITY final014.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.188661      -522.1500 
   1   2.0000     -19.185823      -522.0728 
   2   2.0000     -19.175710      -521.7976 
   3   2.0000     -19.174367      -521.7611 
   4   2.0000     -19.172108      -521.6996 
   5   2.0000     -19.170951      -521.6681 
   6   2.0000     -19.168475      -521.6007 
   7   2.0000     -19.167171      -521.5652 
   8   2.0000     -19.166562      -521.5487 
   9   2.0000     -19.165491      -521.5195 
  10   2.0000     -19.163358      -521.4615 
  11   2.0000     -19.160957      -521.3961 
  12   2.0000     -19.156840      -521.2841 
  13   2.0000     -19.156106      -521.2642 
  14   2.0000     -19.153602      -521.1960 
  15   2.0000     -19.153305      -521.1879 
  16   2.0000     -19.152540      -521.1671 
  17   2.0000     -19.150888      -521.1222 
  18   2.0000     -19.150698      -521.1170 
  19   2.0000     -19.149836      -521.0935 
  20   2.0000     -19.149788      -521.0922 
  21   2.0000     -19.148619      -521.0604 
  22   2.0000     -19.148328      -521.0525 
  23   2.0000     -19.141415      -520.8644 
  24   2.0000     -19.140679      -520.8444 
  25   2.0000     -19.140190      -520.8311 
  26   2.0000     -19.126802      -520.4668 
  27   2.0000     -19.126421      -520.4564 
  28   2.0000     -19.126238      -520.4514 
  29   2.0000     -19.120867      -520.3052 
  30   2.0000     -19.119148      -520.2585 
  31   2.0000     -19.110670      -520.0278 
  32   2.0000     -10.243451      -278.7385 
  33   2.0000     -10.237978      -278.5895 
  34   2.0000     -10.196586      -277.4632 
  35   2.0000     -10.195893      -277.4444 
  36   2.0000      -1.091602       -29.7040 
  37   2.0000      -1.076203       -29.2850 
  38   2.0000      -1.067373       -29.0447 
  39   2.0000      -1.059655       -28.8347 
  40   2.0000      -1.059218       -28.8228 
  41   2.0000      -1.053769       -28.6745 
  42   2.0000      -1.051552       -28.6142 
  43   2.0000      -1.049213       -28.5505 
  44   2.0000      -1.047688       -28.5090 
  45   2.0000      -1.044705       -28.4279 
  46   2.0000      -1.043978       -28.4081 
  47   2.0000      -1.042476       -28.3672 
  48   2.0000      -1.041506       -28.3408 
  49   2.0000      -1.041122       -28.3304 
  50   2.0000      -1.039794       -28.2942 
  51   2.0000      -1.034899       -28.1610 
  52   2.0000      -1.031414       -28.0662 
  53   2.0000      -1.029099       -28.0032 
  54   2.0000      -1.027582       -27.9619 
  55   2.0000      -1.027070       -27.9480 
  56   2.0000      -1.026680       -27.9374 
  57   2.0000      -1.022996       -27.8371 
  58   2.0000      -1.021300       -27.7910 
  59   2.0000      -1.017933       -27.6994 
  60   2.0000      -1.015962       -27.6457 
  61   2.0000      -1.014747       -27.6127 
  62   2.0000      -1.007642       -27.4193 
  63   2.0000      -1.006796       -27.3963 
  64   2.0000      -1.005910       -27.3722 
  65   2.0000      -1.003407       -27.3041 
  66   2.0000      -1.000497       -27.2249 
  67   2.0000      -0.990983       -26.9660 
  68   2.0000      -0.805453       -21.9175 
  69   2.0000      -0.740676       -20.1548 
  70   2.0000      -0.667501       -18.1636 
  71   2.0000      -0.622796       -16.9471 
  72   2.0000      -0.609542       -16.5865 
  73   2.0000      -0.581557       -15.8250 
  74   2.0000      -0.580447       -15.7948 
  75   2.0000      -0.573337       -15.6013 
  76   2.0000      -0.572959       -15.5910 
  77   2.0000      -0.569763       -15.5040 
  78   2.0000      -0.566414       -15.4129 
  79   2.0000      -0.563536       -15.3346 
  80   2.0000      -0.563250       -15.3268 
  81   2.0000      -0.562509       -15.3067 
  82   2.0000      -0.559200       -15.2166 
  83   2.0000      -0.558516       -15.1980 
  84   2.0000      -0.556907       -15.1542 
  85   2.0000      -0.556414       -15.1408 
  86   2.0000      -0.554180       -15.0800 
  87   2.0000      -0.553327       -15.0568 
  88   2.0000      -0.549198       -14.9444 
  89   2.0000      -0.547606       -14.9011 
  90   2.0000      -0.546344       -14.8668 
  91   2.0000      -0.543773       -14.7968 
  92   2.0000      -0.542930       -14.7739 
  93   2.0000      -0.538363       -14.6496 
  94   2.0000      -0.536263       -14.5925 
  95   2.0000      -0.531746       -14.4695 
  96   2.0000      -0.529270       -14.4022 
  97   2.0000      -0.522724       -14.2240 
  98   2.0000      -0.520506       -14.1637 
  99   2.0000      -0.520100       -14.1526 
 100   2.0000      -0.519655       -14.1405 
 101   2.0000      -0.518339       -14.1047 
 102   2.0000      -0.508936       -13.8489 
 103   2.0000      -0.505831       -13.7644 
 104   2.0000      -0.503942       -13.7130 
 105   2.0000      -0.477876       -13.0037 
 106   2.0000      -0.476759       -12.9733 
 107   2.0000      -0.471129       -12.8201 
 108   2.0000      -0.465859       -12.6767 
 109   2.0000      -0.460224       -12.5233 
 110   2.0000      -0.459061       -12.4917 
 111   2.0000      -0.452590       -12.3156 
 112   2.0000      -0.447341       -12.1728 
 113   2.0000      -0.442882       -12.0514 
 114   2.0000      -0.442427       -12.0390 
 115   2.0000      -0.436405       -11.8752 
 116   2.0000      -0.433229       -11.7888 
 117   2.0000      -0.432006       -11.7555 
 118   2.0000      -0.429206       -11.6793 
 119   2.0000      -0.429002       -11.6737 
 120   2.0000      -0.426251       -11.5989 
 121   2.0000      -0.424728       -11.5574 
 122   2.0000      -0.423943       -11.5361 
 123   2.0000      -0.420538       -11.4434 
 124   2.0000      -0.419379       -11.4119 
 125   2.0000      -0.417459       -11.3596 
 126   2.0000      -0.417053       -11.3486 
 127   2.0000      -0.414509       -11.2794 
 128   2.0000      -0.414017       -11.2660 
 129   2.0000      -0.410990       -11.1836 
 130   2.0000      -0.407982       -11.1018 
 131   2.0000      -0.405154       -11.0248 
 132   2.0000      -0.403722       -10.9858 
 133   2.0000      -0.401249       -10.9185 
 134   2.0000      -0.398148       -10.8342 
 135   2.0000      -0.397174       -10.8077 
 136   2.0000      -0.393418       -10.7055 
 137   2.0000      -0.388513       -10.5720 
 138   2.0000      -0.385747       -10.4967 
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 1476   0.0000       3.335942        90.7756 
 1477   0.0000       3.337392        90.8150 
 1478   0.0000       3.340772        90.9070 
 1479   0.0000       3.343523        90.9819 
 1480   0.0000       3.345981        91.0488 
 1481   0.0000       3.348131        91.1073 
 1482   0.0000       3.349328        91.1398 
 1483   0.0000       3.351246        91.1921 
 1484   0.0000       3.355238        91.3007 
 1485   0.0000       3.360750        91.4507 
 1486   0.0000       3.366507        91.6073 
 1487   0.0000       3.367378        91.6310 
 1488   0.0000       3.371873        91.7533 
 1489   0.0000       3.374224        91.8173 
 1490   0.0000       3.380290        91.9824 
 1491   0.0000       3.381131        92.0052 
 1492   0.0000       3.382182        92.0339 
 1493   0.0000       3.387846        92.1880 
 1494   0.0000       3.389285        92.2271 
 1495   0.0000       3.392328        92.3099 
 1496   0.0000       3.393883        92.3523 
 1497   0.0000       3.398104        92.4671 
 1498   0.0000       3.402374        92.5833 
 1499   0.0000       3.406587        92.6980 
 1500   0.0000       3.406888        92.7061 
 1501   0.0000       3.409124        92.7670 
 1502   0.0000       3.413878        92.8963 
 1503   0.0000       3.415842        92.9498 
 1504   0.0000       3.421326        93.0990 
 1505   0.0000       3.422174        93.1221 
 1506   0.0000       3.422898        93.1418 
 1507   0.0000       3.425086        93.2013 
 1508   0.0000       3.430781        93.3563 
 1509   0.0000       3.434816        93.4661 
 1510   0.0000       3.437829        93.5481 
 1511   0.0000       3.439353        93.5895 
 1512   0.0000       3.440740        93.6273 
 1513   0.0000       3.443559        93.7040 
 1514   0.0000       3.446699        93.7894 
 1515   0.0000       3.447580        93.8134 
 1516   0.0000       3.451956        93.9325 
 1517   0.0000       3.452828        93.9562 
 1518   0.0000       3.457123        94.0731 
 1519   0.0000       3.460009        94.1516 
 1520   0.0000       3.462531        94.2202 
 1521   0.0000       3.464406        94.2713 
 1522   0.0000       3.468635        94.3864 
 1523   0.0000       3.470142        94.4274 
 1524   0.0000       3.473162        94.5095 
 1525   0.0000       3.478227        94.6474 
 1526   0.0000       3.480214        94.7015 
 1527   0.0000       3.484036        94.8054 
 1528   0.0000       3.486383        94.8693 
 1529   0.0000       3.488790        94.9348 
 1530   0.0000       3.491743        95.0152 
 1531   0.0000       3.493844        95.0723 
 1532   0.0000       3.495908        95.1285 
 1533   0.0000       3.500681        95.2584 
 1534   0.0000       3.502199        95.2997 
 1535   0.0000       3.503294        95.3295 
 1536   0.0000       3.506198        95.4085 
 1537   0.0000       3.507350        95.4398 
 1538   0.0000       3.512660        95.5843 
 1539   0.0000       3.517500        95.7160 
 1540   0.0000       3.521982        95.8380 
 1541   0.0000       3.523291        95.8736 
 1542   0.0000       3.524010        95.8932 
 1543   0.0000       3.531578        96.0991 
 1544   0.0000       3.534859        96.1884 
 1545   0.0000       3.542089        96.3851 
 1546   0.0000       3.543301        96.4181 
 1547   0.0000       3.543566        96.4253 
 1548   0.0000       3.552547        96.6697 
 1549   0.0000       3.554015        96.7097 
 1550   0.0000       3.557048        96.7922 
 1551   0.0000       3.562010        96.9272 
 1552   0.0000       3.562993        96.9540 
 1553   0.0000       3.568907        97.1149 
 1554   0.0000       3.572050        97.2004 
 1555   0.0000       3.575699        97.2997 
 1556   0.0000       3.584655        97.5434 
 1557   0.0000       3.585219        97.5588 
 1558   0.0000       3.589757        97.6823 
 1559   0.0000       3.591397        97.7269 
 1560   0.0000       3.593275        97.7780 
 1561   0.0000       3.597890        97.9036 
 1562   0.0000       3.598729        97.9264 
 1563   0.0000       3.600826        97.9834 
 1564   0.0000       3.602520        98.0296 
 1565   0.0000       3.605453        98.1094 
 1566   0.0000       3.606361        98.1341 
 1567   0.0000       3.608348        98.1881 
 1568   0.0000       3.611310        98.2687 
 1569   0.0000       3.613390        98.3254 
 1570   0.0000       3.620479        98.5182 
 1571   0.0000       3.622125        98.5630 
 1572   0.0000       3.624076        98.6161 
 1573   0.0000       3.626300        98.6767 
 1574   0.0000       3.628293        98.7309 
 1575   0.0000       3.633003        98.8590 
 1576   0.0000       3.634053        98.8876 
 1577   0.0000       3.636666        98.9587 
 1578   0.0000       3.639607        99.0388 
 1579   0.0000       3.642779        99.1251 
 1580   0.0000       3.644259        99.1653 
 1581   0.0000       3.646300        99.2209 
 1582   0.0000       3.651590        99.3648 
 1583   0.0000       3.654601        99.4467 
 1584   0.0000       3.658371        99.5493 
 1585   0.0000       3.659185        99.5715 
 1586   0.0000       3.661811        99.6429 
 1587   0.0000       3.663193        99.6805 
 1588   0.0000       3.665674        99.7481 
 1589   0.0000       3.667949        99.8100 
 1590   0.0000       3.672919        99.9452 
 1591   0.0000       3.674192        99.9799 
 1592   0.0000       3.676993       100.0561 
 1593   0.0000       3.680523       100.1521 
 1594   0.0000       3.684801       100.2685 
 1595   0.0000       3.687143       100.3323 
 1596   0.0000       3.689894       100.4071 
 1597   0.0000       3.693765       100.5125 
 1598   0.0000       3.696312       100.5818 
 1599   0.0000       3.697685       100.6191 
 1600   0.0000       3.699486       100.6681 
 1601   0.0000       3.701902       100.7339 
 1602   0.0000       3.704630       100.8081 
 1603   0.0000       3.707080       100.8748 
 1604   0.0000       3.709274       100.9345 
 1605   0.0000       3.711779       101.0026 
 1606   0.0000       3.714870       101.0868 
 1607   0.0000       3.716359       101.1273 
 1608   0.0000       3.718411       101.1831 
 1609   0.0000       3.723184       101.3130 
 1610   0.0000       3.723738       101.3281 
 1611   0.0000       3.725855       101.3857 
 1612   0.0000       3.729466       101.4839 
 1613   0.0000       3.733554       101.5952 
 1614   0.0000       3.734072       101.6093 
 1615   0.0000       3.736740       101.6819 
 1616   0.0000       3.739094       101.7459 
 1617   0.0000       3.741223       101.8039 
 1618   0.0000       3.743171       101.8569 
 1619   0.0000       3.746943       101.9595 
 1620   0.0000       3.749507       102.0293 
 1621   0.0000       3.751221       102.0759 
 1622   0.0000       3.753110       102.1273 
 1623   0.0000       3.755748       102.1991 
 1624   0.0000       3.758936       102.2859 
 1625   0.0000       3.764354       102.4333 
 1626   0.0000       3.767220       102.5113 
 1627   0.0000       3.773422       102.6800 
 1628   0.0000       3.775225       102.7291 
 1629   0.0000       3.776257       102.7572 
 1630   0.0000       3.778545       102.8194 
 1631   0.0000       3.784542       102.9826 
 1632   0.0000       3.787304       103.0578 
 1633   0.0000       3.788935       103.1022 
 1634   0.0000       3.791458       103.1708 
 1635   0.0000       3.795453       103.2795 
 1636   0.0000       3.798180       103.3537 
 1637   0.0000       3.800527       103.4176 
 1638   0.0000       3.805461       103.5519 
 1639   0.0000       3.806752       103.5870 
 1640   0.0000       3.809298       103.6563 
 1641   0.0000       3.812085       103.7321 
 1642   0.0000       3.816412       103.8498 
 1643   0.0000       3.819026       103.9210 
 1644   0.0000       3.819867       103.9439 
 1645   0.0000       3.821060       103.9763 
 1646   0.0000       3.823373       104.0393 
 1647   0.0000       3.826397       104.1216 
 1648   0.0000       3.831588       104.2628 
 1649   0.0000       3.833862       104.3247 
 1650   0.0000       3.836539       104.3975 
 1651   0.0000       3.840441       104.5037 
 1652   0.0000       3.842335       104.5553 
 1653   0.0000       3.844226       104.6067 
 1654   0.0000       3.847223       104.6883 
 1655   0.0000       3.847650       104.6999 
 1656   0.0000       3.852219       104.8242 
 1657   0.0000       3.854340       104.8819 
 1658   0.0000       3.854663       104.8907 
 1659   0.0000       3.860716       105.0554 
 1660   0.0000       3.861545       105.0780 
 1661   0.0000       3.864437       105.1567 
 1662   0.0000       3.868017       105.2541 
 1663   0.0000       3.870826       105.3305 
 1664   0.0000       3.873752       105.4102 
 1665   0.0000       3.875678       105.4626 
 1666   0.0000       3.881661       105.6254 
 1667   0.0000       3.883504       105.6755 
 1668   0.0000       3.884389       105.6996 
 1669   0.0000       3.887033       105.7716 
 1670   0.0000       3.889094       105.8276 
 1671   0.0000       3.891273       105.8869 
 1672   0.0000       3.897201       106.0482 
 1673   0.0000       3.899426       106.1088 
 1674   0.0000       3.902371       106.1889 
 1675   0.0000       3.903214       106.2119 
 1676   0.0000       3.904866       106.2568 
 1677   0.0000       3.905438       106.2724 
 1678   0.0000       3.910704       106.4157 
 1679   0.0000       3.910964       106.4228 
 1680   0.0000       3.912752       106.4714 
 1681   0.0000       3.916195       106.5651 
 1682   0.0000       3.918935       106.6396 
 1683   0.0000       3.920268       106.6759 
 1684   0.0000       3.921544       106.7106 
 1685   0.0000       3.923107       106.7532 
 1686   0.0000       3.924144       106.7814 
 1687   0.0000       3.926271       106.8393 
 1688   0.0000       3.928595       106.9025 
 1689   0.0000       3.931994       106.9950 
 1690   0.0000       3.933645       107.0399 
 1691   0.0000       3.936400       107.1149 
 1692   0.0000       3.937671       107.1495 
 1693   0.0000       3.939043       107.1868 
 1694   0.0000       3.942843       107.2902 
 1695   0.0000       3.943063       107.2962 
 1696   0.0000       3.944587       107.3377 
 1697   0.0000       3.945891       107.3732 
 1698   0.0000       3.948500       107.4441 
 1699   0.0000       3.951950       107.5380 
 1700   0.0000       3.954480       107.6069 
 1701   0.0000       3.956773       107.6693 
 1702   0.0000       3.957681       107.6940 
 1703   0.0000       3.959907       107.7545 
 1704   0.0000       3.963264       107.8459 
 1705   0.0000       3.963474       107.8516 
 1706   0.0000       3.965045       107.8944 
 1707   0.0000       3.967606       107.9641 
 1708   0.0000       3.967670       107.9658 
 1709   0.0000       3.969837       108.0247 
 1710   0.0000       3.971704       108.0756 
 1711   0.0000       3.976505       108.2062 
 1712   0.0000       3.977783       108.2410 
 1713   0.0000       3.979738       108.2942 
 1714   0.0000       3.981221       108.3345 
 1715   0.0000       3.983377       108.3932 
 1716   0.0000       3.985608       108.4539 
 1717   0.0000       3.987013       108.4921 
 1718   0.0000       3.988231       108.5253 
 1719   0.0000       3.989528       108.5606 
 1720   0.0000       3.992966       108.6541 
 1721   0.0000       3.993548       108.6700 
 1722   0.0000       3.996432       108.7484 
 1723   0.0000       3.997396       108.7747 
 1724   0.0000       4.000573       108.8611 
 1725   0.0000       4.002124       108.9033 
 1726   0.0000       4.003861       108.9506 
 1727   0.0000       4.004794       108.9760 
 1728   0.0000       4.006701       109.0279 
 1729   0.0000       4.009550       109.1054 
 1730   0.0000       4.010780       109.1389 
 1731   0.0000       4.013622       109.2162 
 1732   0.0000       4.015601       109.2701 
 1733   0.0000       4.016470       109.2937 
 1734   0.0000       4.018809       109.3573 
 1735   0.0000       4.019858       109.3859 
 1736   0.0000       4.020625       109.4068 
 1737   0.0000       4.022088       109.4466 
 1738   0.0000       4.022433       109.4560 
 1739   0.0000       4.025108       109.5288 
 1740   0.0000       4.025845       109.5488 
 1741   0.0000       4.028374       109.6176 
 1742   0.0000       4.029486       109.6479 
 1743   0.0000       4.034263       109.7779 
 1744   0.0000       4.035309       109.8063 
 1745   0.0000       4.038604       109.8960 
 1746   0.0000       4.040018       109.9345 
 1747   0.0000       4.043514       110.0296 
 1748   0.0000       4.044760       110.0635 
 1749   0.0000       4.047851       110.1476 
 1750   0.0000       4.049949       110.2047 
 1751   0.0000       4.050928       110.2314 
 1752   0.0000       4.051986       110.2602 
 1753   0.0000       4.054947       110.3407 
 1754   0.0000       4.058732       110.4437 
 1755   0.0000       4.059683       110.4696 
 1756   0.0000       4.061378       110.5157 
 1757   0.0000       4.062104       110.5355 
 1758   0.0000       4.065446       110.6264 
 1759   0.0000       4.066773       110.6625 
 1760   0.0000       4.068318       110.7046 
 1761   0.0000       4.072564       110.8201 
 1762   0.0000       4.074052       110.8606 
 1763   0.0000       4.078704       110.9872 
 1764   0.0000       4.078954       110.9940 
 1765   0.0000       4.080241       111.0290 
 1766   0.0000       4.082842       111.0998 
 1767   0.0000       4.083895       111.1284 
 1768   0.0000       4.087136       111.2166 
 1769   0.0000       4.087352       111.2225 
 1770   0.0000       4.089635       111.2846 
 1771   0.0000       4.093033       111.3771 
 1772   0.0000       4.093951       111.4021 
 1773   0.0000       4.096361       111.4676 
 1774   0.0000       4.099939       111.5650 
 1775   0.0000       4.102085       111.6234 
 1776   0.0000       4.102926       111.6463 
 1777   0.0000       4.105301       111.7109 
 1778   0.0000       4.107320       111.7659 
 1779   0.0000       4.107661       111.7751 
 1780   0.0000       4.110297       111.8469 
 1781   0.0000       4.110976       111.8653 
 1782   0.0000       4.114298       111.9557 
 1783   0.0000       4.120268       112.1182 
 1784   0.0000       4.121826       112.1606 
 1785   0.0000       4.124485       112.2330 
 1786   0.0000       4.126342       112.2835 
 1787   0.0000       4.128519       112.3427 
 1788   0.0000       4.130320       112.3917 
 1789   0.0000       4.132888       112.4616 
 1790   0.0000       4.133916       112.4896 
 1791   0.0000       4.136664       112.5643 
 1792   0.0000       4.141756       112.7029 
 1793   0.0000       4.142976       112.7361 
 1794   0.0000       4.143831       112.7594 
 1795   0.0000       4.146043       112.8196 
 1796   0.0000       4.148767       112.8937 
 1797   0.0000       4.150372       112.9374 
 1798   0.0000       4.152117       112.9849 
 1799   0.0000       4.153775       113.0300 
 1800   0.0000       4.156644       113.1080 
 1801   0.0000       4.157593       113.1338 
 1802   0.0000       4.158522       113.1591 
 1803   0.0000       4.163335       113.2901 
 1804   0.0000       4.165427       113.3470 
 1805   0.0000       4.171282       113.5064 
 1806   0.0000       4.175134       113.6112 
 1807   0.0000       4.175916       113.6324 
 1808   0.0000       4.179589       113.7324 
 1809   0.0000       4.181979       113.7974 
 1810   0.0000       4.183873       113.8490 
 1811   0.0000       4.189365       113.9984 
 1812   0.0000       4.189967       114.0148 
 1813   0.0000       4.195136       114.1554 
 1814   0.0000       4.197762       114.2269 
 1815   0.0000       4.199265       114.2678 
 1816   0.0000       4.203257       114.3764 
 1817   0.0000       4.205363       114.4337 
 1818   0.0000       4.207197       114.4836 
 1819   0.0000       4.208013       114.5059 
 1820   0.0000       4.211092       114.5896 
 1821   0.0000       4.212656       114.6322 
 1822   0.0000       4.216195       114.7285 
 1823   0.0000       4.221658       114.8771 
 1824   0.0000       4.223306       114.9220 
 1825   0.0000       4.227680       115.0410 
 1826   0.0000       4.230828       115.1267 
 1827   0.0000       4.231959       115.1575 
 1828   0.0000       4.235636       115.2575 
 1829   0.0000       4.238968       115.3482 
 1830   0.0000       4.240170       115.3809 
 1831   0.0000       4.242834       115.4534 
 1832   0.0000       4.244893       115.5094 
 1833   0.0000       4.248792       115.6155 
 1834   0.0000       4.251335       115.6847 
 1835   0.0000       4.254997       115.7844 
 1836   0.0000       4.255607       115.8010 
 1837   0.0000       4.258930       115.8914 
 1838   0.0000       4.266554       116.0988 
 1839   0.0000       4.268929       116.1635 
 1840   0.0000       4.272492       116.2604 
 1841   0.0000       4.274030       116.3023 
 1842   0.0000       4.276485       116.3691 
 1843   0.0000       4.280510       116.4786 
 1844   0.0000       4.283540       116.5611 
 1845   0.0000       4.285519       116.6149 
 1846   0.0000       4.290262       116.7440 
 1847   0.0000       4.295731       116.8928 
 1848   0.0000       4.296340       116.9094 
 1849   0.0000       4.298945       116.9802 
 1850   0.0000       4.300726       117.0287 
 1851   0.0000       4.304278       117.1254 
 1852   0.0000       4.309146       117.2578 
 1853   0.0000       4.314502       117.4036 
 1854   0.0000       4.317760       117.4922 
 1855   0.0000       4.320704       117.5723 
 1856   0.0000       4.320859       117.5765 
 1857   0.0000       4.323714       117.6542 
 1858   0.0000       4.333548       117.9218 
 1859   0.0000       4.335958       117.9874 
 1860   0.0000       4.339630       118.0873 
 1861   0.0000       4.342309       118.1602 
 1862   0.0000       4.343389       118.1896 
 1863   0.0000       4.350687       118.3882 
 1864   0.0000       4.354757       118.4990 
 1865   0.0000       4.361819       118.6911 
 1866   0.0000       4.363814       118.7454 
 1867   0.0000       4.368224       118.8654 
 1868   0.0000       4.372349       118.9777 
 1869   0.0000       4.373261       119.0025 
 1870   0.0000       4.375839       119.0726 
 1871   0.0000       4.384057       119.2963 
 1872   0.0000       4.386997       119.3763 
 1873   0.0000       4.390333       119.4670 
 1874   0.0000       4.396974       119.6478 
 1875   0.0000       4.406860       119.9168 
 1876   0.0000       4.409096       119.9776 
 1877   0.0000       4.414183       120.1160 
 1878   0.0000       4.423080       120.3581 
 1879   0.0000       4.424995       120.4102 
 1880   0.0000       4.430045       120.5477 
 1881   0.0000       4.431744       120.5939 
 1882   0.0000       4.437148       120.7409 
 1883   0.0000       4.445855       120.9779 
 1884   0.0000       4.450589       121.1067 
 1885   0.0000       4.459582       121.3514 
 1886   0.0000       4.463102       121.4472 
 1887   0.0000       4.468349       121.5900 
 1888   0.0000       4.472353       121.6989 
 1889   0.0000       4.478480       121.8656 
 1890   0.0000       4.489939       122.1775 
 1891   0.0000       4.491416       122.2177 
 1892   0.0000       4.499052       122.4254 
 1893   0.0000       4.501809       122.5004 
 1894   0.0000       4.508394       122.6796 
 1895   0.0000       4.510836       122.7461 
 1896   0.0000       4.523926       123.1023 
 1897   0.0000       4.526829       123.1813 
 1898   0.0000       4.532843       123.3449 
 1899   0.0000       4.537009       123.4583 
 1900   0.0000       4.546652       123.7207 
 1901   0.0000       4.553868       123.9170 
 1902   0.0000       4.555989       123.9748 
 1903   0.0000       4.567002       124.2744 
 1904   0.0000       4.575679       124.5105 
 1905   0.0000       4.581381       124.6657 
 1906   0.0000       4.583151       124.7139 
 1907   0.0000       4.593869       125.0055 
 1908   0.0000       4.604418       125.2926 
 1909   0.0000       4.608744       125.4103 
 1910   0.0000       4.614060       125.5550 
 1911   0.0000       4.628249       125.9411 
 1912   0.0000       4.631812       126.0380 
 1913   0.0000       4.634989       126.1245 
 1914   0.0000       4.640894       126.2852 
 1915   0.0000       4.641739       126.3081 
 1916   0.0000       4.648515       126.4925 
 1917   0.0000       4.649448       126.5179 
 1918   0.0000       4.653096       126.6172 
 1919   0.0000       4.654450       126.6540 
 1920   0.0000       4.659896       126.8022 
 1921   0.0000       4.662111       126.8625 
 1922   0.0000       4.667525       127.0098 
 1923   0.0000       4.671041       127.1055 
 1924   0.0000       4.674801       127.2078 
 1925   0.0000       4.677516       127.2817 
 1926   0.0000       4.682431       127.4154 
 1927   0.0000       4.683857       127.4542 
 1928   0.0000       4.689052       127.5956 
 1929   0.0000       4.691120       127.6519 
 1930   0.0000       4.693028       127.7038 
 1931   0.0000       4.695410       127.7686 
 1932   0.0000       4.697564       127.8272 
 1933   0.0000       4.701952       127.9466 
 1934   0.0000       4.704703       128.0215 
 1935   0.0000       4.708658       128.1291 
 1936   0.0000       4.711342       128.2021 
 1937   0.0000       4.714224       128.2805 
 1938   0.0000       4.715351       128.3112 
 1939   0.0000       4.718886       128.4074 
 1940   0.0000       4.722930       128.5175 
 1941   0.0000       4.725505       128.5875 
 1942   0.0000       4.728595       128.6716 
 1943   0.0000       4.730813       128.7320 
 1944   0.0000       4.734912       128.8435 
 1945   0.0000       4.737016       128.9007 
 1946   0.0000       4.738383       128.9380 
 1947   0.0000       4.742873       129.0601 
 1948   0.0000       4.745774       129.1391 
 1949   0.0000       4.747234       129.1788 
 1950   0.0000       4.749193       129.2321 
 1951   0.0000       4.751617       129.2981 
 1952   0.0000       4.753726       129.3555 
 1953   0.0000       4.757710       129.4639 
 1954   0.0000       4.758180       129.4767 
 1955   0.0000       4.760027       129.5269 
 1956   0.0000       4.760839       129.5490 
 1957   0.0000       4.763341       129.6171 
 1958   0.0000       4.765133       129.6659 
 1959   0.0000       4.768160       129.7482 
 1960   0.0000       4.773163       129.8844 
 1961   0.0000       4.774055       129.9087 
 1962   0.0000       4.775809       129.9564 
 1963   0.0000       4.777451       130.0010 
 1964   0.0000       4.778931       130.0413 
 1965   0.0000       4.780970       130.0968 
 1966   0.0000       4.784179       130.1841 
 1967   0.0000       4.785884       130.2305 
 1968   0.0000       4.788372       130.2982 
 1969   0.0000       4.790740       130.3627 
 1970   0.0000       4.793656       130.4420 
 1971   0.0000       4.795451       130.4909 
 1972   0.0000       4.798527       130.5746 
 1973   0.0000       4.802055       130.6705 
 1974   0.0000       4.804318       130.7321 
 1975   0.0000       4.807002       130.8052 
 1976   0.0000       4.807786       130.8265 
 1977   0.0000       4.808756       130.8529 
 1978   0.0000       4.813403       130.9794 
 1979   0.0000       4.815304       131.0311 
 1980   0.0000       4.816908       131.0747 
 1981   0.0000       4.818913       131.1293 
 1982   0.0000       4.821183       131.1911 
 1983   0.0000       4.824749       131.2881 
 1984   0.0000       4.827540       131.3640 
 1985   0.0000       4.832349       131.4949 
 1986   0.0000       4.832390       131.4960 
 1987   0.0000       4.837673       131.6398 
 1988   0.0000       4.840420       131.7145 
 1989   0.0000       4.841755       131.7509 
 1990   0.0000       4.842310       131.7660 
 1991   0.0000       4.845645       131.8567 
 1992   0.0000       4.847114       131.8967 
 1993   0.0000       4.848074       131.9228 
 1994   0.0000       4.850785       131.9966 
 1995   0.0000       4.853217       132.0628 
 1996   0.0000       4.855592       132.1274 
 1997   0.0000       4.862285       132.3095 
 1998   0.0000       4.865517       132.3974 
 1999   0.0000       4.869564       132.5076 
 2000   0.0000       4.875108       132.6584 
 2001   0.0000       4.877430       132.7216 
 2002   0.0000       4.879816       132.7865 
 2003   0.0000       4.884028       132.9012 
 2004   0.0000       4.885801       132.9494 
 2005   0.0000       4.890840       133.0865 
 2006   0.0000       4.892440       133.1301 
 2007   0.0000       4.896632       133.2441 
 2008   0.0000       4.898204       133.2869 
 2009   0.0000       4.899401       133.3195 
 2010   0.0000       4.904920       133.4697 
 2011   0.0000       4.906423       133.5106 
 2012   0.0000       4.908396       133.5642 
 2013   0.0000       4.912734       133.6823 
 2014   0.0000       4.916267       133.7784 
 2015   0.0000       4.916866       133.7947 
 2016   0.0000       4.918527       133.8399 
 2017   0.0000       4.922416       133.9457 
 2018   0.0000       4.931772       134.2004 
 2019   0.0000       4.937261       134.3497 
 2020   0.0000       4.940418       134.4356 
 2021   0.0000       4.942165       134.4831 
 2022   0.0000       4.945697       134.5792 
 2023   0.0000       4.948853       134.6651 
 2024   0.0000       4.954933       134.8306 
 2025   0.0000       4.957814       134.9090 
 2026   0.0000       4.958891       134.9383 
 2027   0.0000       4.960665       134.9865 
 2028   0.0000       4.968739       135.2063 
 2029   0.0000       4.970142       135.2444 
 2030   0.0000       4.978388       135.4688 
 2031   0.0000       4.980584       135.5286 
 2032   0.0000       4.983233       135.6007 
 2033   0.0000       4.985073       135.6507 
 2034   0.0000       4.991273       135.8194 
 2035   0.0000       4.992278       135.8468 
 2036   0.0000       4.997608       135.9918 
 2037   0.0000       4.998763       136.0233 
 2038   0.0000       5.004103       136.1686 
 2039   0.0000       5.007328       136.2563 
 2040   0.0000       5.012361       136.3933 
 2041   0.0000       5.014055       136.4394 
 2042   0.0000       5.014947       136.4636 
 2043   0.0000       5.021533       136.6429 
 2044   0.0000       5.029673       136.8644 
 2045   0.0000       5.030457       136.8857 
 2046   0.0000       5.036804       137.0584 
 2047   0.0000       5.042209       137.2055 
 2048   0.0000       5.044555       137.2693 
 2049   0.0000       5.050494       137.4309 
 2050   0.0000       5.054576       137.5420 
 2051   0.0000       5.056912       137.6056 
 2052   0.0000       5.062895       137.7684 
 2053   0.0000       5.064430       137.8101 
 2054   0.0000       5.074222       138.0766 
 2055   0.0000       5.078486       138.1926 
 2056   0.0000       5.079808       138.2286 
 2057   0.0000       5.086181       138.4020 
 2058   0.0000       5.087650       138.4420 
 2059   0.0000       5.090985       138.5328 
 2060   0.0000       5.094203       138.6203 
 2061   0.0000       5.097195       138.7017 
 2062   0.0000       5.101654       138.8231 
 2063   0.0000       5.107005       138.9687 
 2064   0.0000       5.109831       139.0456 
 2065   0.0000       5.114833       139.1817 
 2066   0.0000       5.116152       139.2176 
 2067   0.0000       5.124032       139.4320 
 2068   0.0000       5.124877       139.4550 
 2069   0.0000       5.131116       139.6248 
 2070   0.0000       5.134936       139.7287 
 2071   0.0000       5.136636       139.7750 
 2072   0.0000       5.147348       140.0664 
 2073   0.0000       5.155287       140.2825 
 2074   0.0000       5.157049       140.3304 
 2075   0.0000       5.162369       140.4752 
 2076   0.0000       5.167439       140.6132 
 2077   0.0000       5.173012       140.7648 
 2078   0.0000       5.176548       140.8610 
 2079   0.0000       5.179616       140.9445 
 2080   0.0000       5.182485       141.0226 
 2081   0.0000       5.192207       141.2871 
 2082   0.0000       5.195464       141.3758 
 2083   0.0000       5.203989       141.6077 
 2084   0.0000       5.208568       141.7323 
 2085   0.0000       5.209860       141.7675 
 2086   0.0000       5.214051       141.8815 
 2087   0.0000       5.218463       142.0016 
 2088   0.0000       5.225387       142.1900 
 2089   0.0000       5.231556       142.3579 
 2090   0.0000       5.235611       142.4682 
 2091   0.0000       5.240440       142.5996 
 2092   0.0000       5.247837       142.8009 
 2093   0.0000       5.251693       142.9058 
 2094   0.0000       5.258090       143.0799 
 2095   0.0000       5.260702       143.1510 
 2096   0.0000       5.266180       143.3001 
 2097   0.0000       5.273541       143.5003 
 2098   0.0000       5.278985       143.6485 
 2099   0.0000       5.281391       143.7140 
 2100   0.0000       5.288223       143.8999 
 2101   0.0000       5.290538       143.9629 
 2102   0.0000       5.298133       144.1695 
 2103   0.0000       5.299578       144.2089 
 2104   0.0000       5.302929       144.3000 
 2105   0.0000       5.306326       144.3925 
 2106   0.0000       5.319851       144.7605 
 2107   0.0000       5.324684       144.8920 
 2108   0.0000       5.326741       144.9480 
 2109   0.0000       5.333430       145.1300 
 2110   0.0000       5.337314       145.2357 
 2111   0.0000       5.347582       145.5151 
 2112   0.0000       5.348460       145.5390 
 2113   0.0000       5.360340       145.8623 
 2114   0.0000       5.362157       145.9117 
 2115   0.0000       5.366676       146.0347 
 2116   0.0000       5.372432       146.1913 
 2117   0.0000       5.379971       146.3965 
 2118   0.0000       5.386590       146.5766 
 2119   0.0000       5.401623       146.9856 
 2120   0.0000       5.415766       147.3705 
 2121   0.0000       5.419921       147.4835 
 2122   0.0000       5.427927       147.7014 
 2123   0.0000       5.436533       147.9356 
 2124   0.0000       5.444519       148.1529 
 2125   0.0000       5.450134       148.3057 
 2126   0.0000       5.475272       148.9897 
 2127   0.0000       5.490635       149.4078 
 2128   0.0000       5.494507       149.5131 
 2129   0.0000       5.522377       150.2715 
 2130   0.0000       5.528243       150.4311 
 2131   0.0000       5.534902       150.6123 
 2132   0.0000       5.552875       151.1014 
 2133   0.0000       5.559035       151.2690 
 2134   0.0000       5.580776       151.8606 
 2135   0.0000       5.582896       151.9183 
 2136   0.0000       5.595712       152.2671 
 2137   0.0000       5.614818       152.7870 
 2138   0.0000       5.621562       152.9705 
 2139   0.0000       5.628688       153.1644 
 2140   0.0000       5.650946       153.7701 
 2141   0.0000       5.655363       153.8903 
 2142   0.0000       5.668776       154.2552 
 2143   0.0000       5.675546       154.4395 
 2144   0.0000       5.681427       154.5995 
 2145   0.0000       5.685650       154.7144 
 2146   0.0000       5.686536       154.7385 
 2147   0.0000       5.691853       154.8832 
 2148   0.0000       5.703541       155.2012 
 2149   0.0000       5.713710       155.4780 
 2150   0.0000       5.723725       155.7505 
 2151   0.0000       5.726659       155.8303 
 2152   0.0000       5.729224       155.9001 
 2153   0.0000       5.735946       156.0830 
 2154   0.0000       5.747451       156.3961 
 2155   0.0000       5.754693       156.5932 
 2156   0.0000       5.763050       156.8206 
 2157   0.0000       5.765447       156.8858 
 2158   0.0000       5.769018       156.9830 
 2159   0.0000       5.785889       157.4421 
 2160   0.0000       5.789710       157.5460 
 2161   0.0000       5.797825       157.7668 
 2162   0.0000       5.813420       158.1912 
 2163   0.0000       5.816111       158.2644 
 2164   0.0000       5.838953       158.8860 
 2165   0.0000       5.858445       159.4164 
 2166   0.0000       5.882275       160.0648 
 2167   0.0000       5.885864       160.1625 
 2168   0.0000       5.889230       160.2541 
 2169   0.0000       5.910335       160.8284 
 2170   0.0000       5.918885       161.0610 
 2171   0.0000       5.923301       161.1812 
 2172   0.0000       5.929121       161.3396 
 2173   0.0000       5.939211       161.6141 
 2174   0.0000       5.949556       161.8956 
 2175   0.0000       5.953256       161.9963 
 2176   0.0000       5.966094       162.3457 
 2177   0.0000       5.973612       162.5502 
 2178   0.0000       5.975789       162.6095 
 2179   0.0000       5.979459       162.7094 
 2180   0.0000       5.986678       162.9058 
 2181   0.0000       5.991409       163.0345 
 2182   0.0000       5.991655       163.0412 
 2183   0.0000       5.993593       163.0939 
 2184   0.0000       5.998626       163.2309 
 2185   0.0000       6.004808       163.3991 
 2186   0.0000       6.006786       163.4529 
 2187   0.0000       6.010847       163.5635 
 2188   0.0000       6.018666       163.7762 
 2189   0.0000       6.019823       163.8077 
 2190   0.0000       6.021351       163.8493 
 2191   0.0000       6.025045       163.9498 
 2192   0.0000       6.026316       163.9844 
 2193   0.0000       6.027772       164.0240 
 2194   0.0000       6.030716       164.1041 
 2195   0.0000       6.032905       164.1637 
 2196   0.0000       6.035756       164.2413 
 2197   0.0000       6.038618       164.3192 
 2198   0.0000       6.039664       164.3476 
 2199   0.0000       6.042543       164.4260 
 2200   0.0000       6.046391       164.5307 
 2201   0.0000       6.047898       164.5717 
 2202   0.0000       6.051041       164.6572 
 2203   0.0000       6.052789       164.7048 
 2204   0.0000       6.058118       164.8498 
 2205   0.0000       6.059687       164.8925 
 2206   0.0000       6.060442       164.9130 
 2207   0.0000       6.064294       165.0178 
 2208   0.0000       6.065909       165.0618 
 2209   0.0000       6.067762       165.1122 
 2210   0.0000       6.069486       165.1591 
 2211   0.0000       6.072072       165.2295 
 2212   0.0000       6.076897       165.3608 
 2213   0.0000       6.079858       165.4414 
 2214   0.0000       6.081639       165.4898 
 2215   0.0000       6.083145       165.5308 
 2216   0.0000       6.087487       165.6489 
 2217   0.0000       6.089718       165.7097 
 2218   0.0000       6.102979       166.0705 
 2219   0.0000       6.110912       166.2864 
 2220   0.0000       6.111816       166.3110 
 2221   0.0000       6.125008       166.6699 
 2222   0.0000       6.128231       166.7576 
 2223   0.0000       6.140957       167.1039 
 2224   0.0000       6.142050       167.1337 
 2225   0.0000       6.149293       167.3308 
 2226   0.0000       6.159792       167.6164 
 2227   0.0000       6.161512       167.6633 
 2228   0.0000       6.163409       167.7149 
 2229   0.0000       6.170548       167.9092 
 2230   0.0000       6.181409       168.2047 
 2231   0.0000       6.183824       168.2704 
 2232   0.0000       6.188140       168.3878 
 2233   0.0000       6.195711       168.5939 
 2234   0.0000       6.197951       168.6548 
 2235   0.0000       6.208907       168.9529 
 2236   0.0000       6.216948       169.1718 
 2237   0.0000       6.225933       169.4163 
 2238   0.0000       6.231542       169.5689 
 2239   0.0000       6.240850       169.8222 
 2240   0.0000       6.248084       170.0190 
 2241   0.0000       6.258125       170.2922 
 2242   0.0000       6.265786       170.5007 
 2243   0.0000       6.269244       170.5948 
 2244   0.0000       6.273587       170.7130 
 2245   0.0000       6.278758       170.8537 
 2246   0.0000       6.289895       171.1568 
 2247   0.0000       6.295993       171.3227 
 2248   0.0000       6.296773       171.3439 
 2249   0.0000       6.302034       171.4871 
 2250   0.0000       6.308123       171.6528 
 2251   0.0000       6.317923       171.9194 
 2252   0.0000       6.321230       172.0094 
 2253   0.0000       6.339683       172.5116 
 2254   0.0000       6.341764       172.5682 
 2255   0.0000       6.350412       172.8035 
 2256   0.0000       6.355971       172.9548 
 2257   0.0000       6.359861       173.0606 
 2258   0.0000       6.364757       173.1938 
 2259   0.0000       6.366022       173.2283 
 2260   0.0000       6.373546       173.4330 
 2261   0.0000       6.380793       173.6302 
 2262   0.0000       6.384398       173.7283 
 2263   0.0000       6.387029       173.7999 
 2264   0.0000       6.396249       174.0508 
 2265   0.0000       6.412821       174.5017 
 2266   0.0000       6.417408       174.6266 
 2267   0.0000       6.426769       174.8813 
 2268   0.0000       6.442448       175.3079 
 2269   0.0000       6.455146       175.6534 
 2270   0.0000       6.462810       175.8620 
 2271   0.0000       6.465353       175.9312 
 2272   0.0000       6.482963       176.4104 
 2273   0.0000       6.486177       176.4979 
 2274   0.0000       6.488298       176.5556 
 2275   0.0000       6.500965       176.9003 
 2276   0.0000       6.502745       176.9487 
 2277   0.0000       6.517268       177.3439 
 2278   0.0000       6.519915       177.4159 
 2279   0.0000       6.523932       177.5252 
 2280   0.0000       6.525274       177.5617 
 2281   0.0000       6.528896       177.6603 
 2282   0.0000       6.531036       177.7185 
 2283   0.0000       6.534635       177.8164 
 2284   0.0000       6.538142       177.9119 
 2285   0.0000       6.540572       177.9780 
 2286   0.0000       6.542449       178.0291 
 2287   0.0000       6.545792       178.1200 
 2288   0.0000       6.552078       178.2911 
 2289   0.0000       6.558697       178.4712 
 2290   0.0000       6.560438       178.5186 
 2291   0.0000       6.563512       178.6022 
 2292   0.0000       6.568615       178.7411 
 2293   0.0000       6.570559       178.7940 
 2294   0.0000       6.575050       178.9162 
 2295   0.0000       6.576433       178.9538 
 2296   0.0000       6.576979       178.9687 
 2297   0.0000       6.579149       179.0277 
 2298   0.0000       6.581556       179.0932 
 2299   0.0000       6.582833       179.1280 
 2300   0.0000       6.583639       179.1499 
 2301   0.0000       6.585548       179.2019 
 2302   0.0000       6.587588       179.2574 
 2303   0.0000       6.591829       179.3728 
 2304   0.0000       6.594257       179.4389 
 2305   0.0000       6.598670       179.5589 
 2306   0.0000       6.600076       179.5972 
 2307   0.0000       6.603072       179.6787 
 2308   0.0000       6.605461       179.7437 
 2309   0.0000       6.607533       179.8001 
 2310   0.0000       6.609390       179.8506 
 2311   0.0000       6.610521       179.8814 
 2312   0.0000       6.612048       179.9230 
 2313   0.0000       6.613932       179.9742 
 2314   0.0000       6.617509       180.0716 
 2315   0.0000       6.617844       180.0807 
 2316   0.0000       6.619553       180.1272 
 2317   0.0000       6.620808       180.1613 
 2318   0.0000       6.622339       180.2030 
 2319   0.0000       6.623218       180.2269 
 2320   0.0000       6.625411       180.2866 
 2321   0.0000       6.626927       180.3279 
 2322   0.0000       6.628488       180.3703 
 2323   0.0000       6.631437       180.4506 
 2324   0.0000       6.632545       180.4807 
 2325   0.0000       6.634967       180.5466 
 2326   0.0000       6.636277       180.5823 
 2327   0.0000       6.637055       180.6034 
 2328   0.0000       6.639839       180.6792 
 2329   0.0000       6.641532       180.7253 
 2330   0.0000       6.642764       180.7588 
 2331   0.0000       6.645094       180.8222 
 2332   0.0000       6.646950       180.8727 
 2333   0.0000       6.648893       180.9256 
 2334   0.0000       6.651745       181.0032 
 2335   0.0000       6.652610       181.0267 
 2336   0.0000       6.653232       181.0436 
 2337   0.0000       6.655298       181.0999 
 2338   0.0000       6.656576       181.1346 
 2339   0.0000       6.660713       181.2472 
 2340   0.0000       6.662580       181.2980 
 2341   0.0000       6.663979       181.3361 
 2342   0.0000       6.665643       181.3814 
 2343   0.0000       6.668174       181.4502 
 2344   0.0000       6.669749       181.4931 
 2345   0.0000       6.671653       181.5449 
 2346   0.0000       6.672689       181.5731 
 2347   0.0000       6.676322       181.6720 
 2348   0.0000       6.677037       181.6914 
 2349   0.0000       6.678138       181.7214 
 2350   0.0000       6.680375       181.7822 
 2351   0.0000       6.682536       181.8411 
 2352   0.0000       6.684266       181.8881 
 2353   0.0000       6.685995       181.9352 
 2354   0.0000       6.687879       181.9864 
 2355   0.0000       6.688453       182.0021 
 2356   0.0000       6.689871       182.0406 
 2357   0.0000       6.690505       182.0579 
 2358   0.0000       6.693634       182.1430 
 2359   0.0000       6.695028       182.1810 
 2360   0.0000       6.697059       182.2362 
 2361   0.0000       6.698166       182.2664 
 2362   0.0000       6.700165       182.3208 
 2363   0.0000       6.701401       182.3544 
 2364   0.0000       6.704769       182.4460 
 2365   0.0000       6.707526       182.5211 
 2366   0.0000       6.709215       182.5670 
 2367   0.0000       6.711499       182.6292 
 2368   0.0000       6.713487       182.6833 
 2369   0.0000       6.715007       182.7246 
 2370   0.0000       6.716468       182.7644 
 2371   0.0000       6.718705       182.8253 
 2372   0.0000       6.720631       182.8777 
 2373   0.0000       6.724909       182.9941 
 2374   0.0000       6.725727       183.0163 
 2375   0.0000       6.726063       183.0255 
 2376   0.0000       6.730136       183.1363 
 2377   0.0000       6.732512       183.2010 
 2378   0.0000       6.733219       183.2202 
 2379   0.0000       6.734164       183.2459 
 2380   0.0000       6.738142       183.3542 
 2381   0.0000       6.740134       183.4084 
 2382   0.0000       6.740917       183.4297 
 2383   0.0000       6.744099       183.5163 
 2384   0.0000       6.747267       183.6025 
 2385   0.0000       6.749116       183.6528 
 2386   0.0000       6.754024       183.7863 
 2387   0.0000       6.757619       183.8842 
 2388   0.0000       6.758459       183.9070 
 2389   0.0000       6.760416       183.9603 
 2390   0.0000       6.763211       184.0363 
 2391   0.0000       6.766413       184.1235 
 2392   0.0000       6.766834       184.1349 
 2393   0.0000       6.771420       184.2597 
 2394   0.0000       6.772010       184.2758 
 2395   0.0000       6.775725       184.3768 
 2396   0.0000       6.779258       184.4730 
 2397   0.0000       6.780827       184.5157 
 2398   0.0000       6.785920       184.6543 
 2399   0.0000       6.787041       184.6848 
 2400   0.0000       6.789282       184.7457 
 2401   0.0000       6.790991       184.7923 
 2402   0.0000       6.792799       184.8415 
 2403   0.0000       6.792975       184.8462 
 2404   0.0000       6.794893       184.8984 
 2405   0.0000       6.799502       185.0239 
 2406   0.0000       6.802369       185.1019 
 2407   0.0000       6.805658       185.1914 
 2408   0.0000       6.807466       185.2406 
 2409   0.0000       6.810768       185.3304 
 2410   0.0000       6.813719       185.4107 
 2411   0.0000       6.819413       185.5657 
 2412   0.0000       6.821851       185.6320 
 2413   0.0000       6.824301       185.6987 
 2414   0.0000       6.826664       185.7630 
 2415   0.0000       6.828503       185.8130 
 2416   0.0000       6.832247       185.9149 
 2417   0.0000       6.833277       185.9429 
 2418   0.0000       6.834753       185.9831 
 2419   0.0000       6.838434       186.0833 
 2420   0.0000       6.841803       186.1749 
 2421   0.0000       6.842351       186.1898 
 2422   0.0000       6.843521       186.2217 
 2423   0.0000       6.845962       186.2881 
 2424   0.0000       6.850285       186.4057 
 2425   0.0000       6.852099       186.4551 
 2426   0.0000       6.853974       186.5061 
 2427   0.0000       6.854660       186.5248 
 2428   0.0000       6.855930       186.5593 
 2429   0.0000       6.858001       186.6157 
 2430   0.0000       6.860721       186.6897 
 2431   0.0000       6.862556       186.7396 
 2432   0.0000       6.864381       186.7893 
 2433   0.0000       6.866453       186.8457 
 2434   0.0000       6.867959       186.8867 
 2435   0.0000       6.869100       186.9177 
 2436   0.0000       6.871563       186.9847 
 2437   0.0000       6.876821       187.1278 
 2438   0.0000       6.879173       187.1918 
 2439   0.0000       6.880737       187.2344 
 2440   0.0000       6.884229       187.3294 
 2441   0.0000       6.885679       187.3688 
 2442   0.0000       6.887648       187.4224 
 2443   0.0000       6.889811       187.4813 
 2444   0.0000       6.891109       187.5166 
 2445   0.0000       6.896765       187.6705 
 2446   0.0000       6.897992       187.7039 
 2447   0.0000       6.901096       187.7884 
 2448   0.0000       6.908454       187.9886 
 2449   0.0000       6.912368       188.0951 
 2450   0.0000       6.913991       188.1393 
 2451   0.0000       6.915935       188.1922 
 2452   0.0000       6.919189       188.2807 
 2453   0.0000       6.922675       188.3756 
 2454   0.0000       6.925306       188.4472 
 2455   0.0000       6.934079       188.6859 
 2456   0.0000       6.938879       188.8165 
 2457   0.0000       6.939628       188.8369 
 2458   0.0000       6.942346       188.9108 
 2459   0.0000       6.946651       189.0280 
 2460   0.0000       6.952787       189.1949 
 2461   0.0000       6.954383       189.2384 
 2462   0.0000       6.955719       189.2747 
 2463   0.0000       6.962935       189.4711 
 2464   0.0000       6.970520       189.6775 
 2465   0.0000       6.980833       189.9581 
 2466   0.0000       6.982706       190.0091 
 2467   0.0000       6.987762       190.1467 
 2468   0.0000       6.993381       190.2996 
 2469   0.0000       7.004597       190.6048 
 2470   0.0000       7.004825       190.6110 
 2471   0.0000       7.011647       190.7966 
 2472   0.0000       7.012914       190.8311 
 2473   0.0000       7.021120       191.0544 
 2474   0.0000       7.022757       191.0989 
 2475   0.0000       7.026736       191.2072 
 2476   0.0000       7.037045       191.4877 
 2477   0.0000       7.043365       191.6597 
 2478   0.0000       7.050921       191.8653 
 2479   0.0000       7.052894       191.9190 
 2480   0.0000       7.059711       192.1045 
 2481   0.0000       7.065992       192.2754 
 2482   0.0000       7.076519       192.5619 
 2483   0.0000       7.080334       192.6657 
 2484   0.0000       7.088343       192.8836 
 2485   0.0000       7.099993       193.2006 
 2486   0.0000       7.118795       193.7123 
 2487   0.0000       7.141301       194.3247 
 2488   0.0000       7.143035       194.3719 
 2489   0.0000       7.153597       194.6593 
 2490   0.0000       7.161246       194.8674 
 2491   0.0000       7.171563       195.1482 
 2492   0.0000       7.173627       195.2043 
 2493   0.0000       7.186871       195.5647 
 2494   0.0000       7.203260       196.0107 
 2495   0.0000       7.204272       196.0382 
 2496   0.0000       7.216593       196.3735 
 2497   0.0000       7.220899       196.4907 
 2498   0.0000       7.224720       196.5946 
 2499   0.0000       7.227657       196.6745 
 2500   0.0000       7.231111       196.7685 
 2501   0.0000       7.234904       196.8717 
 2502   0.0000       7.250675       197.3009 
 2503   0.0000       7.254838       197.4142 
 2504   0.0000       7.256117       197.4490 
 2505   0.0000       7.259293       197.5354 
 2506   0.0000       7.265680       197.7092 
 2507   0.0000       7.268117       197.7755 
 2508   0.0000       7.271182       197.8589 
 2509   0.0000       7.277514       198.0312 
 2510   0.0000       7.280285       198.1066 
 2511   0.0000       7.295908       198.5317 
 2512   0.0000       7.298257       198.5957 
 2513   0.0000       7.302183       198.7025 
 2514   0.0000       7.307460       198.8461 
 2515   0.0000       7.313902       199.0214 
 2516   0.0000       7.314822       199.0464 
 2517   0.0000       7.317683       199.1243 
 2518   0.0000       7.323053       199.2704 
 2519   0.0000       7.327275       199.3853 
 2520   0.0000       7.333475       199.5540 
 2521   0.0000       7.337520       199.6641 
 2522   0.0000       7.342479       199.7990 
 2523   0.0000       7.346527       199.9092 
 2524   0.0000       7.351037       200.0319 
 2525   0.0000       7.369051       200.5221 
 2526   0.0000       7.371625       200.5921 
 2527   0.0000       7.373226       200.6357 
 2528   0.0000       7.375733       200.7039 
 2529   0.0000       7.381114       200.8503 
 2530   0.0000       7.385116       200.9592 
 2531   0.0000       7.387830       201.0331 
 2532   0.0000       7.392148       201.1506 
 2533   0.0000       7.393587       201.1897 
 2534   0.0000       7.396910       201.2802 
 2535   0.0000       7.401771       201.4124 
 2536   0.0000       7.410634       201.6536 
 2537   0.0000       7.414113       201.7483 
 2538   0.0000       7.416816       201.8218 
 2539   0.0000       7.417524       201.8411 
 2540   0.0000       7.422024       201.9635 
 2541   0.0000       7.422854       201.9861 
 2542   0.0000       7.430126       202.1840 
 2543   0.0000       7.435563       202.3320 
 2544   0.0000       7.441828       202.5024 
 2545   0.0000       7.451435       202.7639 
 2546   0.0000       7.462541       203.0661 
 2547   0.0000       7.468100       203.2173 
 2548   0.0000       7.472899       203.3479 
 2549   0.0000       7.476893       203.4566 
 2550   0.0000       7.480294       203.5491 
 2551   0.0000       7.488463       203.7714 
 2552   0.0000       7.494945       203.9478 
 2553   0.0000       7.510687       204.3762 
 2554   0.0000       7.518468       204.5879 
 2555   0.0000       7.522497       204.6975 
 2556   0.0000       7.537563       205.1075 
 2557   0.0000       7.543433       205.2672 
 2558   0.0000       7.555812       205.6041 
 2559   0.0000       7.572125       206.0480 
 2560   0.0000       7.589091       206.5097 
 2561   0.0000       7.595900       206.6950 
 2562   0.0000       7.608813       207.0463 
 2563   0.0000       7.648147       208.1167 
 2564   0.0000       7.653505       208.2625 
 2565   0.0000       7.684914       209.1171 
 2566   0.0000       7.760114       211.1634 
 2567   0.0000       7.834606       213.1905 
 2568   0.0000       8.031867       218.5582 
 2569   0.0000       8.034984       218.6430 
 2570   0.0000       8.080497       219.8815 
 2571   0.0000       8.084630       219.9940 
 2572   0.0000       8.085453       220.0164 
 2573   0.0000       8.088848       220.1087 
 2574   0.0000       8.111179       220.7164 
 2575   0.0000       8.116664       220.8657 
 2576   0.0000       8.126469       221.1325 
 2577   0.0000       8.130576       221.2442 
 2578   0.0000       8.141787       221.5493 
 2579   0.0000       8.157114       221.9664 
 2580   0.0000       8.168186       222.2676 
 2581   0.0000       8.188292       222.8148 
 2582   0.0000       8.201308       223.1689 
 2583   0.0000       8.201402       223.1715 
 2584   0.0000       8.206561       223.3119 
 2585   0.0000       8.213141       223.4909 
 2586   0.0000       8.226360       223.8506 
 2587   0.0000       8.239450       224.2068 
 2588   0.0000       8.242291       224.2842 
 2589   0.0000       8.247024       224.4129 
 2590   0.0000       8.256165       224.6617 
 2591   0.0000       8.293972       225.6905 
 2592   0.0000       8.301673       225.9000 
 2593   0.0000       8.308478       226.0852 
 2594   0.0000       8.318147       226.3483 
 2595   0.0000       8.327216       226.5951 
 2596   0.0000       8.368771       227.7258 
 2597   0.0000       8.425012       229.2562 
 2598   0.0000       8.465081       230.3466 
 2599   0.0000       8.536819       232.2986 
 2600   0.0000      12.896559       350.9332 
 2601   0.0000      12.899793       351.0212 
 2602   0.0000      13.018304       354.2461 
 2603   0.0000      13.056533       355.2863 
 2604   0.0000      13.084747       356.0541 
 2605   0.0000      13.124783       357.1435 
 2606   0.0000      13.166808       358.2871 
 2607   0.0000      13.216798       359.6474 
 2608   0.0000      13.225646       359.8881 
 2609   0.0000      13.436701       365.6312 
 2610   0.0000      13.478893       366.7793 
 2611   0.0000      13.499895       367.3508 
 2612   0.0000      13.583066       369.6140 
 2613   0.0000      13.621943       370.6719 
 2614   0.0000      13.636720       371.0740 
 2615   0.0000      13.710422       373.0796 
 2616   0.0000      13.749549       374.1443 
 2617   0.0000      13.830050       376.3348 
 2618   0.0000      13.879072       377.6688 
 2619   0.0000      13.988760       380.6535 
 2620   0.0000      14.013957       381.3392 
 2621   0.0000      14.238187       387.4408 
 2622   0.0000      14.264305       388.1515 
 2623   0.0000      14.272813       388.3830 
 2624   0.0000      14.372016       391.0824 
 2625   0.0000      14.449524       393.1915 
 2626   0.0000      14.517738       395.0477 
 2627   0.0000      14.645711       398.5301 
 2628   0.0000      14.750945       401.3936 
 2629   0.0000      15.068742       410.0413 
 2630   0.0000      15.183602       413.1668 
 2631   0.0000      15.478105       421.1807 
 2632   0.0000      15.677784       426.6142 
 2633   0.0000      16.152855       439.5415 
 2634   0.0000      16.789319       456.8606 
 2635   0.0000      17.134894       466.2642 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.450174
   1 H :    0.166990
   2 H :    0.203251
   3 C :    0.022157
   4 H :    0.126722
   5 H :    0.112122
   6 C :   -0.196661
   7 H :    0.181527
   8 H :    0.148171
   9 C :   -0.246793
  10 H :    0.210697
  11 H :    0.183310
  12 O :   -0.543286
  13 H :    0.222655
  14 O :   -0.520086
  15 H :    0.333426
  16 O :   -0.469085
  17 H :    0.212402
  18 H :    0.241790
  19 O :   -0.547865
  20 H :    0.175995
  21 H :    0.352976
  22 O :   -0.430069
  23 H :    0.246667
  24 H :    0.204232
  25 O :   -0.596709
  26 H :    0.304084
  27 H :    0.278315
  28 O :   -0.672149
  29 H :    0.294137
  30 H :    0.357987
  31 O :   -0.420653
  32 H :    0.241720
  33 H :    0.202747
  34 O :   -0.560062
  35 H :    0.295473
  36 H :    0.291492
  37 O :   -0.620157
  38 H :    0.347686
  39 H :    0.304538
  40 O :   -0.609621
  41 H :    0.238447
  42 H :    0.364020
  43 O :   -0.587894
  44 H :    0.292680
  45 H :    0.283823
  46 O :   -0.586500
  47 H :    0.304696
  48 H :    0.284057
  49 O :   -0.501022
  50 H :    0.279495
  51 H :    0.233078
  52 O :   -0.683552
  53 H :    0.298022
  54 H :    0.369248
  55 O :   -0.603726
  56 H :    0.329601
  57 H :    0.260284
  58 O :   -0.630238
  59 H :    0.326647
  60 H :    0.331619
  61 O :   -0.555758
  62 H :    0.271109
  63 H :    0.299869
  64 O :   -0.459195
  65 H :    0.202105
  66 H :    0.261854
  67 O :   -0.692811
  68 H :    0.329157
  69 H :    0.324153
  70 O :   -0.590472
  71 H :    0.305262
  72 H :    0.282260
  73 O :   -0.640882
  74 H :    0.396218
  75 H :    0.315342
  76 O :   -0.456165
  77 H :    0.243791
  78 H :    0.223903
  79 O :   -0.514574
  80 H :    0.276288
  81 H :    0.245106
  82 O :   -0.642936
  83 H :    0.316582
  84 H :    0.321097
  85 O :   -0.514547
  86 H :    0.258324
  87 H :    0.247569
  88 O :   -0.480951
  89 H :    0.224733
  90 H :    0.277189
  91 O :   -0.617679
  92 H :    0.324323
  93 H :    0.282995
  94 O :   -0.611730
  95 H :    0.302909
  96 H :    0.308319
  97 O :   -0.549084
  98 H :    0.255318
  99 H :    0.305389
 100 O :   -0.618226
 101 H :    0.284798
 102 H :    0.301603
 103 O :   -0.661618
 104 H :    0.292551
 105 H :    0.343828
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.597428
   1 H :    0.142450
   2 H :    0.128454
   3 C :   -0.398936
   4 H :    0.167391
   5 H :    0.195046
   6 C :   -0.320506
   7 H :    0.161020
   8 H :    0.152512
   9 C :   -0.656811
  10 H :    0.152602
  11 H :    0.153446
  12 O :    0.326595
  13 H :   -0.110177
  14 O :    0.300443
  15 H :   -0.090687
  16 O :    0.346851
  17 H :   -0.100880
  18 H :   -0.135453
  19 O :    0.180525
  20 H :   -0.117112
  21 H :   -0.073696
  22 O :    0.294569
  23 H :   -0.127117
  24 H :   -0.155197
  25 O :    0.217192
  26 H :   -0.135826
  27 H :   -0.139317
  28 O :    0.202988
  29 H :   -0.147671
  30 H :   -0.119417
  31 O :    0.267232
  32 H :   -0.118467
  33 H :   -0.082864
  34 O :    0.266449
  35 H :   -0.082138
  36 H :   -0.152594
  37 O :    0.187765
  38 H :   -0.091445
  39 H :   -0.037320
  40 O :    0.172419
  41 H :   -0.176576
  42 H :   -0.018606
  43 O :    0.208615
  44 H :   -0.127529
  45 H :   -0.087396
  46 O :    0.236937
  47 H :   -0.129980
  48 H :   -0.122570
  49 O :    0.254806
  50 H :   -0.066853
  51 H :   -0.171495
  52 O :    0.147372
  53 H :   -0.135459
  54 H :   -0.052144
  55 O :    0.192997
  56 H :   -0.088612
  57 H :   -0.126870
  58 O :    0.247280
  59 H :   -0.044263
  60 H :   -0.109939
  61 O :    0.210618
  62 H :   -0.119865
  63 H :   -0.046315
  64 O :    0.214913
  65 H :   -0.116571
  66 H :   -0.097622
  67 O :    0.259722
  68 H :   -0.131112
  69 H :   -0.158548
  70 O :    0.178194
  71 H :   -0.058967
  72 H :   -0.105042
  73 O :    0.203815
  74 H :    0.010000
  75 H :   -0.059067
  76 O :    0.230236
  77 H :   -0.095621
  78 H :   -0.136209
  79 O :    0.262849
  80 H :   -0.114581
  81 H :   -0.143133
  82 O :    0.198561
  83 H :   -0.041662
  84 H :   -0.136595
  85 O :    0.194031
  86 H :   -0.138691
  87 H :   -0.105278
  88 O :    0.309394
  89 H :   -0.082468
  90 H :   -0.108932
  91 O :    0.148047
  92 H :   -0.101872
  93 H :   -0.094573
  94 O :    0.176981
  95 H :   -0.154967
  96 H :   -0.073737
  97 O :    0.217088
  98 H :   -0.147701
  99 H :   -0.089491
 100 O :    0.238361
 101 H :   -0.121244
 102 H :   -0.135521
 103 O :    0.227736
 104 H :   -0.085054
 105 H :   -0.134713
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.572920  s :     2.572920
      pz      :     0.887039  p :     2.524646
      px      :     0.900279
      py      :     0.737328
      dz2     :     0.108990  d :     1.023500
      dxz     :     0.224876
      dyz     :     0.193448
      dx2y2   :     0.244569
      dxy     :     0.251617
      f0      :     0.057970  f :     0.476362
      f+1     :     0.029548
      f-1     :     0.046073
      f+2     :     0.080328
      f-2     :     0.048555
      f+3     :     0.136083
      f-3     :     0.077805
  1 H s       :     0.670190  s :     0.670190
      pz      :     0.067777  p :     0.156851
      px      :     0.054162
      py      :     0.034912
      dz2     :     0.010224  d :     0.030509
      dxz     :     0.009229
      dyz     :     0.005662
      dx2y2   :     0.002808
      dxy     :     0.002585
  2 H s       :     0.685387  s :     0.685387
      pz      :     0.061934  p :     0.155909
      px      :     0.055624
      py      :     0.038350
      dz2     :     0.008549  d :     0.030250
      dxz     :     0.008174
      dyz     :     0.005429
      dx2y2   :     0.004367
      dxy     :     0.003731
  3 C s       :     2.574657  s :     2.574657
      pz      :     0.862873  p :     2.609394
      px      :     0.868533
      py      :     0.877989
      dz2     :     0.134609  d :     0.863984
      dxz     :     0.185919
      dyz     :     0.148732
      dx2y2   :     0.178452
      dxy     :     0.216272
      f0      :     0.036752  f :     0.350901
      f+1     :     0.024572
      f-1     :     0.052278
      f+2     :     0.044550
      f-2     :     0.062261
      f+3     :     0.079096
      f-3     :     0.051392
  4 H s       :     0.647668  s :     0.647668
      pz      :     0.068012  p :     0.155606
      px      :     0.049260
      py      :     0.038334
      dz2     :     0.009760  d :     0.029335
      dxz     :     0.008789
      dyz     :     0.007607
      dx2y2   :     0.001555
      dxy     :     0.001624
  5 H s       :     0.634453  s :     0.634453
      pz      :     0.046501  p :     0.144116
      px      :     0.051588
      py      :     0.046027
      dz2     :     0.005366  d :     0.026385
      dxz     :     0.004760
      dyz     :     0.004528
      dx2y2   :     0.005999
      dxy     :     0.005733
  6 C s       :     2.586814  s :     2.586814
      pz      :     0.875090  p :     2.613050
      px      :     0.868754
      py      :     0.869205
      dz2     :     0.129202  d :     0.806324
      dxz     :     0.166992
      dyz     :     0.150736
      dx2y2   :     0.163347
      dxy     :     0.196047
      f0      :     0.031366  f :     0.314318
      f+1     :     0.025984
      f-1     :     0.048516
      f+2     :     0.038650
      f-2     :     0.050352
      f+3     :     0.076651
      f-3     :     0.042800
  7 H s       :     0.649715  s :     0.649715
      pz      :     0.056808  p :     0.161701
      px      :     0.052184
      py      :     0.052709
      dz2     :     0.006196  d :     0.027564
      dxz     :     0.004888
      dyz     :     0.005793
      dx2y2   :     0.005830
      dxy     :     0.004857
  8 H s       :     0.667359  s :     0.667359
      pz      :     0.066059  p :     0.151641
      px      :     0.047537
      py      :     0.038045
      dz2     :     0.008977  d :     0.028488
      dxz     :     0.008528
      dyz     :     0.006894
      dx2y2   :     0.002363
      dxy     :     0.001725
  9 C s       :     2.579177  s :     2.579177
      pz      :     0.840976  p :     2.531376
      px      :     0.858400
      py      :     0.831999
      dz2     :     0.169120  d :     1.060164
      dxz     :     0.232645
      dyz     :     0.160789
      dx2y2   :     0.273817
      dxy     :     0.223793
      f0      :     0.047051  f :     0.486094
      f+1     :     0.068449
      f-1     :     0.046616
      f+2     :     0.090411
      f-2     :     0.064619
      f+3     :     0.092424
      f-3     :     0.076524
 10 H s       :     0.672173  s :     0.672173
      pz      :     0.064223  p :     0.146991
      px      :     0.046331
      py      :     0.036436
      dz2     :     0.008012  d :     0.028233
      dxz     :     0.008349
      dyz     :     0.006768
      dx2y2   :     0.002449
      dxy     :     0.002656
 11 H s       :     0.679444  s :     0.679444
      pz      :     0.042125  p :     0.141081
      px      :     0.036476
      py      :     0.062479
      dz2     :     0.004442  d :     0.026029
      dxz     :     0.002417
      dyz     :     0.007302
      dx2y2   :     0.005910
      dxy     :     0.005958
 12 O s       :     3.058087  s :     3.058087
      pz      :     1.281392  p :     4.144630
      px      :     1.437949
      py      :     1.425289
      dz2     :     0.096955  d :     0.383444
      dxz     :     0.075765
      dyz     :     0.071020
      dx2y2   :     0.078076
      dxy     :     0.061627
      f0      :     0.006803  f :     0.087245
      f+1     :     0.014504
      f-1     :     0.015822
      f+2     :     0.013552
      f-2     :     0.013132
      f+3     :     0.013918
      f-3     :     0.009514
 13 H s       :     0.563650  s :     0.563650
      pz      :     0.206795  p :     0.438095
      px      :     0.130384
      py      :     0.100916
      dz2     :     0.033989  d :     0.108432
      dxz     :     0.031826
      dyz     :     0.029957
      dx2y2   :     0.006009
      dxy     :     0.006652
 14 O s       :     3.110377  s :     3.110377
      pz      :     1.518571  p :     4.164587
      px      :     1.371596
      py      :     1.274420
      dz2     :     0.029558  d :     0.347114
      dxz     :     0.045000
      dyz     :     0.086022
      dx2y2   :     0.067698
      dxy     :     0.118835
      f0      :     0.008594  f :     0.077479
      f+1     :     0.003897
      f-1     :     0.007350
      f+2     :     0.010883
      f-2     :     0.009794
      f+3     :     0.018944
      f-3     :     0.018018
 15 H s       :     0.554622  s :     0.554622
      pz      :     0.102969  p :     0.438248
      px      :     0.208516
      py      :     0.126763
      dz2     :     0.010737  d :     0.097817
      dxz     :     0.024866
      dyz     :     0.009080
      dx2y2   :     0.029099
      dxy     :     0.024036
 16 O s       :     3.137210  s :     3.137210
      pz      :     1.496591  p :     4.349673
      px      :     1.564689
      py      :     1.288392
      dz2     :     0.022679  d :     0.142834
      dxz     :     0.012537
      dyz     :     0.052845
      dx2y2   :     0.021479
      dxy     :     0.033295
      f0      :     0.003161  f :     0.023432
      f+1     :     0.001641
      f-1     :     0.004733
      f+2     :     0.005161
      f-2     :     0.003394
      f+3     :     0.002102
      f-3     :     0.003239
 17 H s       :     0.613337  s :     0.613337
      pz      :     0.145010  p :     0.382224
      px      :     0.121717
      py      :     0.115497
      dz2     :     0.023862  d :     0.105318
      dxz     :     0.016887
      dyz     :     0.024976
      dx2y2   :     0.019632
      dxy     :     0.019962
 18 H s       :     0.619576  s :     0.619576
      pz      :     0.146550  p :     0.408345
      px      :     0.114859
      py      :     0.146936
      dz2     :     0.019721  d :     0.107532
      dxz     :     0.010330
      dyz     :     0.030940
      dx2y2   :     0.018223
      dxy     :     0.028318
 19 O s       :     3.216533  s :     3.216533
      pz      :     1.326255  p :     4.459599
      px      :     1.597482
      py      :     1.535862
      dz2     :     0.028887  d :     0.123146
      dxz     :     0.027990
      dyz     :     0.030286
      dx2y2   :     0.007024
      dxy     :     0.028959
      f0      :     0.007039  f :     0.020197
      f+1     :     0.001936
      f-1     :     0.002296
      f+2     :     0.000381
      f-2     :     0.005664
      f+3     :     0.001858
      f-3     :     0.001022
 20 H s       :     0.633948  s :     0.633948
      pz      :     0.165314  p :     0.381505
      px      :     0.110944
      py      :     0.105246
      dz2     :     0.031884  d :     0.101659
      dxz     :     0.033891
      dyz     :     0.033047
      dx2y2   :     0.001733
      dxy     :     0.001105
 21 H s       :     0.566237  s :     0.566237
      pz      :     0.114444  p :     0.429184
      px      :     0.147658
      py      :     0.167082
      dz2     :     0.013550  d :     0.078276
      dxz     :     0.012200
      dyz     :     0.014778
      dx2y2   :     0.019334
      dxy     :     0.018415
 22 O s       :     3.194212  s :     3.194212
      pz      :     1.498620  p :     4.416144
      px      :     1.533732
      py      :     1.383793
      dz2     :     0.010653  d :     0.075782
      dxz     :     0.008169
      dyz     :     0.022758
      dx2y2   :     0.006886
      dxy     :     0.027317
      f0      :     0.000162  f :     0.019293
      f+1     :     0.003246
      f-1     :     0.003933
      f+2     :     0.000793
      f-2     :     0.004524
      f+3     :     0.002975
      f-3     :     0.003660
 23 H s       :     0.615421  s :     0.615421
      pz      :     0.159855  p :     0.410731
      px      :     0.136666
      py      :     0.114211
      dz2     :     0.030331  d :     0.100965
      dxz     :     0.021444
      dyz     :     0.019692
      dx2y2   :     0.013871
      dxy     :     0.015626
 24 H s       :     0.628329  s :     0.628329
      pz      :     0.111070  p :     0.418712
      px      :     0.166272
      py      :     0.141371
      dz2     :     0.008607  d :     0.108155
      dxz     :     0.016940
      dyz     :     0.019531
      dx2y2   :     0.037329
      dxy     :     0.025748
 25 O s       :     3.189369  s :     3.189369
      pz      :     1.490224  p :     4.443764
      px      :     1.533149
      py      :     1.420392
      dz2     :     0.025330  d :     0.129576
      dxz     :     0.031940
      dyz     :     0.020277
      dx2y2   :     0.007269
      dxy     :     0.044760
      f0      :     0.000928  f :     0.020098
      f+1     :     0.004171
      f-1     :     0.002857
      f+2     :     0.000867
      f-2     :     0.005125
      f+3     :     0.003792
      f-3     :     0.002357
 26 H s       :     0.594617  s :     0.594617
      pz      :     0.097374  p :     0.444468
      px      :     0.179406
      py      :     0.167688
      dz2     :     0.010314  d :     0.096741
      dxz     :     0.012559
      dyz     :     0.017868
      dx2y2   :     0.029987
      dxy     :     0.026012
 27 H s       :     0.601145  s :     0.601145
      pz      :     0.166969  p :     0.438766
      px      :     0.156267
      py      :     0.115531
      dz2     :     0.029388  d :     0.099407
      dxz     :     0.022813
      dyz     :     0.017608
      dx2y2   :     0.014772
      dxy     :     0.014825
 28 O s       :     3.214249  s :     3.214249
      pz      :     1.468167  p :     4.466488
      px      :     1.356525
      py      :     1.641796
      dz2     :     0.024315  d :     0.097067
      dxz     :     0.022880
      dyz     :     0.015058
      dx2y2   :     0.018446
      dxy     :     0.016368
      f0      :     0.002271  f :     0.019208
      f+1     :     0.006409
      f-1     :     0.002400
      f+2     :     0.000852
      f-2     :     0.002343
      f+3     :     0.001152
      f-3     :     0.003780
 29 H s       :     0.612599  s :     0.612599
      pz      :     0.207676  p :     0.436235
      px      :     0.098092
      py      :     0.130467
      dz2     :     0.034219  d :     0.098836
      dxz     :     0.021735
      dyz     :     0.027566
      dx2y2   :     0.007465
      dxy     :     0.007851
 30 H s       :     0.595789  s :     0.595789
      pz      :     0.088860  p :     0.435164
      px      :     0.224858
      py      :     0.121446
      dz2     :     0.007550  d :     0.088464
      dxz     :     0.024901
      dyz     :     0.002710
      dx2y2   :     0.024563
      dxy     :     0.028740
 31 O s       :     3.205132  s :     3.205132
      pz      :     1.567987  p :     4.419036
      px      :     1.406347
      py      :     1.444701
      dz2     :     0.011624  d :     0.086934
      dxz     :     0.018480
      dyz     :     0.005604
      dx2y2   :     0.019158
      dxy     :     0.032068
      f0      :     0.001371  f :     0.021666
      f+1     :     0.002084
      f-1     :     0.002324
      f+2     :     0.003391
      f-2     :     0.002783
      f+3     :     0.005343
      f-3     :     0.004370
 32 H s       :     0.623180  s :     0.623180
      pz      :     0.108364  p :     0.394421
      px      :     0.102602
      py      :     0.183455
      dz2     :     0.010219  d :     0.100865
      dxz     :     0.005284
      dyz     :     0.028292
      dx2y2   :     0.031284
      dxy     :     0.025786
 33 H s       :     0.623768  s :     0.623768
      pz      :     0.127256  p :     0.363352
      px      :     0.134897
      py      :     0.101199
      dz2     :     0.021698  d :     0.095744
      dxz     :     0.023365
      dyz     :     0.011715
      dx2y2   :     0.017098
      dxy     :     0.021867
 34 O s       :     3.180281  s :     3.180281
      pz      :     1.294015  p :     4.445890
      px      :     1.544831
      py      :     1.607043
      dz2     :     0.028845  d :     0.090218
      dxz     :     0.025958
      dyz     :     0.009276
      dx2y2   :     0.007913
      dxy     :     0.018226
      f0      :     0.004162  f :     0.017162
      f+1     :     0.005080
      f-1     :     0.000918
      f+2     :     0.002063
      f-2     :     0.002773
      f+3     :     0.000859
      f-3     :     0.001307
 35 H s       :     0.620346  s :     0.620346
      pz      :     0.154684  p :     0.368043
      px      :     0.109611
      py      :     0.103748
      dz2     :     0.028200  d :     0.093749
      dxz     :     0.030017
      dyz     :     0.029489
      dx2y2   :     0.002777
      dxy     :     0.003267
 36 H s       :     0.628487  s :     0.628487
      pz      :     0.107552  p :     0.411861
      px      :     0.166023
      py      :     0.138286
      dz2     :     0.024791  d :     0.112246
      dxz     :     0.022793
      dyz     :     0.016641
      dx2y2   :     0.024943
      dxy     :     0.023078
 37 O s       :     3.213668  s :     3.213668
      pz      :     1.323564  p :     4.490041
      px      :     1.631466
      py      :     1.535012
      dz2     :     0.021753  d :     0.091203
      dxz     :     0.016642
      dyz     :     0.026719
      dx2y2   :     0.010148
      dxy     :     0.015940
      f0      :     0.001757  f :     0.017322
      f+1     :     0.004201
      f-1     :     0.003525
      f+2     :     0.001730
      f-2     :     0.003815
      f+3     :     0.001597
      f-3     :     0.000699
 38 H s       :     0.610891  s :     0.610891
      pz      :     0.145044  p :     0.379540
      px      :     0.127802
      py      :     0.106694
      dz2     :     0.028152  d :     0.101014
      dxz     :     0.029322
      dyz     :     0.028377
      dx2y2   :     0.008511
      dxy     :     0.006652
 39 H s       :     0.611067  s :     0.611067
      pz      :     0.099445  p :     0.338292
      px      :     0.104170
      py      :     0.134677
      dz2     :     0.019754  d :     0.087962
      dxz     :     0.016218
      dyz     :     0.021756
      dx2y2   :     0.015873
      dxy     :     0.014360
 40 O s       :     3.213315  s :     3.213315
      pz      :     1.453153  p :     4.535273
      px      :     1.526886
      py      :     1.555234
      dz2     :     0.003686  d :     0.062631
      dxz     :     0.015469
      dyz     :     0.023095
      dx2y2   :     0.002488
      dxy     :     0.017893
      f0      :     0.002609  f :     0.016363
      f+1     :     0.000675
      f-1     :     0.001814
      f+2     :     0.001803
      f-2     :     0.006077
      f+3     :     0.002254
      f-3     :     0.001130
 41 H s       :     0.645025  s :     0.645025
      pz      :     0.139278  p :     0.421905
      px      :     0.125422
      py      :     0.157204
      dz2     :     0.028053  d :     0.109646
      dxz     :     0.016992
      dyz     :     0.024739
      dx2y2   :     0.020076
      dxy     :     0.019787
 42 H s       :     0.594514  s :     0.594514
      pz      :     0.105205  p :     0.337065
      px      :     0.112385
      py      :     0.119474
      dz2     :     0.019397  d :     0.087027
      dxz     :     0.015391
      dyz     :     0.018227
      dx2y2   :     0.016313
      dxy     :     0.017699
 43 O s       :     3.199667  s :     3.199667
      pz      :     1.553175  p :     4.488881
      px      :     1.362914
      py      :     1.572792
      dz2     :     0.017375  d :     0.084426
      dxz     :     0.019902
      dyz     :     0.003771
      dx2y2   :     0.018005
      dxy     :     0.025373
      f0      :     0.000688  f :     0.018411
      f+1     :     0.004713
      f-1     :     0.002098
      f+2     :     0.001394
      f-2     :     0.003666
      f+3     :     0.001310
      f-3     :     0.004542
 44 H s       :     0.611350  s :     0.611350
      pz      :     0.102813  p :     0.416869
      px      :     0.153062
      py      :     0.160994
      dz2     :     0.008270  d :     0.099310
      dxz     :     0.022788
      dyz     :     0.009544
      dx2y2   :     0.031557
      dxy     :     0.027151
 45 H s       :     0.618782  s :     0.618782
      pz      :     0.152501  p :     0.370319
      px      :     0.105336
      py      :     0.112481
      dz2     :     0.030253  d :     0.098295
      dxz     :     0.021867
      dyz     :     0.019778
      dx2y2   :     0.011330
      dxy     :     0.015068
 46 O s       :     3.179620  s :     3.179620
      pz      :     1.590354  p :     4.503539
      px      :     1.434917
      py      :     1.478269
      dz2     :     0.006896  d :     0.065171
      dxz     :     0.015907
      dyz     :     0.012448
      dx2y2   :     0.012770
      dxy     :     0.017151
      f0      :     0.002118  f :     0.014732
      f+1     :     0.000527
      f-1     :     0.000486
      f+2     :     0.003400
      f-2     :     0.004335
      f+3     :     0.002418
      f-3     :     0.001449
 47 H s       :     0.630224  s :     0.630224
      pz      :     0.133492  p :     0.394920
      px      :     0.105918
      py      :     0.155510
      dz2     :     0.016875  d :     0.104836
      dxz     :     0.013576
      dyz     :     0.024486
      dx2y2   :     0.029316
      dxy     :     0.020584
 48 H s       :     0.628512  s :     0.628512
      pz      :     0.128840  p :     0.394257
      px      :     0.164560
      py      :     0.100857
      dz2     :     0.015942  d :     0.099802
      dxz     :     0.026448
      dyz     :     0.010419
      dx2y2   :     0.025679
      dxy     :     0.021313
 49 O s       :     3.194884  s :     3.194884
      pz      :     1.385055  p :     4.459532
      px      :     1.572857
      py      :     1.501620
      dz2     :     0.030508  d :     0.073335
      dxz     :     0.004997
      dyz     :     0.009334
      dx2y2   :     0.008369
      dxy     :     0.020126
      f0      :     0.004925  f :     0.017443
      f+1     :     0.003572
      f-1     :     0.002726
      f+2     :     0.000224
      f-2     :     0.001506
      f+3     :     0.002021
      f-3     :     0.002470
 50 H s       :     0.618831  s :     0.618831
      pz      :     0.160331  p :     0.355030
      px      :     0.101129
      py      :     0.093570
      dz2     :     0.032618  d :     0.092991
      dxz     :     0.028629
      dyz     :     0.026406
      dx2y2   :     0.002317
      dxy     :     0.003022
 51 H s       :     0.640183  s :     0.640183
      pz      :     0.098481  p :     0.419793
      px      :     0.167328
      py      :     0.153985
      dz2     :     0.012707  d :     0.111519
      dxz     :     0.015818
      dyz     :     0.016598
      dx2y2   :     0.039631
      dxy     :     0.026764
 52 O s       :     3.228273  s :     3.228273
      pz      :     1.336537  p :     4.539228
      px      :     1.667939
      py      :     1.534751
      dz2     :     0.025608  d :     0.069180
      dxz     :     0.007845
      dyz     :     0.022264
      dx2y2   :     0.005083
      dxy     :     0.008381
      f0      :     0.005084  f :     0.015948
      f+1     :     0.000683
      f-1     :     0.003851
      f+2     :     0.003053
      f-2     :     0.001453
      f+3     :     0.001273
      f-3     :     0.000550
 53 H s       :     0.613780  s :     0.613780
      pz      :     0.200881  p :     0.424484
      px      :     0.117688
      py      :     0.105915
      dz2     :     0.029855  d :     0.097196
      dxz     :     0.032500
      dyz     :     0.030383
      dx2y2   :     0.001918
      dxy     :     0.002539
 54 H s       :     0.613454  s :     0.613454
      pz      :     0.086124  p :     0.349057
      px      :     0.110108
      py      :     0.152825
      dz2     :     0.017197  d :     0.089632
      dxz     :     0.010467
      dyz     :     0.020409
      dx2y2   :     0.020275
      dxy     :     0.021284
 55 O s       :     3.207219  s :     3.207219
      pz      :     1.611458  p :     4.513851
      px      :     1.585429
      py      :     1.316964
      dz2     :     0.009680  d :     0.069842
      dxz     :     0.001823
      dyz     :     0.019531
      dx2y2   :     0.013032
      dxy     :     0.025776
      f0      :     0.001198  f :     0.016090
      f+1     :     0.001011
      f-1     :     0.001842
      f+2     :     0.002351
      f-2     :     0.004417
      f+3     :     0.004121
      f-3     :     0.001150
 56 H s       :     0.621288  s :     0.621288
      pz      :     0.137362  p :     0.370892
      px      :     0.113068
      py      :     0.120463
      dz2     :     0.021935  d :     0.096432
      dxz     :     0.011880
      dyz     :     0.024141
      dx2y2   :     0.016080
      dxy     :     0.022396
 57 H s       :     0.621735  s :     0.621735
      pz      :     0.109977  p :     0.407676
      px      :     0.141333
      py      :     0.156366
      dz2     :     0.009123  d :     0.097460
      dxz     :     0.010749
      dyz     :     0.022961
      dx2y2   :     0.028683
      dxy     :     0.025943
 58 O s       :     3.203907  s :     3.203907
      pz      :     1.506363  p :     4.416699
      px      :     1.551230
      py      :     1.359106
      dz2     :     0.022929  d :     0.113325
      dxz     :     0.013495
      dyz     :     0.034837
      dx2y2   :     0.019622
      dxy     :     0.022442
      f0      :     0.003351  f :     0.018789
      f+1     :     0.001929
      f-1     :     0.003666
      f+2     :     0.002041
      f-2     :     0.003538
      f+3     :     0.002463
      f-3     :     0.001801
 59 H s       :     0.604879  s :     0.604879
      pz      :     0.139998  p :     0.347276
      px      :     0.097105
      py      :     0.110173
      dz2     :     0.021760  d :     0.092107
      dxz     :     0.016081
      dyz     :     0.024198
      dx2y2   :     0.015175
      dxy     :     0.014894
 60 H s       :     0.599338  s :     0.599338
      pz      :     0.133177  p :     0.416161
      px      :     0.134163
      py      :     0.148820
      dz2     :     0.012797  d :     0.094441
      dxz     :     0.012776
      dyz     :     0.023427
      dx2y2   :     0.024757
      dxy     :     0.020684
 61 O s       :     3.220554  s :     3.220554
      pz      :     1.615037  p :     4.483070
      px      :     1.545848
      py      :     1.322185
      dz2     :     0.010297  d :     0.068103
      dxz     :     0.003195
      dyz     :     0.017571
      dx2y2   :     0.014084
      dxy     :     0.022956
      f0      :     0.001624  f :     0.017655
      f+1     :     0.001366
      f-1     :     0.000849
      f+2     :     0.002460
      f-2     :     0.003305
      f+3     :     0.003168
      f-3     :     0.004882
 62 H s       :     0.623672  s :     0.623672
      pz      :     0.118453  p :     0.391956
      px      :     0.165371
      py      :     0.108132
      dz2     :     0.010019  d :     0.104238
      dxz     :     0.022119
      dyz     :     0.015429
      dx2y2   :     0.033464
      dxy     :     0.023206
 63 H s       :     0.612026  s :     0.612026
      pz      :     0.115953  p :     0.344719
      px      :     0.101940
      py      :     0.126826
      dz2     :     0.015482  d :     0.089569
      dxz     :     0.007136
      dyz     :     0.024906
      dx2y2   :     0.017533
      dxy     :     0.024512
 64 O s       :     3.217267  s :     3.217267
      pz      :     1.535330  p :     4.485816
      px      :     1.353679
      py      :     1.596808
      dz2     :     0.006433  d :     0.063770
      dxz     :     0.022662
      dyz     :     0.013489
      dx2y2   :     0.012546
      dxy     :     0.008640
      f0      :     0.002447  f :     0.018233
      f+1     :     0.002678
      f-1     :     0.002227
      f+2     :     0.004150
      f-2     :     0.003455
      f+3     :     0.002882
      f-3     :     0.000393
 65 H s       :     0.631798  s :     0.631798
      pz      :     0.122563  p :     0.383635
      px      :     0.150638
      py      :     0.110434
      dz2     :     0.012612  d :     0.101137
      dxz     :     0.030859
      dyz     :     0.006287
      dx2y2   :     0.023179
      dxy     :     0.028200
 66 H s       :     0.629219  s :     0.629219
      pz      :     0.153144  p :     0.371307
      px      :     0.091489
      py      :     0.126674
      dz2     :     0.027433  d :     0.097096
      dxz     :     0.018741
      dyz     :     0.022532
      dx2y2   :     0.016469
      dxy     :     0.011921
 67 O s       :     3.173029  s :     3.173029
      pz      :     1.548491  p :     4.471879
      px      :     1.369068
      py      :     1.554320
      dz2     :     0.005282  d :     0.079082
      dxz     :     0.031918
      dyz     :     0.014921
      dx2y2   :     0.012543
      dxy     :     0.014417
      f0      :     0.002590  f :     0.016288
      f+1     :     0.002053
      f-1     :     0.001144
      f+2     :     0.002950
      f-2     :     0.004532
      f+3     :     0.002153
      f-3     :     0.000866
 68 H s       :     0.576335  s :     0.576335
      pz      :     0.178591  p :     0.458607
      px      :     0.147836
      py      :     0.132180
      dz2     :     0.020575  d :     0.096170
      dxz     :     0.020516
      dyz     :     0.018777
      dx2y2   :     0.021181
      dxy     :     0.015120
 69 H s       :     0.632988  s :     0.632988
      pz      :     0.140165  p :     0.414270
      px      :     0.153067
      py      :     0.121038
      dz2     :     0.017840  d :     0.111291
      dxz     :     0.030194
      dyz     :     0.011249
      dx2y2   :     0.025280
      dxy     :     0.026727
 70 O s       :     3.226255  s :     3.226255
      pz      :     1.447707  p :     4.511587
      px      :     1.561143
      py      :     1.502737
      dz2     :     0.030391  d :     0.067679
      dxz     :     0.003999
      dyz     :     0.007591
      dx2y2   :     0.003698
      dxy     :     0.022000
      f0      :     0.005514  f :     0.016285
      f+1     :     0.002312
      f-1     :     0.003253
      f+2     :     0.000235
      f-2     :     0.000255
      f+3     :     0.003213
      f-3     :     0.001504
 71 H s       :     0.615535  s :     0.615535
      pz      :     0.170657  p :     0.351720
      px      :     0.092851
      py      :     0.088212
      dz2     :     0.034717  d :     0.091712
      dxz     :     0.026546
      dyz     :     0.024953
      dx2y2   :     0.002762
      dxy     :     0.002734
 72 H s       :     0.631959  s :     0.631959
      pz      :     0.087330  p :     0.375939
      px      :     0.139723
      py      :     0.148885
      dz2     :     0.008675  d :     0.097145
      dxz     :     0.011136
      dyz     :     0.016816
      dx2y2   :     0.034877
      dxy     :     0.025640
 73 O s       :     3.238542  s :     3.238542
      pz      :     1.429428  p :     4.454972
      px      :     1.403403
      py      :     1.622141
      dz2     :     0.017953  d :     0.083087
      dxz     :     0.011924
      dyz     :     0.024763
      dx2y2   :     0.019034
      dxy     :     0.009413
      f0      :     0.002323  f :     0.019584
      f+1     :     0.003252
      f-1     :     0.004498
      f+2     :     0.002506
      f-2     :     0.002047
      f+3     :     0.004071
      f-3     :     0.000886
 74 H s       :     0.585904  s :     0.585904
      pz      :     0.070184  p :     0.321709
      px      :     0.165095
      py      :     0.086431
      dz2     :     0.009590  d :     0.082387
      dxz     :     0.021913
      dyz     :     0.000963
      dx2y2   :     0.024004
      dxy     :     0.025918
 75 H s       :     0.610223  s :     0.610223
      pz      :     0.155269  p :     0.355693
      px      :     0.079183
      py      :     0.121240
      dz2     :     0.032084  d :     0.093151
      dxz     :     0.020295
      dyz     :     0.027892
      dx2y2   :     0.007311
      dxy     :     0.005570
 76 O s       :     3.215204  s :     3.215204
      pz      :     1.671940  p :     4.475309
      px      :     1.276368
      py      :     1.527002
      dz2     :     0.009965  d :     0.061842
      dxz     :     0.002155
      dyz     :     0.002243
      dx2y2   :     0.007996
      dxy     :     0.039483
      f0      :     0.001139  f :     0.017409
      f+1     :     0.002161
      f-1     :     0.001219
      f+2     :     0.000197
      f-2     :     0.001313
      f+3     :     0.004134
      f-3     :     0.007246
 77 H s       :     0.629348  s :     0.629348
      pz      :     0.111773  p :     0.371771
      px      :     0.127905
      py      :     0.132093
      dz2     :     0.008062  d :     0.094502
      dxz     :     0.024433
      dyz     :     0.008977
      dx2y2   :     0.024334
      dxy     :     0.028695
 78 H s       :     0.637454  s :     0.637454
      pz      :     0.126838  p :     0.394972
      px      :     0.112271
      py      :     0.155863
      dz2     :     0.011413  d :     0.103783
      dxz     :     0.019348
      dyz     :     0.018234
      dx2y2   :     0.029355
      dxy     :     0.025432
 79 O s       :     3.205925  s :     3.205925
      pz      :     1.508087  p :     4.429248
      px      :     1.547598
      py      :     1.373563
      dz2     :     0.014527  d :     0.082415
      dxz     :     0.024174
      dyz     :     0.007296
      dx2y2   :     0.026596
      dxy     :     0.009823
      f0      :     0.000587  f :     0.019563
      f+1     :     0.004354
      f-1     :     0.003437
      f+2     :     0.003689
      f-2     :     0.001282
      f+3     :     0.003142
      f-3     :     0.003071
 80 H s       :     0.604865  s :     0.604865
      pz      :     0.168874  p :     0.411067
      px      :     0.147816
      py      :     0.094377
      dz2     :     0.030843  d :     0.098650
      dxz     :     0.025438
      dyz     :     0.017798
      dx2y2   :     0.014182
      dxy     :     0.010389
 81 H s       :     0.609628  s :     0.609628
      pz      :     0.110679  p :     0.428482
      px      :     0.126308
      py      :     0.191494
      dz2     :     0.008307  d :     0.105023
      dxz     :     0.001571
      dyz     :     0.034116
      dx2y2   :     0.025404
      dxy     :     0.035625
 82 O s       :     3.211122  s :     3.211122
      pz      :     1.358243  p :     4.511584
      px      :     1.575653
      py      :     1.577688
      dz2     :     0.026364  d :     0.062687
      dxz     :     0.009251
      dyz     :     0.011229
      dx2y2   :     0.003030
      dxy     :     0.012812
      f0      :     0.004719  f :     0.016046
      f+1     :     0.000830
      f-1     :     0.004274
      f+2     :     0.000609
      f-2     :     0.002570
      f+3     :     0.001914
      f-3     :     0.001131
 83 H s       :     0.608075  s :     0.608075
      pz      :     0.152353  p :     0.344765
      px      :     0.092230
      py      :     0.100182
      dz2     :     0.030115  d :     0.088822
      dxz     :     0.025492
      dyz     :     0.027970
      dx2y2   :     0.002385
      dxy     :     0.002860
 84 H s       :     0.625882  s :     0.625882
      pz      :     0.095991  p :     0.403020
      px      :     0.146502
      py      :     0.160528
      dz2     :     0.017668  d :     0.107692
      dxz     :     0.013836
      dyz     :     0.017668
      dx2y2   :     0.033160
      dxy     :     0.025361
 85 O s       :     3.210793  s :     3.210793
      pz      :     1.547684  p :     4.508160
      px      :     1.677145
      py      :     1.283331
      dz2     :     0.004518  d :     0.070718
      dxz     :     0.003812
      dyz     :     0.039091
      dx2y2   :     0.018119
      dxy     :     0.005178
      f0      :     0.002208  f :     0.016298
      f+1     :     0.000173
      f-1     :     0.004510
      f+2     :     0.005183
      f-2     :     0.001169
      f+3     :     0.001927
      f-3     :     0.001128
 86 H s       :     0.630587  s :     0.630587
      pz      :     0.132469  p :     0.409160
      px      :     0.120398
      py      :     0.156293
      dz2     :     0.013145  d :     0.098944
      dxz     :     0.007272
      dyz     :     0.029760
      dx2y2   :     0.020163
      dxy     :     0.028604
 87 H s       :     0.630245  s :     0.630245
      pz      :     0.150828  p :     0.378189
      px      :     0.116038
      py      :     0.111323
      dz2     :     0.023538  d :     0.096844
      dxz     :     0.016070
      dyz     :     0.025130
      dx2y2   :     0.013533
      dxy     :     0.018574
 88 O s       :     3.166486  s :     3.166486
      pz      :     1.485119  p :     4.404409
      px      :     1.479690
      py      :     1.439600
      dz2     :     0.013758  d :     0.100559
      dxz     :     0.029609
      dyz     :     0.022720
      dx2y2   :     0.010285
      dxy     :     0.024188
      f0      :     0.002814  f :     0.019152
      f+1     :     0.002956
      f-1     :     0.002831
      f+2     :     0.001470
      f-2     :     0.005667
      f+3     :     0.001469
      f-3     :     0.001946
 89 H s       :     0.608934  s :     0.608934
      pz      :     0.113684  p :     0.378884
      px      :     0.133953
      py      :     0.131247
      dz2     :     0.013002  d :     0.094649
      dxz     :     0.019234
      dyz     :     0.017945
      dx2y2   :     0.026582
      dxy     :     0.017887
 90 H s       :     0.618898  s :     0.618898
      pz      :     0.147007  p :     0.385692
      px      :     0.110139
      py      :     0.128546
      dz2     :     0.023820  d :     0.104342
      dxz     :     0.018736
      dyz     :     0.024482
      dx2y2   :     0.021420
      dxy     :     0.015884
 91 O s       :     3.227733  s :     3.227733
      pz      :     1.601937  p :     4.539519
      px      :     1.434308
      py      :     1.503274
      dz2     :     0.005501  d :     0.068009
      dxz     :     0.017306
      dyz     :     0.009442
      dx2y2   :     0.017777
      dxy     :     0.017983
      f0      :     0.001476  f :     0.016693
      f+1     :     0.001360
      f-1     :     0.001588
      f+2     :     0.002597
      f-2     :     0.002043
      f+3     :     0.004816
      f-3     :     0.002812
 92 H s       :     0.607886  s :     0.607886
      pz      :     0.130807  p :     0.402139
      px      :     0.175351
      py      :     0.095981
      dz2     :     0.019269  d :     0.091848
      dxz     :     0.023387
      dyz     :     0.009801
      dx2y2   :     0.017546
      dxy     :     0.021846
 93 H s       :     0.626744  s :     0.626744
      pz      :     0.104882  p :     0.370304
      px      :     0.096940
      py      :     0.168482
      dz2     :     0.011257  d :     0.097526
      dxz     :     0.007204
      dyz     :     0.025457
      dx2y2   :     0.029365
      dxy     :     0.024243
 94 O s       :     3.211949  s :     3.211949
      pz      :     1.325063  p :     4.525084
      px      :     1.557552
      py      :     1.642469
      dz2     :     0.025940  d :     0.069983
      dxz     :     0.019483
      dyz     :     0.007977
      dx2y2   :     0.007403
      dxy     :     0.009179
      f0      :     0.005738  f :     0.016003
      f+1     :     0.002613
      f-1     :     0.001451
      f+2     :     0.001101
      f-2     :     0.002879
      f+3     :     0.000431
      f-3     :     0.001791
 95 H s       :     0.623972  s :     0.623972
      pz      :     0.113715  p :     0.432190
      px      :     0.179247
      py      :     0.139227
      dz2     :     0.018830  d :     0.098806
      dxz     :     0.019196
      dyz     :     0.012633
      dx2y2   :     0.026127
      dxy     :     0.022020
 96 H s       :     0.618465  s :     0.618465
      pz      :     0.156816  p :     0.361050
      px      :     0.099336
      py      :     0.104897
      dz2     :     0.030091  d :     0.094223
      dxz     :     0.030479
      dyz     :     0.031634
      dx2y2   :     0.001171
      dxy     :     0.000848
 97 O s       :     3.200420  s :     3.200420
      pz      :     1.546440  p :     4.492796
      px      :     1.475787
      py      :     1.470568
      dz2     :     0.017651  d :     0.071949
      dxz     :     0.004941
      dyz     :     0.020777
      dx2y2   :     0.011464
      dxy     :     0.017116
      f0      :     0.000825  f :     0.017747
      f+1     :     0.001905
      f-1     :     0.004908
      f+2     :     0.003694
      f-2     :     0.001535
      f+3     :     0.000874
      f-3     :     0.004006
 98 H s       :     0.630365  s :     0.630365
      pz      :     0.114720  p :     0.407603
      px      :     0.176024
      py      :     0.116859
      dz2     :     0.008967  d :     0.109733
      dxz     :     0.028773
      dyz     :     0.008832
      dx2y2   :     0.035896
      dxy     :     0.027265
 99 H s       :     0.602103  s :     0.602103
      pz      :     0.178737  p :     0.393598
      px      :     0.088260
      py      :     0.126602
      dz2     :     0.029096  d :     0.093790
      dxz     :     0.016090
      dyz     :     0.024088
      dx2y2   :     0.011616
      dxy     :     0.012900
100 O s       :     3.196023  s :     3.196023
      pz      :     1.533437  p :     4.480714
      px      :     1.490749
      py      :     1.456529
      dz2     :     0.002081  d :     0.067526
      dxz     :     0.021133
      dyz     :     0.025135
      dx2y2   :     0.003174
      dxy     :     0.016003
      f0      :     0.002390  f :     0.017375
      f+1     :     0.002397
      f-1     :     0.002896
      f+2     :     0.001015
      f-2     :     0.006469
      f+3     :     0.000930
      f-3     :     0.001279
101 H s       :     0.630557  s :     0.630557
      pz      :     0.146131  p :     0.388444
      px      :     0.112008
      py      :     0.130306
      dz2     :     0.021981  d :     0.102243
      dxz     :     0.017588
      dyz     :     0.023682
      dx2y2   :     0.022482
      dxy     :     0.016510
102 H s       :     0.592704  s :     0.592704
      pz      :     0.169776  p :     0.442996
      px      :     0.144913
      py      :     0.128307
      dz2     :     0.020693  d :     0.099821
      dxz     :     0.022078
      dyz     :     0.018587
      dx2y2   :     0.022989
      dxy     :     0.015474
103 O s       :     3.200699  s :     3.200699
      pz      :     1.451561  p :     4.444652
      px      :     1.493048
      py      :     1.500043
      dz2     :     0.018886  d :     0.108585
      dxz     :     0.037697
      dyz     :     0.014975
      dx2y2   :     0.009508
      dxy     :     0.027519
      f0      :     0.001638  f :     0.018329
      f+1     :     0.003735
      f-1     :     0.002957
      f+2     :     0.002232
      f-2     :     0.002996
      f+3     :     0.003695
      f-3     :     0.001076
104 H s       :     0.622319  s :     0.622319
      pz      :     0.152780  p :     0.366020
      px      :     0.113308
      py      :     0.099931
      dz2     :     0.031300  d :     0.096714
      dxz     :     0.024075
      dyz     :     0.022443
      dx2y2   :     0.008309
      dxy     :     0.010588
105 H s       :     0.593745  s :     0.593745
      pz      :     0.103259  p :     0.446126
      px      :     0.138348
      py      :     0.204520
      dz2     :     0.012094  d :     0.094841
      dxz     :     0.009115
      dyz     :     0.019590
      dx2y2   :     0.029228
      dxy     :     0.024814
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.4502     6.0000    -0.4502     3.5270     3.5270     0.0000
  1 H      0.8330     1.0000     0.1670     0.9945     0.9945    -0.0000
  2 H      0.7967     1.0000     0.2033     0.9512     0.9512    -0.0000
  3 C      5.9778     6.0000     0.0222     3.2188     3.2188    -0.0000
  4 H      0.8733     1.0000     0.1267     1.0157     1.0157    -0.0000
  5 H      0.8879     1.0000     0.1121     1.0452     1.0452    -0.0000
  6 C      6.1967     6.0000    -0.1967     3.5568     3.5568     0.0000
  7 H      0.8185     1.0000     0.1815     0.9857     0.9857     0.0000
  8 H      0.8518     1.0000     0.1482     0.9736     0.9736     0.0000
  9 C      6.2468     6.0000    -0.2468     3.7113     3.7113     0.0000
 10 H      0.7893     1.0000     0.2107     0.9856     0.9856     0.0000
 11 H      0.8167     1.0000     0.1833     0.9541     0.9541     0.0000
 12 O      8.5433     8.0000    -0.5433     1.8927     1.8927     0.0000
 13 H      0.7773     1.0000     0.2227     0.9754     0.9754     0.0000
 14 O      8.5201     8.0000    -0.5201     2.0136     2.0136    -0.0000
 15 H      0.6666     1.0000     0.3334     0.8721     0.8721     0.0000
 16 O      8.4691     8.0000    -0.4691     1.9619     1.9619     0.0000
 17 H      0.7876     1.0000     0.2124     0.9832     0.9832     0.0000
 18 H      0.7582     1.0000     0.2418     0.9593     0.9593     0.0000
 19 O      8.5479     8.0000    -0.5479     1.9782     1.9782    -0.0000
 20 H      0.8240     1.0000     0.1760     1.0361     1.0361    -0.0000
 21 H      0.6470     1.0000     0.3530     0.9268     0.9268    -0.0000
 22 O      8.4301     8.0000    -0.4301     1.9297     1.9297    -0.0000
 23 H      0.7533     1.0000     0.2467     0.9665     0.9665    -0.0000
 24 H      0.7958     1.0000     0.2042     1.0006     1.0006     0.0000
 25 O      8.5967     8.0000    -0.5967     1.9729     1.9729    -0.0000
 26 H      0.6959     1.0000     0.3041     0.9219     0.9219    -0.0000
 27 H      0.7217     1.0000     0.2783     0.9584     0.9584     0.0000
 28 O      8.6721     8.0000    -0.6721     1.9800     1.9800     0.0000
 29 H      0.7059     1.0000     0.2941     0.9210     0.9210    -0.0000
 30 H      0.6420     1.0000     0.3580     0.8917     0.8917     0.0000
 31 O      8.4207     8.0000    -0.4207     1.9974     1.9974    -0.0000
 32 H      0.7583     1.0000     0.2417     0.9852     0.9852    -0.0000
 33 H      0.7973     1.0000     0.2027     1.0004     1.0004     0.0000
 34 O      8.5601     8.0000    -0.5601     1.9253     1.9253    -0.0000
 35 H      0.7045     1.0000     0.2955     0.9497     0.9497    -0.0000
 36 H      0.7085     1.0000     0.2915     0.9618     0.9618     0.0000
 37 O      8.6202     8.0000    -0.6202     1.9220     1.9220    -0.0000
 38 H      0.6523     1.0000     0.3477     0.9203     0.9203     0.0000
 39 H      0.6955     1.0000     0.3045     0.9294     0.9294    -0.0000
 40 O      8.6096     8.0000    -0.6096     1.8068     1.8068     0.0000
 41 H      0.7616     1.0000     0.2384     1.0191     1.0191     0.0000
 42 H      0.6360     1.0000     0.3640     0.8822     0.8822    -0.0000
 43 O      8.5879     8.0000    -0.5879     1.9596     1.9596    -0.0000
 44 H      0.7073     1.0000     0.2927     0.9784     0.9784    -0.0000
 45 H      0.7162     1.0000     0.2838     0.9730     0.9730    -0.0000
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568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0649 B(  0-C ,  2-H ) :   1.0361 B(  0-C ,  3-C ) :   0.5143 
B(  0-C , 14-O ) :   0.8501 B(  3-C ,  4-H ) :   1.0653 B(  3-C ,  5-H ) :   0.9620 
B(  3-C ,  6-C ) :   0.8087 B(  3-C ,100-O ) :   0.1164 B(  6-C ,  7-H ) :   1.0128 
B(  6-C ,  8-H ) :   0.9874 B(  6-C ,  9-C ) :   0.7868 B(  9-C , 10-H ) :   0.9767 
B(  9-C , 11-H ) :   1.0083 B(  9-C , 12-O ) :   0.8212 B( 12-O , 13-H ) :   0.9011 
B( 14-O , 15-H ) :   0.9775 B( 14-O , 16-O ) :   0.1567 B( 15-H , 16-O ) :  -0.1511 
B( 16-O , 17-H ) :   0.9581 B( 16-O , 18-H ) :   0.9547 B( 19-O , 20-H ) :   0.9708 
B( 19-O , 21-H ) :   0.8651 B( 22-O , 23-H ) :   0.9226 B( 22-O , 24-H ) :   0.9539 
B( 25-O , 26-H ) :   0.9005 B( 25-O , 27-H ) :   0.8942 B( 28-O , 29-H ) :   0.9046 
B( 28-O , 30-H ) :   0.8771 B( 31-O , 32-H ) :   0.9527 B( 31-O , 33-H ) :   0.9810 
B( 34-O , 35-H ) :   0.8909 B( 34-O , 36-H ) :   0.9549 B( 37-O , 38-H ) :   0.9286 
B( 37-O , 39-H ) :   0.9175 B( 40-O , 41-H ) :   0.9546 B( 40-O , 42-H ) :   0.8696 
B( 43-O , 44-H ) :   0.9314 B( 43-O , 45-H ) :   0.9683 B( 46-O , 47-H ) :   0.9475 
B( 46-O , 48-H ) :   0.9474 B( 49-O , 50-H ) :   0.9394 B( 49-O , 51-H ) :   0.9870 
B( 52-O , 53-H ) :   0.8622 B( 52-O , 54-H ) :   0.8780 B( 55-O , 56-H ) :   0.9314 
B( 55-O , 57-H ) :   0.9436 B( 58-O , 59-H ) :   0.8979 B( 58-O , 60-H ) :   0.8269 
B( 61-O , 62-H ) :   0.9607 B( 61-O , 63-H ) :   0.9312 B( 64-O , 65-H ) :   0.9431 
B( 64-O , 66-H ) :   0.9379 B( 67-O , 68-H ) :   0.8635 B( 67-O , 69-H ) :   0.9403 
B( 70-O , 71-H ) :   0.9348 B( 70-O , 72-H ) :   0.9534 B( 73-O , 74-H ) :   0.8506 
B( 73-O , 75-H ) :   0.9360 B( 76-O , 77-H ) :   0.9363 B( 76-O , 78-H ) :   0.9733 
B( 79-O , 80-H ) :   0.9172 B( 79-O , 81-H ) :   0.9353 B( 82-O , 83-H ) :   0.9354 
B( 82-O , 84-H ) :   0.9213 B( 85-O , 86-H ) :   0.9332 B( 85-O , 87-H ) :   0.9442 
B( 88-O , 89-H ) :   0.9382 B( 88-O , 90-H ) :   0.9378 B( 91-O , 92-H ) :   0.9162 
B( 91-O , 93-H ) :   0.9513 B( 94-O , 95-H ) :   0.8928 B( 94-O , 96-H ) :   0.9236 
B( 97-O , 98-H ) :   0.9841 B( 97-O , 99-H ) :   0.8816 B(100-O ,101-H ) :   0.9266 
B(100-O ,102-H ) :   0.8773 B(103-O ,104-H ) :   0.9242 B(103-O ,105-H ) :   0.8942 


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

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

Total SCF time: 0 days 0 hours 10 min 47 sec 

Total time                  ....     647.314 sec
Sum of individual times     ....     628.952 sec  ( 97.2%)

Fock matrix formation       ....     559.285 sec  ( 86.4%)
  Split-RI-J                ....      46.714 sec  (  8.4% of F)
  Chain of spheres X        ....     471.070 sec  ( 84.2% of F)
  XC integration            ....      32.661 sec  (  5.8% of F)
    Basis function eval.    ....       6.364 sec  ( 19.5% of XC)
    Density eval.           ....      13.498 sec  ( 41.3% of XC)
    XC-Functional eval.     ....       0.319 sec  (  1.0% of XC)
    XC-Potential eval.      ....       8.019 sec  ( 24.6% of XC)
Diagonalization             ....      11.120 sec  (  1.7%)
Density matrix formation    ....       2.126 sec  (  0.3%)
Population analysis         ....       3.465 sec  (  0.5%)
Initial guess               ....       5.546 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.968 sec  (  1.8%)
SOSCF solution              ....      13.530 sec  (  2.1%)
Grid generation             ....      21.912 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1084.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2764.711988632454
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  610
Basis set dimensions             ... 2636
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 ( 24.8 sec)
RI-J gradient            (SHARK) ... done ( 10.4 sec)
COSX-gradient                    ... done (119.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1512 FIXED CARTESIAN COORDINATES
   1   C   :    0.002967227    0.004331311    0.026230197
   2   H   :   -0.015001072    0.003710008    0.014495913
   3   H   :   -0.009216667    0.004078582   -0.018203965
   4   C   :    0.023980673   -0.003694448    0.013367437
   5   H   :    0.007992338    0.011287987   -0.002056508
   6   H   :   -0.010383090    0.011156162   -0.005518620
   7   C   :    0.013552531    0.001221914   -0.033528685
   8   H   :    0.003113868   -0.005763464    0.007633510
   9   H   :    0.002047677   -0.006723287    0.001630963
  10   C   :   -0.038411826    0.015550543   -0.009569405
  11   H   :   -0.011218623    0.004413350   -0.009650531
  12   H   :   -0.003743173   -0.003356001   -0.007002796
  13   O   :    0.046342697   -0.025632440   -0.007165002
  14   H   :   -0.020603852   -0.007207288    0.037212863
  15   O   :    0.003814060    0.013870064   -0.011650550
  16   H   :    0.005763356   -0.008384287   -0.002513365
  17   O   :    0.004715593    0.010001251   -0.016064186
  18   H   :   -0.014051666    0.014950374    0.010867108
  19   H   :    0.001248575   -0.023540633    0.017930265
  20   O   :   -0.016359804    0.022113039   -0.026454973
  21   H   :   -0.005234072   -0.000103403   -0.003139215
  22   H   :    0.018915153   -0.015596225    0.019784476
  23   O   :    0.006588415   -0.021758447   -0.000931739
  24   H   :    0.009178980   -0.011150117   -0.010507993
  25   H   :   -0.013630677    0.033670965    0.014007982
  26   O   :   -0.007741804   -0.006401032    0.001302145
  27   H   :    0.003053220   -0.004964072   -0.004811436
  28   H   :   -0.002322684    0.006336764    0.002234705
  29   O   :    0.020600148    0.010377182    0.004735321
  30   H   :   -0.003376182   -0.000221589   -0.007832191
  31   H   :   -0.019177661   -0.013644986   -0.005143714
  32   O   :   -0.015277371   -0.012161960    0.014435182
  33   H   :    0.013035715   -0.003826398   -0.010212368
  34   H   :    0.003868809    0.013100534   -0.006572852
  35   O   :    0.041082928    0.013598608   -0.044656899
  36   H   :   -0.001244446   -0.005475213    0.016961446
  37   H   :   -0.045093723   -0.027192368    0.029889667
  38   O   :    0.005955655   -0.023366128   -0.028735311
  39   H   :   -0.010142442   -0.012897751    0.017006784
  40   H   :    0.004533909    0.020033688    0.018748512
  41   O   :   -0.037964938    0.013406171   -0.032176345
  42   H   :    0.015130724   -0.022248717    0.019719449
  43   H   :    0.014722611    0.011001300    0.001073833
  44   O   :   -0.002850591    0.000939288    0.007331898
  45   H   :   -0.001392300    0.000131109   -0.001170056
  46   H   :   -0.005349287    0.003442616   -0.002874878
  47   O   :   -0.004939427    0.024027420    0.028320529
  48   H   :   -0.007646454   -0.022082487   -0.020190538
  49   H   :    0.003115500   -0.008640967   -0.003876505
  50   O   :    0.026771913   -0.038984613   -0.028704192
  51   H   :    0.009919140    0.007364525    0.013532487
  52   H   :   -0.026601687    0.031796935    0.013865324
  53   O   :    0.010403296    0.012837260   -0.017193305
  54   H   :   -0.003666145    0.004003718   -0.009075451
  55   H   :   -0.004934495   -0.009619343    0.017450161
  56   O   :    0.003306098    0.000397169    0.002987976
  57   H   :   -0.001447431    0.004699283   -0.002268342
  58   H   :    0.000292993    0.002245203   -0.005249984
  59   O   :   -0.002709559   -0.003852620    0.008035305
  60   H   :   -0.008233668    0.005480818   -0.007242222
  61   H   :    0.010535083   -0.006813858    0.006011783
  62   O   :    0.002497036    0.041270887    0.010326691
  63   H   :   -0.013773811   -0.022875377    0.000140053
  64   H   :    0.010230972   -0.018484198   -0.008966877
  65   O   :   -0.014676062   -0.008598665    0.006158475
  66   H   :    0.001718526    0.003832088   -0.002577037
  67   H   :    0.003237143   -0.002576126   -0.004926002
  68   O   :   -0.037057350    0.008223736    0.032960404
  69   H   :    0.003754319   -0.013325738    0.001703902
  70   H   :    0.045960063   -0.015081839   -0.028764480
  71   O   :   -0.006329504    0.000869507    0.010213399
  72   H   :   -0.002758376   -0.001289187   -0.019415246
  73   H   :    0.003982304    0.002318949    0.008037006
  74   O   :   -0.042266229   -0.005587023   -0.005593710
  75   H   :    0.020522136   -0.002582010   -0.006468410
  76   H   :    0.004198874    0.006700473    0.003088316
  77   O   :   -0.024584146    0.001321110   -0.001649533
  78   H   :    0.010739737    0.011072713   -0.001363352
  79   H   :    0.016491637   -0.007912746    0.003154372
  80   O   :   -0.003535903   -0.001434176    0.017539352
  81   H   :    0.003993565    0.027880210    0.003397789
  82   H   :    0.010593799   -0.019867917   -0.022199234
  83   O   :    0.016030890    0.022250728    0.043576188
  84   H   :    0.001036661    0.005916391   -0.018444626
  85   H   :   -0.019403250   -0.033387567   -0.021949607
  86   O   :    0.004913566   -0.008117354    0.005772598
  87   H   :    0.002985256    0.003537114   -0.007903937
  88   H   :   -0.004826013    0.009727584    0.007529993
  89   O   :    0.012823276   -0.019297624   -0.008989095
  90   H   :   -0.014139905    0.007836921   -0.003310583
  91   H   :   -0.007090733    0.019079615    0.021555025
  92   O   :   -0.000122948   -0.007185144    0.003528619
  93   H   :    0.010584944    0.010103873    0.005314604
  94   H   :   -0.003134908    0.002962831    0.001364085
  95   O   :   -0.005397669    0.012872169   -0.006735799
  96   H   :    0.001978970   -0.008331225    0.000093723
  97   H   :    0.000901268    0.003522496    0.008191231
  98   O   :   -0.027558925   -0.023764572   -0.000121609
  99   H   :    0.037307492    0.024026670   -0.003683392
 100   H   :   -0.002998732    0.004961738   -0.011747306
 101   O   :    0.006794528   -0.003291127   -0.010593987
 102   H   :    0.009175277   -0.013300259    0.005309959
 103   H   :   -0.006227661    0.008881222    0.004775160
 104   O   :   -0.011639000    0.003744107   -0.010134998
 105   H   :    0.002404008    0.000652609    0.001359745
 106   H   :   -0.005472454   -0.002259609    0.006574641
 107   Q   :   -0.247947142   -0.080445799    0.070804975
 108   Q   :    0.054145761    0.272441490   -0.105881933
 109   Q   :    0.198512234   -0.187637625    0.039564394
 110   Q   :   -0.074648046   -0.256318207   -0.161668598
 111   Q   :    0.014349884   -0.018110792    0.306523735
 112   Q   :    0.060340322    0.264097392   -0.143145055
 113   Q   :    0.022512046   -0.281013335   -0.090197960
 114   Q   :   -0.048018730    0.210729231   -0.170263753
 115   Q   :    0.038853179    0.068315285    0.259918841
 116   Q   :   -0.095199540    0.216024601    0.113912063
 117   Q   :   -0.037750117   -0.072896172   -0.263135448
 118   Q   :    0.129607393   -0.142899410    0.144998278
 119   Q   :   -0.115592259   -0.052785860   -0.247364510
 120   Q   :    0.178242835   -0.183619477    0.145938539
 121   Q   :   -0.043977679    0.243952911    0.105554818
 122   Q   :   -0.066304541   -0.048607636    0.238853606
 123   Q   :   -0.141020259    0.108920374   -0.211232818
 124   Q   :    0.204121152   -0.054310881   -0.032969119
 125   Q   :   -0.140315714    0.112865268    0.197633063
 126   Q   :   -0.018354914    0.011149804   -0.231011395
 127   Q   :    0.158981775   -0.121617840    0.034411826
 128   Q   :    0.166615662    0.244358678    0.041022830
 129   Q   :   -0.282377013    0.005188388    0.122523285
 130   Q   :    0.117929100   -0.249127995   -0.165635288
 131   Q   :   -0.052477123    0.295291255   -0.015151689
 132   Q   :   -0.220886878   -0.165318355   -0.015560910
 133   Q   :    0.277562688   -0.116156663    0.033674323
 134   Q   :    0.191547875    0.051658745    0.186207227
 135   Q   :   -0.168943357    0.171988606   -0.098154560
 136   Q   :   -0.023843758   -0.228239841   -0.071614893
 137   Q   :    0.129540617   -0.051062441   -0.247599865
 138   Q   :   -0.162782809   -0.189576742    0.143015828
 139   Q   :    0.030057876    0.241367029    0.105949200
 140   Q   :   -0.074590198    0.247742414    0.112015349
 141   Q   :   -0.010189183   -0.043095932   -0.276200790
 142   Q   :    0.081380298   -0.210078744    0.161520577
 143   Q   :    0.139731439   -0.148155663    0.156437388
 144   Q   :    0.070321292    0.101862179   -0.250513024
 145   Q   :   -0.201731233    0.046632540    0.097194008
 146   Q   :    0.162899412    0.217004665    0.127763016
 147   Q   :   -0.125372368   -0.011896961   -0.224736244
 148   Q   :   -0.041488085   -0.210928513    0.110058179
 149   Q   :   -0.247413472   -0.026814798   -0.090616811
 150   Q   :    0.225726678   -0.108903277   -0.105389534
 151   Q   :    0.025019880    0.134460620    0.197609448
 152   Q   :   -0.073345196   -0.008199579   -0.264021477
 153   Q   :    0.103577933   -0.144324873    0.139234748
 154   Q   :   -0.031754779    0.162653484    0.105614227
 155   Q   :    0.153180923   -0.218311481    0.034793694
 156   Q   :   -0.017944246    0.229774036    0.144258719
 157   Q   :   -0.130141147   -0.013295351   -0.174354004
 158   Q   :   -0.187793932   -0.017171589    0.203605021
 159   Q   :    0.218014005    0.173370789    0.012226020
 160   Q   :   -0.031278287   -0.160921396   -0.220592418
 161   Q   :    0.286566021   -0.046196155   -0.069200425
 162   Q   :   -0.069849616    0.203161055    0.185553190
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 442   Q   :   -0.173687464    0.136325872    0.137626480
 443   Q   :    0.051549855    0.267630594   -0.034186920
 444   Q   :   -0.256415494   -0.104476325    0.019283520
 445   Q   :    0.205319593   -0.168845040    0.016232857
 446   Q   :    0.130771901   -0.090211939   -0.243067716
 447   Q   :    0.053627626   -0.078090983    0.246358851
 448   Q   :   -0.182089434    0.168512960   -0.014736170
 449   Q   :   -0.278713281   -0.079372222    0.192805479
 450   Q   :    0.145488580   -0.232799774   -0.097987135
 451   Q   :    0.134988222    0.320400537   -0.084185222
 452   Q   :    0.256046274   -0.107683506    0.066270768
 453   Q   :   -0.086875612    0.160882777   -0.235502170
 454   Q   :   -0.167830101   -0.060127588    0.164388277
 455   Q   :   -0.199525916    0.058318530   -0.185310772
 456   Q   :    0.214555300   -0.196053914   -0.053413171
 457   Q   :   -0.009561376    0.137293826    0.232306928
 458   Q   :    0.255321361   -0.117220733   -0.001889491
 459   Q   :   -0.061790164    0.260955371   -0.005945812
 460   Q   :   -0.210693580   -0.142077638    0.010294880
 461   Q   :   -0.017325052   -0.276874728   -0.022587336
 462   Q   :   -0.110191649    0.173302099   -0.170302174
 463   Q   :    0.125850919    0.100826266    0.200061396
 464   Q   :    0.089329088   -0.152047507   -0.214087476
 465   Q   :    0.039156094    0.248761665    0.041932194
 466   Q   :   -0.130607709   -0.103735831    0.174870622
 467   Q   :    0.008082471   -0.043550373    0.282545297
 468   Q   :    0.109483328    0.228724508   -0.130523478
 469   Q   :   -0.131788063   -0.195754852   -0.154594998
 470   Q   :   -0.153314688   -0.207865377    0.076565684
 471   Q   :    0.276258343    0.038390623   -0.001011912
 472   Q   :   -0.112325427    0.181636584   -0.077903690
 473   Q   :   -0.256525400    0.041349463   -0.057600199
 474   Q   :    0.132883334    0.037369136    0.215744502
 475   Q   :    0.125072516   -0.064053968   -0.172528418
 476   Q   :    0.034294819   -0.206162008   -0.186094147
 477   Q   :    0.125790551    0.288827246   -0.032942758
 478   Q   :   -0.159164451   -0.080640894    0.217926527
 479   Q   :    0.086522494    0.019826712    0.256068696
 480   Q   :    0.057569332   -0.188635637   -0.187390919
 481   Q   :   -0.148836732    0.170091195   -0.073070285
 482   Q   :   -0.254061244   -0.047350181   -0.001201039
 483   Q   :    0.181061075   -0.001316347    0.206282942
 484   Q   :    0.079887175    0.044660162   -0.190071401
 485   Q   :    0.179744833   -0.105998953   -0.147829120
 486   Q   :   -0.186056054    0.143286901   -0.067250702
 487   Q   :    0.007715703   -0.036800330    0.213054858
 488   Q   :   -0.005788180   -0.268902704    0.005294880
 489   Q   :    0.060010094    0.163416464    0.200392684
 490   Q   :   -0.053799912    0.090780867   -0.209444526
 491   Q   :    0.075365622    0.275086571    0.002283823
 492   Q   :   -0.270226421   -0.086927475   -0.008166644
 493   Q   :    0.202322025   -0.189324016    0.013807724
 494   Q   :   -0.181927002   -0.095753110    0.174959785
 495   Q   :    0.124315180   -0.146958022   -0.191343210
 496   Q   :    0.054583846    0.253852994    0.028653594
 497   Q   :    0.068942400   -0.176617825    0.205472880
 498   Q   :   -0.254131191    0.158445637    0.029790760
 499   Q   :    0.183602953    0.013853059   -0.245007396
 500   Q   :   -0.219441552   -0.217541915    0.117816798
 501   Q   :    0.020986082    0.002302134   -0.300746178
 502   Q   :    0.189384217    0.203733487    0.177206022
 503   Q   :   -0.176129765   -0.058822120   -0.167999040
 504   Q   :    0.220634133    0.017624039   -0.011424042
 505   Q   :   -0.037009179    0.033441111    0.170607681
 506   Q   :   -0.154248374   -0.118420958    0.201189363
 507   Q   :    0.212581178    0.167607746    0.062254398
 508   Q   :   -0.062698797   -0.046480774   -0.255550511
 509   Q   :    0.223650355   -0.061661408    0.146434336
 510   Q   :   -0.301244695   -0.045497651    0.103267772
 511   Q   :    0.062716219    0.105137231   -0.266027439
 512   Q   :   -0.064236925    0.259101994    0.085851153
 513   Q   :    0.156821784   -0.058860740   -0.217024961
 514   Q   :   -0.088319769   -0.187121763    0.139394840
 515   Q   :   -0.025891764    0.107337971    0.260307333
 516   Q   :    0.280970302   -0.077765320   -0.123384411
 517   Q   :   -0.244926955   -0.042860242   -0.140609750
 518   Q   :    0.080039135    0.138010149    0.238992171
 519   Q   :    0.200775378   -0.145801428   -0.181662771
 520   Q   :   -0.268551252    0.009914418   -0.059706610
 521   Q   :   -0.202121578    0.012855828    0.156483482
 522   Q   :    0.202097473   -0.167583352    0.030859774
 523   Q   :   -0.003573063    0.143585277   -0.190144161
 524   Q   :    0.007440286    0.173527943   -0.227737181
 525   Q   :    0.231892246   -0.191385599    0.017562199
 526   Q   :   -0.240802918    0.018052034    0.220213057
 527   Q   :    0.193126552   -0.068757613   -0.122575203
 528   Q   :   -0.007681889    0.061856124    0.234817386
 529   Q   :   -0.185829883    0.005437381   -0.106309400
 530   Q   :    0.227847186    0.106222758   -0.040254083
 531   Q   :   -0.101687796   -0.098992527    0.302813521
 532   Q   :   -0.123408216    0.002779185   -0.255840827
 533   Q   :   -0.180357660   -0.208835626   -0.051626667
 534   Q   :    0.013830076    0.249810023   -0.144474473
 535   Q   :    0.158946186   -0.044528522    0.195122830
 536   Q   :   -0.094007589   -0.220403403   -0.113994783
 537   Q   :    0.087748006    0.218386665   -0.136076283
 538   Q   :    0.023129210   -0.002558529    0.235886957
 539   Q   :    0.209941418   -0.181613846   -0.030466308
 540   Q   :   -0.225741360    0.021664639   -0.175127739
 541   Q   :    0.019018705    0.161458937    0.207459672
 542   Q   :    0.069195289    0.303503258   -0.019400346
 543   Q   :    0.108661141   -0.197608178   -0.170709290
 544   Q   :   -0.174170529   -0.104955424    0.199593572
 545   Q   :    0.247949368    0.043819210   -0.078593327
 546   Q   :   -0.114552249    0.193815867    0.183394759
 547   Q   :   -0.135592480   -0.233587199   -0.095000139
 548   Q   :   -0.129406716    0.174414460   -0.131921970
 549   Q   :   -0.085894739   -0.187305307    0.188607614
 550   Q   :    0.219962347    0.005167797   -0.052942884
 551   Q   :   -0.234851041    0.008577050   -0.136901631
 552   Q   :    0.047997320    0.085364490    0.295059235
 553   Q   :    0.185774223   -0.089891034   -0.147986382
 554   Q   :   -0.013988265    0.118423706    0.236244233
 555   Q   :   -0.023083047    0.092468918   -0.237435740
 556   Q   :    0.036324704   -0.204691623    0.009028563
 557   Q   :   -0.043865125    0.111588188    0.286060429
 558   Q   :    0.000119553    0.166404897   -0.232022709
 559   Q   :    0.044828438   -0.269299651   -0.054289709
 560   Q   :   -0.108578988    0.198113490    0.070542876
 561   Q   :    0.204284421   -0.038771001   -0.141812515
 562   Q   :   -0.096979497   -0.152877763    0.065114050
 563   Q   :    0.264567851    0.103650574    0.048964827
 564   Q   :   -0.154744614   -0.121722549    0.175618848
 565   Q   :   -0.105257659    0.025505680   -0.223654134
 566   Q   :    0.224143299    0.160510680    0.062992281
 567   Q   :   -0.251905033    0.072683701   -0.135966069
 568   Q   :    0.034412433   -0.236485719    0.085267303
 569   Q   :   -0.159085490    0.008358262    0.239271210
 570   Q   :    0.323286176    0.075190583    0.035959771
 571   Q   :   -0.165957162   -0.080457918   -0.281175411
 572   Q   :   -0.275833587    0.040950207   -0.000371793
 573   Q   :    0.157088760   -0.247220711    0.032665492
 574   Q   :    0.121366349    0.206807038   -0.018013388
 575   Q   :    0.044791938   -0.148498960   -0.273447104
 576   Q   :   -0.018977447   -0.142611769    0.251341375
 577   Q   :   -0.018001455    0.294269025    0.022217301
 578   Q   :   -0.268887897    0.094095774   -0.116399794
 579   Q   :   -0.007908948   -0.181168126    0.242710366
 580   Q   :    0.283134362    0.079917376   -0.120865293
 581   Q   :    0.261010649   -0.040881477    0.043232779
 582   Q   :   -0.186562730    0.096579901    0.184853559
 583   Q   :   -0.074696264   -0.050960051   -0.224178216
 584   Q   :    0.060233381    0.126515461    0.244995534
 585   Q   :   -0.093297319    0.138955773   -0.246692888
 586   Q   :    0.029933173   -0.267946263   -0.001304981
 587   Q   :   -0.195403227    0.201981638   -0.037543392
 588   Q   :    0.190347388   -0.014174570    0.163590827
 589   Q   :   -0.006765996   -0.183616607   -0.140368799
 590   Q   :   -0.237285289   -0.098432483    0.032282458
 591   Q   :    0.211418791   -0.055275087    0.189527171
 592   Q   :    0.028613374    0.150638414   -0.215475985
 593   Q   :    0.199306799    0.127491302    0.160065634
 594   Q   :   -0.153943716    0.148524869   -0.221348472
 595   Q   :   -0.050240424   -0.277804277    0.047544058
 596   Q   :    0.061948687    0.219071395   -0.163088301
 597   Q   :   -0.209439485   -0.084791087    0.096587017
 598   Q   :    0.160872912   -0.137729484    0.072946883
 599   Q   :   -0.122512574   -0.211949376    0.114960191
 600   Q   :    0.016057870    0.250488324    0.033829480
 601   Q   :    0.093284517   -0.042398909   -0.151212916
 602   Q   :    0.115375133    0.146523216    0.220440781
 603   Q   :    0.087052819   -0.015216385   -0.298345566
 604   Q   :   -0.196418632   -0.129326389    0.069067958
 605   Q   :   -0.022003289    0.050267987   -0.270649836
 606   Q   :    0.209264969   -0.206283909    0.099131752
 607   Q   :   -0.186202877    0.155205694    0.175434623
 608   Q   :    0.083076967    0.066233627    0.277158867
 609   Q   :    0.092519786    0.123080515   -0.235112008
 610   Q   :   -0.179286774   -0.193121069   -0.039974168

Difference to translation invariance:
           :   -0.0000077532   -0.0001094632    0.0000434514

Difference to rotation invariance:
           :    0.0008110980    0.0046418577    0.0035193223

Norm of the cartesian gradient     ...    6.2094299994
RMS gradient                       ...    0.1451530583
MAX gradient                       ...    0.4029442548

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

Total SCF gradient time            ...      192.746 sec

One electron gradient       ....      24.752 sec  ( 12.8%)
RI-J Coulomb gradient       ....      10.415 sec  (  5.4%)
COSX gradient               ....     119.185 sec  ( 61.8%)
XC gradient                 ....      15.931 sec  (  8.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 794.9 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                                         ... final014.orca.gbw
Electron density                                ... final014.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.937076, 20.819314 22.808595)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.68622       1.64910      -0.38844
Nuclear contribution   :     12.39247       8.68475       3.57784
                        -----------------------------------------
Total Dipole Moment    :     11.70625      10.33386       3.18940
                        -----------------------------------------
Magnitude (a.u.)       :     15.93729
Magnitude (Debye)      :     40.50937



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002046     0.001268     0.001045 
Rotational constants in MHz :    61.346830    38.023013    31.320624 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -14.921173     1.234808     5.461776 
x,y,z [Debye]:   -37.926608     3.138632    13.882730 

 

Timings for individual modules:

Sum of individual times         ...      862.259 sec (=  14.371 min)
GTO integral calculation        ...       12.916 sec (=   0.215 min)   1.5 %
SCF iterations                  ...      651.922 sec (=  10.865 min)  75.6 %
SCF Gradient evaluation         ...      197.421 sec (=   3.290 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 30 seconds 65 msec
