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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final031.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.69  12.8  10.02  #1
| 28>   H  10.28  13.11  9.05  #2
| 29>   H  11.7  13.22  10.19  #3
| 30>   C  10.99  11.28  10.1  #4
| 31>   H  10.12  10.63  10.12  #5
| 32>   H  11.49  10.87  9.25  #6
| 33>   C  11.87  10.92  11.37  #7
| 34>   H  11.53  11.43  12.25  #8
| 35>   H  12.89  11.29  11.3  #9
| 36>   C  12.03  9.41  11.75  #10
| 37>   H  11.04  8.98  11.66  #11
| 38>   H  12.26  9.25  12.78  #12
| 39>   O  12.91  8.61  10.89  #13
| 40>   H  12.73  8.91  9.94  #14
| 41>   O  9.72  13.17  10.97  #15
| 42>   H  8.91  12.87  10.57  #16
| 43>   O  11.25  8.43  14.99  #17
| 44>   H  11.29  8.87  15.85  #18
| 45>   H  12.01  7.84  14.86  #19
| 46>   O  8.01  10.88  13.06  #20
| 47>   H  8.33  10.11  13.55  #21
| 48>   H  8.6  11.6  13.22  #22
| 49>   O  6.88  13.14  9.77  #23
| 50>   H  6.93  14  9.27  #24
| 51>   H  6.11  13.1  10.33  #25
| 52>   O  12.69  9.08  7.89  #26
| 53>   H  11.84  9.48  7.97  #27
| 54>   H  13.31  9.79  8.03  #28
| 55>   O  14.05  11.91  8.27  #29
| 56>   H  15  11.64  8.45  #30
| 57>   H  13.89  12.59  8.96  #31
| 58>   O  9.86  13.26  13.89  #32
| 59>   H  9.97  13.72  13.04  #33
| 60>   H  9.5  13.97  14.46  #34
| 61>   O  10.29  13.14  7.06  #35
| 62>   H  9.56  13.25  6.36  #36
| 63>   H  11.07  12.89  6.58  #37
| 64>   O  6.67  10.76  8.79  #38
| 65>   H  6.89  11.62  9.14  #39
| 66>   H  6.88  10.13  9.47  #40
| 67>   O  15.39  12.06  12.87  #41
| 68>   H  15.7  11.25  12.38  #42
| 69>   H  15.19  12.77  12.22  #43
| 70>   O  7.1  15.48  8.27  #44
| 71>   H  6.51  16.18  7.94  #45
| 72>   H  7.44  15  7.52  #46
| 73>   O  16.85  11.18  8.73  #47
| 74>   H  17.13  12.02  9.05  #48
| 75>   H  17.01  10.62  9.5  #49
| 76>   O  12.7  12.23  5.95  #50
| 77>   H  12.84  13.15  5.75  #51
| 78>   H  13.15  12.15  6.77  #52
| 79>   O  11.05  7.09  7.46  #53
| 80>   H  11.82  7.68  7.5  #54
| 81>   H  10.82  7.19  6.52  #55
| 82>   O  15.24  7.21  11.84  #56
| 83>   H  15.31  7.13  12.8  #57
| 84>   H  14.39  7.63  11.72  #58
| 85>   O  11.42  12.35  15.99  #59
| 86>   H  10.83  12.42  15.21  #60
| 87>   H  11.25  13.07  16.64  #61
| 88>   O  7.1  8.95  11.11  #62
| 89>   H  7.58  8.19  11.41  #63
| 90>   H  7.36  9.6  11.78  #64
| 91>   O  9.48  10.32  7.46  #65
| 92>   H  8.64  9.96  7.77  #66
| 93>   H  9.39  11.31  7.38  #67
| 94>   O  11.04  9.8  17.47  #68
| 95>   H  10.07  9.46  17.41  #69
| 96>   H  11.09  10.65  16.96  #70
| 97>   O  9.35  15.39  15.78  #71
| 98>   H  8.87  15.99  15.19  #72
| 99>   H  8.66  15.01  16.31  #73
|100>   O  8.16  15.66  11.68  #74
|101>   H  8.55  14.88  11.27  #75
|102>   H  7.29  15.42  11.89  #76
|103>   O  8.72  8.52  14.02  #77
|104>   H  8.3  7.68  14.06  #78
|105>   H  9.6  8.43  14.36  #79
|106>   O  12.75  6.31  14.22  #80
|107>   H  12.02  5.85  14.71  #81
|108>   H  12.57  6.12  13.28  #82
|109>   O  14.1  13.8  10.47  #83
|110>   H  14.89  14.3  10.67  #84
|111>   H  13.58  14.01  11.23  #85
|112>   O  5.45  11.74  11.76  #86
|113>   H  5.2  10.97  11.22  #87
|114>   H  6.22  11.36  12.23  #88
|115>   O  11.66  15.38  7.77  #89
|116>   H  11.4  15.78  8.6  #90
|117>   H  11.1  14.59  7.61  #91
|118>   Q  0.6645  3.25$  16.7$  5.12$
|119>   Q  0.6645  4.64$  16.78$  5.8$
|120>   Q  -1.3290  4.09$  16.6$  5.15$
|121>   Q  0.6645  4.31$  8.16$  12.43$
|122>   Q  0.6645  4.1$  8.11$  14.01$
|123>   Q  -1.3290  4.19$  7.8$  13.23$
|124>   Q  0.6645  14.99$  12.23$  16.94$
|125>   Q  0.6645  15.69$  12.42$  18.38$
|126>   Q  -1.3290  15.62$  12.22$  17.54$
|127>   Q  0.6645  13.88$  16.47$  15.43$
|128>   Q  0.6645  12.56$  16.94$  16.23$
|129>   Q  -1.3290  13.33$  17.01$  15.81$
|130>   Q  0.6645  18.69$  10.05$  15.77$
|131>   Q  0.6645  17.59$  9.57$  16.88$
|132>   Q  -1.3290  18.36$  9.68$  16.51$
|133>   Q  0.6645  13.06$  13.41$  3.57$
|134>   Q  0.6645  12.9$  12.93$  2.12$
|135>   Q  -1.3290  12.64$  13.15$  2.89$
|136>   Q  0.6645  20.46$  11.45$  18.27$
|137>   Q  0.6645  19.35$  10.39$  17.91$
|138>   Q  -1.3290  20.07$  10.69$  18.27$
|139>   Q  0.6645  19.01$  15.66$  16.23$
|140>   Q  0.6645  17.94$  16.53$  15.64$
|141>   Q  -1.3290  18.56$  16.36$  16.15$
|142>   Q  0.6645  4.84$  12.27$  13.32$
|143>   Q  0.6645  4.92$  12.6$  14.97$
|144>   Q  -1.3290  4.6$  12.54$  14.14$
|145>   Q  0.6645  11.59$  17.32$  11.54$
|146>   Q  0.6645  10.94$  17.51$  12.92$
|147>   Q  -1.3290  11.58$  17.46$  12.4$
|148>   Q  0.6645  9.58$  3.66$  13.37$
|149>   Q  0.6645  8.82$  4.95$  13.96$
|150>   Q  -1.3290  9.44$  4.5$  13.53$
|151>   Q  0.6645  7.76$  13.72$  1.91$
|152>   Q  0.6645  8.72$  12.55$  1.69$
|153>   Q  -1.3290  8.14$  13.12$  1.46$
|154>   Q  0.6645  21.85$  8.1$  12.27$
|155>   Q  0.6645  20.71$  7.09$  12.35$
|156>   Q  -1.3290  21.08$  7.77$  12.08$
|157>   Q  0.6645  17.99$  3.26$  4.51$
|158>   Q  0.6645  18.61$  3.89$  5.85$
|159>   Q  -1.3290  18.61$  3.51$  5.06$
|160>   Q  0.6645  9.85$  9.97$  5.77$
|161>   Q  0.6645  10.36$  8.97$  4.82$
|162>   Q  -1.3290  10.12$  9.74$  5.04$
|163>   Q  0.6645  13.4$  8.81$  20.18$
|164>   Q  0.6645  14.72$  8.65$  19.23$
|165>   Q  -1.3290  14.25$  8.74$  19.95$
|166>   Q  0.6645  2.86$  6.42$  13.29$
|167>   Q  0.6645  1.78$  5.71$  14.17$
|168>   Q  -1.3290  2.19$  5.92$  13.46$
|169>   Q  0.6645  13.15$  19.71$  10.9$
|170>   Q  0.6645  13.06$  18.66$  11.96$
|171>   Q  -1.3290  13.48$  19.12$  11.41$
|172>   Q  0.6645  19.89$  10.78$  10.68$
|173>   Q  0.6645  20.35$  11.98$  9.95$
|174>   Q  -1.3290  19.89$  11.56$  10.5$
|175>   Q  0.6645  7.22$  2.99$  14.29$
|176>   Q  0.6645  6.75$  3.7$  15.64$
|177>   Q  -1.3290  7.09$  3.07$  15.14$
|178>   Q  0.6645  14.91$  3.91$  14.9$
|179>   Q  0.6645  14.02$  3.82$  13.57$
|180>   Q  -1.3290  14.61$  3.57$  14.16$
|181>   Q  0.6645  11.83$  3.76$  11.93$
|182>   Q  0.6645  10.67$  4.71$  11.91$
|183>   Q  -1.3290  11.39$  4.41$  11.64$
|184>   Q  0.6645  5.58$  11.75$  17.21$
|185>   Q  0.6645  4.19$  12.43$  17.35$
|186>   Q  -1.3290  4.96$  12.26$  17$
|187>   Q  0.6645  13.25$  3.03$  19.97$
|188>   Q  0.6645  12.12$  3.85$  19.35$
|189>   Q  -1.3290  12.52$  3.13$  19.59$
|190>   Q  0.6645  6.95$  8.15$  3.93$
|191>   Q  0.6645  7.01$  7.54$  5.19$
|192>   Q  -1.3290  7.25$  7.58$  4.41$
|193>   Q  0.6645  8.69$  7.71$  9.84$
|194>   Q  0.6645  9.62$  7.85$  8.57$
|195>   Q  -1.3290  8.91$  7.98$  9.06$
|196>   Q  0.6645  14.82$  18.01$  10.24$
|197>   Q  0.6645  15.81$  18.29$  9.13$
|198>   Q  -1.3290  15.36$  17.81$  9.65$
|199>   Q  0.6645  11.31$  1.39$  6.87$
|200>   Q  0.6645  11.69$  0.77$  8.21$
|201>   Q  -1.3290  11.79$  1.26$  7.52$
|202>   Q  0.6645  9.4$  6.98$  4.81$
|203>   Q  0.6645  10.75$  6.23$  4.22$
|204>   Q  -1.3290  10.28$  6.82$  4.69$
|205>   Q  0.6645  1.43$  14.92$  7.58$
|206>   Q  0.6645  1.79$  15.95$  8.62$
|207>   Q  -1.3290  1.7$  15.19$  8.35$
|208>   Q  0.6645  -0.31$  7.03$  9.82$
|209>   Q  0.6645  -0.18$  6.7$  8.35$
|210>   Q  -1.3290  0.11$  6.89$  9.13$
|211>   Q  0.6645  14.84$  10.9$  5.58$
|212>   Q  0.6645  15.79$  9.78$  5.99$
|213>   Q  -1.3290  15.59$  10.53$  5.72$
|214>   Q  0.6645  9.6$  1.64$  5.34$
|215>   Q  0.6645  10.7$  2.71$  5.37$
|216>   Q  -1.3290  10.35$  1.96$  5.2$
|217>   Q  0.6645  13.25$  6.8$  4.45$
|218>   Q  0.6645  14.73$  6.9$  4.59$
|219>   Q  -1.3290  13.94$  7.17$  4.66$
|220>   Q  0.6645  10.48$  18.47$  18.19$
|221>   Q  0.6645  10.21$  19.6$  19.28$
|222>   Q  -1.3290  10.11$  19.15$  18.54$
|223>   Q  0.6645  11.23$  5.28$  17$
|224>   Q  0.6645  10.84$  4.07$  16$
|225>   Q  -1.3290  11.36$  4.64$  16.4$
|226>   Q  0.6645  5.38$  18.34$  4.51$
|227>   Q  0.6645  6.83$  18.87$  4.79$
|228>   Q  -1.3290  6.02$  18.75$  4.95$
|229>   Q  0.6645  13.87$  4.67$  7.78$
|230>   Q  0.6645  14.2$  3.46$  6.77$
|231>   Q  -1.3290  14.34$  4.17$  7.22$
|232>   Q  0.6645  12.58$  10.31$  5$
|233>   Q  0.6645  13.41$  8.98$  4.65$
|234>   Q  -1.3290  13.13$  9.8$  4.6$
|235>   Q  0.6645  17.7$  19.99$  7.73$
|236>   Q  0.6645  16.18$  20.15$  7.49$
|237>   Q  -1.3290  16.88$  19.78$  7.82$
|238>   Q  0.6645  8.62$  16.86$  13.05$
|239>   Q  0.6645  8.35$  18.06$  14.09$
|240>   Q  -1.3290  8.81$  17.48$  13.64$
|241>   Q  0.6645  10.82$  20.64$  13.09$
|242>   Q  0.6645  9.58$  19.59$  12.81$
|243>   Q  -1.3290  10.24$  20.14$  12.63$
|244>   Q  0.6645  11.43$  9.4$  19.19$
|245>   Q  0.6645  11.09$  9.01$  20.7$
|246>   Q  -1.3290  11.41$  8.91$  19.92$
|247>   Q  0.6645  9.91$  19.1$  5.02$
|248>   Q  0.6645  9.25$  20.3$  5.8$
|249>   Q  -1.3290  9.73$  19.62$  5.7$
|250>   Q  0.6645  3.99$  9.51$  5.13$
|251>   Q  0.6645  3.7$  9.15$  6.65$
|252>   Q  -1.3290  3.53$  9.21$  5.8$
|253>   Q  0.6645  12.29$  19.03$  14.26$
|254>   Q  0.6645  12.58$  19.99$  15.35$
|255>   Q  -1.3290  12.23$  19.77$  14.63$
|256>   Q  0.6645  6.4$  3.64$  12.38$
|257>   Q  0.6645  7.44$  2.76$  11.66$
|258>   Q  -1.3290  6.95$  3.01$  12.32$
|259>   Q  0.6645  15.07$  14.04$  4.99$
|260>   Q  0.6645  14.12$  15.29$  5.12$
|261>   Q  -1.3290  14.37$  14.5$  4.83$
|262>   Q  0.6645  6.22$  10.11$  4.97$
|263>   Q  0.6645  6.57$  10.22$  3.48$
|264>   Q  -1.3290  6.26$  9.83$  4.19$
|265>   Q  0.6645  19.6$  16.09$  12.8$
|266>   Q  0.6645  18.29$  15.68$  13.27$
|267>   Q  -1.3290  19.06$  15.54$  13.06$
|268>   Q  0.6645  17.19$  15.52$  3.25$
|269>   Q  0.6645  17.16$  14.08$  3.87$
|270>   Q  -1.3290  17.5$  14.77$  3.5$
|271>   Q  0.6645  19.12$  13.23$  15.36$
|272>   Q  0.6645  19.67$  14.23$  14.4$
|273>   Q  -1.3290  19.71$  13.68$  15.03$
|274>   Q  0.6645  19.59$  9.53$  8.49$
|275>   Q  0.6645  20.21$  9.48$  7.13$
|276>   Q  -1.3290  19.94$  9.87$  7.8$
|277>   Q  0.6645  5.66$  18.25$  6.9$
|278>   Q  0.6645  5.41$  18$  8.42$
|279>   Q  -1.3290  5.47$  17.82$  7.61$
|280>   Q  0.6645  17.74$  3.67$  12.6$
|281>   Q  0.6645  16.5$  3.45$  13.5$
|282>   Q  -1.3290  17.32$  3.44$  13.29$
|283>   Q  0.6645  7.94$  5.27$  17.93$
|284>   Q  0.6645  7.15$  6.62$  17.5$
|285>   Q  -1.3290  7.62$  5.9$  17.42$
|286>   Q  0.6645  14.94$  1.69$  14.97$
|287>   Q  0.6645  13.97$  1.14$  16.04$
|288>   Q  -1.3290  14.71$  1.27$  15.67$
|289>   Q  0.6645  16.31$  9.17$  11.56$
|290>   Q  0.6645  17.46$  10$  12.14$
|291>   Q  -1.3290  16.77$  9.88$  11.68$
|292>   Q  0.6645  14.89$  10.73$  22.29$
|293>   Q  0.6645  14.85$  10.26$  20.83$
|294>   Q  -1.3290  15.08$  10.76$  21.46$
|295>   Q  0.6645  15.49$  3.13$  10.76$
|296>   Q  0.6645  15.86$  2.24$  9.47$
|297>   Q  -1.3290  15.96$  2.6$  10.24$
|298>   Q  0.6645  3.92$  14.27$  7.19$
|299>   Q  0.6645  3.28$  12.82$  6.82$
|300>   Q  -1.3290  3.86$  13.5$  6.83$
|301>   Q  0.6645  11.47$  4.34$  7.5$
|302>   Q  0.6645  10.78$  5.11$  6.38$
|303>   Q  -1.3290  10.98$  4.42$  6.82$
|304>   Q  0.6645  15.57$  6.21$  15.31$
|305>   Q  0.6645  16.72$  6.99$  14.55$
|306>   Q  -1.3290  15.93$  6.85$  14.84$
|307>   Q  0.6645  7.85$  14.26$  5.46$
|308>   Q  0.6645  7.05$  12.98$  5.83$
|309>   Q  -1.3290  7.57$  13.66$  5.99$
|310>   Q  0.6645  1.19$  11.71$  6.12$
|311>   Q  0.6645  1.43$  11.13$  7.55$
|312>   Q  -1.3290  1.23$  11.72$  6.97$
|313>   Q  0.6645  14.45$  3.03$  3.26$
|314>   Q  0.6645  13.19$  2.97$  2.56$
|315>   Q  -1.3290  13.66$  3.12$  3.23$
|316>   Q  0.6645  3.25$  9.86$  11.14$
|317>   Q  0.6645  4.13$  9.19$  9.94$
|318>   Q  -1.3290  3.94$  9.47$  10.76$
|319>   Q  0.6645  9.56$  19.79$  16.82$
|320>   Q  0.6645  10.09$  20.22$  15.4$
|321>   Q  -1.3290  9.53$  20.1$  16.01$
|322>   Q  0.6645  4.06$  4.51$  16.26$
|323>   Q  0.6645  4.96$  5.48$  16.97$
|324>   Q  -1.3290  4.8$  4.8$  16.53$
|325>   Q  0.6645  16.27$  16.06$  12.31$
|326>   Q  0.6645  16.09$  16.14$  10.82$
|327>   Q  -1.3290  16.11$  15.76$  11.56$
|328>   Q  0.6645  15.3$  9.69$  17.38$
|329>   Q  0.6645  15.55$  8.31$  16.87$
|330>   Q  -1.3290  15.63$  8.93$  17.41$
|331>   Q  0.6645  4.51$  7.42$  17.86$
|332>   Q  0.6645  5.55$  6.67$  18.77$
|333>   Q  -1.3290  5.29$  7.2$  18.18$
|334>   Q  0.6645  11.68$  16.37$  3.89$
|335>   Q  0.6645  10.41$  15.77$  3.2$
|336>   Q  -1.3290  10.87$  16.35$  3.61$
|337>   Q  0.6645  8.15$  12.05$  20.87$
|338>   Q  0.6645  9.66$  11.88$  20.64$
|339>   Q  -1.3290  8.85$  11.67$  20.55$
|340>   Q  0.6645  6.53$  5.77$  4.56$
|341>   Q  0.6645  5.25$  5.49$  5.26$
|342>   Q  -1.3290  5.96$  5.29$  4.9$
|343>   Q  0.6645  12.16$  13.03$  21.12$
|344>   Q  0.6645  12.18$  12.13$  19.98$
|345>   Q  -1.3290  11.86$  12.36$  20.67$
|346>   Q  0.6645  6.9$  7.19$  8.14$
|347>   Q  0.6645  6.35$  5.91$  7.55$
|348>   Q  -1.3290  6.54$  6.74$  7.53$
|349>   Q  0.6645  8.28$  6.38$  2.94$
|350>   Q  0.6645  8.36$  5.05$  2.41$
|351>   Q  -1.3290  8.47$  5.88$  2.37$
|352>   Q  0.6645  15.09$  13.01$  2.35$
|353>   Q  0.6645  14.76$  14.49$  2.59$
|354>   Q  -1.3290  14.95$  13.8$  2.12$
|355>   Q  0.6645  10.92$  16.44$  18.4$
|356>   Q  0.6645  10.33$  16.36$  17.07$
|357>   Q  -1.3290  10.83$  16.69$  17.63$
|358>   Q  0.6645  9.11$  3.24$  18.46$
|359>   Q  0.6645  8.08$  3.07$  19.55$
|360>   Q  -1.3290  8.4$  3.45$  18.87$
|361>   Q  0.6645  10.26$  1.74$  12.37$
|362>   Q  0.6645  10.73$  2.04$  13.85$
|363>   Q  -1.3290  10.83$  1.92$  13$
|364>   Q  0.6645  5.36$  8.35$  7.95$
|365>   Q  0.6645  5.39$  9.85$  8.33$
|366>   Q  -1.3290  5.03$  9.1$  8.15$
|367>   Q  0.6645  18.55$  13.32$  10.26$
|368>   Q  0.6645  17.31$  14.15$  10.7$
|369>   Q  -1.3290  17.78$  13.64$  10.16$
|370>   Q  0.6645  3.65$  4.17$  13.06$
|371>   Q  0.6645  4.22$  2.77$  13.09$
|372>   Q  -1.3290  4.07$  3.54$  12.78$
|373>   Q  0.6645  18.08$  5.23$  7.89$
|374>   Q  0.6645  19.56$  4.75$  8.06$
|375>   Q  -1.3290  18.86$  4.93$  7.64$
|376>   Q  0.6645  20.64$  14.55$  9.82$
|377>   Q  0.6645  20.03$  14.76$  11.19$
|378>   Q  -1.3290  20.67$  14.64$  10.66$
|379>   Q  0.6645  18$  5.58$  19.43$
|380>   Q  0.6645  18.66$  6.09$  18.08$
|381>   Q  -1.3290  18.64$  5.86$  18.9$
|382>   Q  0.6645  16.32$  6.58$  9.04$
|383>   Q  0.6645  15.9$  5.16$  8.76$
|384>   Q  -1.3290  16.45$  5.82$  8.84$
|385>   Q  0.6645  17.44$  6.87$  12.15$
|386>   Q  0.6645  18.63$  6.19$  12.89$
|387>   Q  -1.3290  17.98$  6.73$  12.77$
|388>   Q  0.6645  17.2$  11.97$  14.6$
|389>   Q  0.6645  17.1$  12.22$  16.07$
|390>   Q  -1.3290  17.5$  12.21$  15.34$
|391>   Q  0.6645  2.57$  9.41$  14.45$
|392>   Q  0.6645  3.64$  10.41$  14.85$
|393>   Q  -1.3290  3.2$  9.72$  14.93$
|394>   Q  0.6645  17.92$  3.9$  10.29$
|395>   Q  0.6645  19.43$  3.86$  10.76$
|396>   Q  -1.3290  18.63$  4.13$  10.75$
|397>   Q  0.6645  7.36$  5.7$  15.5$
|398>   Q  0.6645  6.44$  6.06$  14.31$
|399>   Q  -1.3290  7.19$  5.87$  14.72$
|400>   Q  0.6645  16.47$  15.67$  7.5$
|401>   Q  0.6645  17.21$  14.72$  8.47$
|402>   Q  -1.3290  17.06$  15.09$  7.72$
|403>   Q  0.6645  21.93$  13$  8.27$
|404>   Q  0.6645  20.6$  12.75$  7.71$
|405>   Q  -1.3290  21.12$  12.86$  8.35$
|406>   Q  0.6645  13.52$  16.03$  7.29$
|407>   Q  0.6645  14.58$  16.8$  8.01$
|408>   Q  -1.3290  14.31$  16.25$  7.43$
|409>   Q  0.6645  9.67$  16.64$  1.01$
|410>   Q  0.6645  9.01$  17.17$  -0.43$
|411>   Q  -1.3290  9.36$  17.24$  0.4$
|412>   Q  0.6645  7.59$  11.2$  18.94$
|413>   Q  0.6645  6.12$  10.64$  18.88$
|414>   Q  -1.3290  6.83$  10.96$  18.55$
|415>   Q  0.6645  15.16$  7.61$  1.41$
|416>   Q  0.6645  15.1$  8.05$  -0.15$
|417>   Q  -1.3290  15.15$  7.48$  0.54$
|418>   Q  0.6645  7.51$  2.62$  6.18$
|419>   Q  0.6645  7.37$  4.07$  5.98$
|420>   Q  -1.3290  7.81$  3.36$  5.98$
|421>   Q  0.6645  18.71$  5.17$  16.2$
|422>   Q  0.6645  18.3$  4.05$  15.29$
|423>   Q  -1.3290  18.42$  4.41$  16.03$
|424>   Q  0.6645  17.34$  8.36$  7$
|425>   Q  0.6645  16.68$  9.52$  7.83$
|426>   Q  -1.3290  16.76$  8.72$  7.52$
|427>   Q  0.6645  4.03$  21.59$  10.82$
|428>   Q  0.6645  4.68$  20.09$  10.55$
|429>   Q  -1.3290  4.64$  20.96$  10.68$
|430>   Q  0.6645  2.36$  17.43$  14.32$
|431>   Q  0.6645  2.88$  16.37$  13.2$
|432>   Q  -1.3290  2.66$  17.14$  13.54$
|433>   Q  0.6645  2.56$  18.49$  8.95$
|434>   Q  0.6645  1.91$  17.67$  10.06$
|435>   Q  -1.3290  2.46$  17.81$  9.44$
|436>   Q  0.6645  8.31$  8.83$  16.36$
|437>   Q  0.6645  7.8$  9.5$  17.67$
|438>   Q  -1.3290  8.27$  8.99$  17.18$
|439>   Q  0.6645  20.66$  4.67$  13.06$
|440>   Q  0.6645  20.9$  5.73$  14.21$
|441>   Q  -1.3290  20.51$  5.35$  13.52$
|442>   Q  0.6645  6.05$  17.33$  17.49$
|443>   Q  0.6645  5.35$  16.82$  16.19$
|444>   Q  -1.3290  5.61$  16.77$  17.01$
|445>   Q  0.6645  12.21$  19.73$  8.68$
|446>   Q  0.6645  11.04$  20.42$  9.51$
|447>   Q  -1.3290  11.86$  20.22$  9.32$
|448>   Q  0.6645  20.53$  12.18$  12.44$
|449>   Q  0.6645  20.67$  12.5$  13.97$
|450>   Q  -1.3290  20.76$  12.02$  13.25$
|451>   Q  0.6645  20.36$  6.8$  6.34$
|452>   Q  0.6645  21.62$  6.12$  5.99$
|453>   Q  -1.3290  21.17$  6.64$  6.41$
|454>   Q  0.6645  13.17$  12.34$  15.47$
|455>   Q  0.6645  14.28$  11.72$  14.44$
|456>   Q  -1.3290  13.96$  12.21$  15.09$
|457>   Q  0.6645  11.77$  19.52$  6.39$
|458>   Q  0.6645  13.24$  19.87$  6.52$
|459>   Q  -1.3290  12.52$  19.45$  6.69$
|460>   Q  0.6645  4.2$  18.11$  10.31$
|461>   Q  0.6645  5.64$  17.81$  10.86$
|462>   Q  -1.3290  5.06$  18.21$  10.38$
|463>   Q  0.6645  7.52$  5.92$  11.07$
|464>   Q  0.6645  8.64$  5.99$  12.03$
|465>   Q  -1.3290  8.28$  6.19$  11.32$
|466>   Q  0.6645  18.62$  12.7$  6.2$
|467>   Q  0.6645  19.49$  11.5$  6.81$
|468>   Q  -1.3290  19.34$  12.25$  6.38$
|469>   Q  0.6645  10.55$  1.75$  15.91$
|470>   Q  0.6645  9.1$  2.23$  15.58$
|471>   Q  -1.3290  9.91$  2.13$  15.45$
|472>   Q  0.6645  16.78$  20.24$  9.9$
|473>   Q  0.6645  17.66$  20.85$  10.94$
|474>   Q  -1.3290  17.32$  20.22$  10.51$
|475>   Q  0.6645  8.92$  9.88$  3.31$
|476>   Q  0.6645  8.58$  9.7$  1.75$
|477>   Q  -1.3290  8.52$  10.06$  2.56$
|478>   Q  0.6645  19.48$  18.63$  12.72$
|479>   Q  0.6645  18.81$  18$  11.35$
|480>   Q  -1.3290  19.33$  18.07$  12.08$
|481>   Q  0.6645  4.67$  13.04$  3.22$
|482>   Q  0.6645  4.31$  13.86$  4.51$
|483>   Q  -1.3290  4.56$  13.71$  3.71$
|484>   Q  0.6645  2.38$  14.11$  12.08$
|485>   Q  0.6645  3.32$  14.1$  13.36$
|486>   Q  -1.3290  2.89$  14.43$  12.7$
|487>   Q  0.6645  12.11$  0.62$  17.44$
|488>   Q  0.6645  12.39$  2.08$  17.75$
|489>   Q  -1.3290  12.17$  1.43$  17.27$
|490>   Q  0.6645  15.82$  19.34$  16.74$
|491>   Q  0.6645  14.75$  18.18$  16.67$
|492>   Q  -1.3290  15.2$  18.85$  17.03$
|493>   Q  0.6645  0.61$  13.67$  10.97$
|494>   Q  0.6645  1.63$  14.02$  9.94$
|495>   Q  -1.3290  1.35$  13.63$  10.62$
|496>   Q  0.6645  9.37$  16.39$  4.93$
|497>   Q  0.6645  7.87$  16$  4.63$
|498>   Q  -1.3290  8.55$  16.26$  5.1$
|499>   Q  0.6645  8.23$  1.25$  10.22$
|500>   Q  0.6645  8.84$  2.74$  10.01$
|501>   Q  -1.3290  8.67$  1.97$  10.43$
|502>   Q  0.6645  19.08$  8.86$  5.25$
|503>   Q  0.6645  18.75$  7.4$  4.97$
|504>   Q  -1.3290  18.84$  8.09$  5.48$
|505>   Q  0.6645  16.58$  13.57$  6.22$
|506>   Q  0.6645  16.51$  12.1$  5.53$
|507>   Q  -1.3290  16.64$  12.98$  5.58$
|508>   Q  0.6645  4.64$  15.34$  12.04$
|509>   Q  0.6645  5.25$  16.35$  12.89$
|510>   Q  -1.3290  5.26$  15.85$  12.23$
|511>   Q  0.6645  13.27$  1.44$  6.36$
|512>   Q  0.6645  13.54$  1.72$  4.82$
|513>   Q  -1.3290  13.73$  1.52$  5.63$
|514>   Q  0.6645  4.34$  17.58$  14.12$
|515>   Q  0.6645  5.72$  18.02$  14.64$
|516>   Q  -1.3290  5.07$  17.47$  14.55$
|517>   Q  0.6645  19.69$  8.32$  10.65$
|518>   Q  0.6645  18.3$  8.86$  10.54$
|519>   Q  -1.3290  19.09$  8.8$  10.32$
|520>   Q  0.6645  11.08$  14.77$  0.57$
|521>   Q  0.6645  9.73$  14.35$  1.1$
|522>   Q  -1.3290  10.36$  14.88$  0.99$
|523>   Q  0.6645  12.81$  17.5$  5.44$
|524>   Q  0.6645  13.67$  17.45$  4.18$
|525>   Q  -1.3290  13.19$  17.13$  4.79$
|526>   Q  0.6645  5.55$  10.95$  1.67$
|527>   Q  0.6645  6.69$  11.97$  1.97$
|528>   Q  -1.3290  5.92$  11.61$  2.07$
|529>   Q  0.6645  19.48$  10.41$  13.45$
|530>   Q  0.6645  19.34$  8.89$  13.37$
|531>   Q  -1.3290  19.07$  9.67$  13.43$
|532>   Q  0.6645  15.23$  14.61$  18.99$
|533>   Q  0.6645  14.42$  15.96$  18.86$
|534>   Q  -1.3290  14.75$  15.22$  18.58$
|535>   Q  0.6645  12.56$  14.34$  13.67$
|536>   Q  0.6645  12.26$  15.44$  12.61$
|537>   Q  -1.3290  12.52$  14.68$  12.91$
|538>   Q  0.6645  9.18$  19.23$  9.19$
|539>   Q  0.6645  9.58$  20.04$  10.53$
|540>   Q  -1.3290  9.36$  19.92$  9.72$
|541>   Q  0.6645  16.7$  7.22$  3.57$
|542>   Q  0.6645  16.7$  8.71$  3.1$
|543>   Q  -1.3290  16.54$  7.87$  3.07$
|544>   Q  0.6645  15.16$  14.88$  16.34$
|545>   Q  0.6645  14.78$  13.99$  15.19$
|546>   Q  -1.3290  14.99$  14.7$  15.53$
|547>   Q  0.6645  1.51$  10.38$  10.34$
|548>   Q  0.6645  1.62$  11.75$  11.22$
|549>   Q  -1.3290  1.58$  10.9$  11.06$
|550>   Q  0.6645  10.75$  18.13$  3.19$
|551>   Q  0.6645  9.94$  19.3$  2.51$
|552>   Q  -1.3290  10.42$  18.92$  3.1$
|553>   Q  0.6645  5.35$  12$  6.46$
|554>   Q  0.6645  6.42$  11.09$  7.02$
|555>   Q  -1.3290  5.95$  11.39$  6.41$
|556>   Q  0.6645  15.32$  6.01$  18.83$
|557>   Q  0.6645  15.83$  6.39$  20.28$
|558>   Q  -1.3290  15.84$  6$  19.52$
|559>   Q  0.6645  12.6$  22.27$  12.49$
|560>   Q  0.6645  13.12$  21.14$  13.31$
|561>   Q  -1.3290  13.18$  21.79$  12.8$
|562>   Q  0.6645  15.92$  10.89$  2.65$
|563>   Q  0.6645  14.5$  10.73$  3.25$
|564>   Q  -1.3290  15.07$  11.01$  2.68$
|565>   Q  0.6645  4.35$  4.92$  8.41$
|566>   Q  0.6645  3.19$  5.14$  9.26$
|567>   Q  -1.3290  3.7$  5.35$  8.64$
|568>   Q  0.6645  13.73$  4.75$  10.76$
|569>   Q  0.6645  14.93$  5.11$  11.67$
|570>   Q  -1.3290  14.34$  4.6$  11.32$
|571>   Q  0.6645  13.91$  21.12$  9.55$
|572>   Q  0.6645  14.99$  21.45$  10.56$
|573>   Q  -1.3290  14.68$  21.33$  9.78$
|574>   Q  0.6645  16.36$  6.32$  6.08$
|575>   Q  0.6645  16.09$  5.06$  5.34$
|576>   Q  -1.3290  16.35$  5.83$  5.41$
|577>   Q  0.6645  18.49$  5.6$  4.32$
|578>   Q  0.6645  18.5$  6.16$  2.9$
|579>   Q  -1.3290  18.67$  6.15$  3.72$
|580>   Q  0.6645  16.27$  15.93$  14.43$
|581>   Q  0.6645  16.45$  17.38$  13.8$
|582>   Q  -1.3290  16.69$  16.59$  14.08$
|583>   Q  0.6645  9.8$  16.39$  10.21$
|584>   Q  0.6645  10.35$  17.43$  9.37$
|585>   Q  -1.3290  10.44$  16.86$  9.96$
|586>   Q  0.6645  18.49$  15.64$  4.92$
|587>   Q  0.6645  18.57$  15.56$  6.48$
|588>   Q  -1.3290  18.79$  15.82$  5.69$
|589>   Q  0.6645  16.61$  19.22$  12.19$
|590>   Q  0.6645  15.13$  19.38$  12.57$
|591>   Q  -1.3290  15.95$  19.16$  12.73$
|592>   Q  0.6645  6.36$  21.59$  9.99$
|593>   Q  0.6645  7.81$  21.14$  9.65$
|594>   Q  -1.3290  7.11$  21.64$  9.64$
|595>   Q  0.6645  8.76$  18.02$  7.31$
|596>   Q  0.6645  8.44$  16.77$  8.09$
|597>   Q  -1.3290  8.8$  17.52$  7.96$
|598>   Q  0.6645  12.61$  5.8$  2.15$
|599>   Q  0.6645  12.5$  4.68$  3.14$
|600>   Q  -1.3290  12.36$  5.45$  2.83$
|601>   Q  0.6645  10.73$  5.65$  19.88$
|602>   Q  0.6645  11.3$  6.86$  19.01$
|603>   Q  -1.3290  11.15$  6.04$  19.25$
|604>   Q  0.6645  17.24$  3.16$  16.93$
|605>   Q  0.6645  16.24$  2.06$  17.05$
|606>   Q  -1.3290  16.6$  2.76$  17.3$
|607>   Q  0.6645  13.08$  14.36$  18.42$
|608>   Q  0.6645  11.71$  14.04$  19.23$
|609>   Q  -1.3290  12.29$  14.04$  18.57$
|610>   Q  0.6645  6.31$  20$  14.22$
|611>   Q  0.6645  7.59$  19.66$  15.15$
|612>   Q  -1.3290  6.88$  19.52$  14.67$
|613>   Q  0.6645  18.12$  18.33$  9.16$
|614>   Q  0.6645  18.78$  17.25$  8.24$
|615>   Q  -1.3290  18.52$  17.6$  8.95$
|616>   Q  0.6645  6.85$  15.97$  2.48$
|617>   Q  0.6645  6.28$  14.82$  3.26$
|618>   Q  -1.3290  6.9$  15.33$  3.01$
|619>   Q  0.6645  13.8$  4.4$  16.68$
|620>   Q  0.6645  15.06$  4.35$  17.37$
|621>   Q  -1.3290  14.53$  4.71$  16.91$
|622>   Q  0.6645  9.28$  4.64$  8.27$
|623>   Q  0.6645  8.93$  5.34$  9.52$
|624>   Q  -1.3290  8.84$  4.75$  8.95$
|625>   Q  0.6645  5.41$  6.02$  10.36$
|626>   Q  0.6645  5.07$  4.88$  11.42$
|627>   Q  -1.3290  5.55$  5.46$  11$
|628>   Q  0.6645  15.56$  0.77$  8.31$
|629>   Q  0.6645  15.29$  1.4$  6.85$
|630>   Q  -1.3290  15.67$  1.29$  7.64$
|631>   Q  0.6645  10.73$  13.19$  3.51$
|632>   Q  0.6645  9.81$  12.04$  4$
|633>   Q  -1.3290  10$  12.87$  3.88$
|634>   Q  0.6645  8.46$  7.66$  19.21$
|635>   Q  0.6645  7.77$  6.52$  19.99$
|636>   Q  -1.3290  8.21$  7.27$  19.91$
|637>   Q  0.6645  3.71$  7.2$  5.81$
|638>   Q  0.6645  3.44$  6.21$  6.93$
|639>   Q  -1.3290  3.54$  6.43$  6.11$
|640>   Q  0.6645  6.58$  15.09$  17.06$
|641>   Q  0.6645  6.63$  13.58$  17.02$
|642>   Q  -1.3290  6.95$  14.34$  17.07$
|643>   Q  0.6645  12.09$  4.78$  9.67$
|644>   Q  0.6645  12.09$  5.83$  8.55$
|645>   Q  -1.3290  12.43$  5.24$  9.03$
|646>   Q  0.6645  15.04$  0.61$  12.37$
|647>   Q  0.6645  16.15$  1.52$  11.85$
|648>   Q  -1.3290  15.83$  0.87$  12.29$
|649>   Q  0.6645  18.77$  7.73$  16.49$
|650>   Q  0.6645  19.93$  6.95$  15.91$
|651>   Q  -1.3290  19.2$  7.04$  16.3$
|652>   Q  0.6645  6.75$  13.8$  19.19$
|653>   Q  0.6645  6.73$  14.89$  20.3$
|654>   Q  -1.3290  6.68$  14.09$  19.98$
|655>   Q  0.6645  13.59$  14.08$  0.77$
|656>   Q  0.6645  13.05$  15.16$  -0.17$
|657>   Q  -1.3290  13.03$  14.42$  0.23$
|658>   Q  0.6645  5.99$  3.33$  7.68$
|659>   Q  0.6645  7.07$  4.18$  8.27$
|660>   Q  -1.3290  6.32$  4.03$  8.01$
|661> *
|662> 
|663>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.690000   12.800000   10.020000
  H     10.280000   13.110000    9.050000
  H     11.700000   13.220000   10.190000
  C     10.990000   11.280000   10.100000
  H     10.120000   10.630000   10.120000
  H     11.490000   10.870000    9.250000
  C     11.870000   10.920000   11.370000
  H     11.530000   11.430000   12.250000
  H     12.890000   11.290000   11.300000
  C     12.030000    9.410000   11.750000
  H     11.040000    8.980000   11.660000
  H     12.260000    9.250000   12.780000
  O     12.910000    8.610000   10.890000
  H     12.730000    8.910000    9.940000
  O      9.720000   13.170000   10.970000
  H      8.910000   12.870000   10.570000
  O     11.250000    8.430000   14.990000
  H     11.290000    8.870000   15.850000
  H     12.010000    7.840000   14.860000
  O      8.010000   10.880000   13.060000
  H      8.330000   10.110000   13.550000
  H      8.600000   11.600000   13.220000
  O      6.880000   13.140000    9.770000
  H      6.930000   14.000000    9.270000
  H      6.110000   13.100000   10.330000
  O     12.690000    9.080000    7.890000
  H     11.840000    9.480000    7.970000
  H     13.310000    9.790000    8.030000
  O     14.050000   11.910000    8.270000
  H     15.000000   11.640000    8.450000
  H     13.890000   12.590000    8.960000
  O      9.860000   13.260000   13.890000
  H      9.970000   13.720000   13.040000
  H      9.500000   13.970000   14.460000
  O     10.290000   13.140000    7.060000
  H      9.560000   13.250000    6.360000
  H     11.070000   12.890000    6.580000
  O      6.670000   10.760000    8.790000
  H      6.890000   11.620000    9.140000
  H      6.880000   10.130000    9.470000
  O     15.390000   12.060000   12.870000
  H     15.700000   11.250000   12.380000
  H     15.190000   12.770000   12.220000
  O      7.100000   15.480000    8.270000
  H      6.510000   16.180000    7.940000
  H      7.440000   15.000000    7.520000
  O     16.850000   11.180000    8.730000
  H     17.130000   12.020000    9.050000
  H     17.010000   10.620000    9.500000
  O     12.700000   12.230000    5.950000
  H     12.840000   13.150000    5.750000
  H     13.150000   12.150000    6.770000
  O     11.050000    7.090000    7.460000
  H     11.820000    7.680000    7.500000
  H     10.820000    7.190000    6.520000
  O     15.240000    7.210000   11.840000
  H     15.310000    7.130000   12.800000
  H     14.390000    7.630000   11.720000
  O     11.420000   12.350000   15.990000
  H     10.830000   12.420000   15.210000
  H     11.250000   13.070000   16.640000
  O      7.100000    8.950000   11.110000
  H      7.580000    8.190000   11.410000
  H      7.360000    9.600000   11.780000
  O      9.480000   10.320000    7.460000
  H      8.640000    9.960000    7.770000
  H      9.390000   11.310000    7.380000
  O     11.040000    9.800000   17.470000
  H     10.070000    9.460000   17.410000
  H     11.090000   10.650000   16.960000
  O      9.350000   15.390000   15.780000
  H      8.870000   15.990000   15.190000
  H      8.660000   15.010000   16.310000
  O      8.160000   15.660000   11.680000
  H      8.550000   14.880000   11.270000
  H      7.290000   15.420000   11.890000
  O      8.720000    8.520000   14.020000
  H      8.300000    7.680000   14.060000
  H      9.600000    8.430000   14.360000
  O     12.750000    6.310000   14.220000
  H     12.020000    5.850000   14.710000
  H     12.570000    6.120000   13.280000
  O     14.100000   13.800000   10.470000
  H     14.890000   14.300000   10.670000
  H     13.580000   14.010000   11.230000
  O      5.450000   11.740000   11.760000
  H      5.200000   10.970000   11.220000
  H      6.220000   11.360000   12.230000
  O     11.660000   15.380000    7.770000
  H     11.400000   15.780000    8.600000
  H     11.100000   14.590000    7.610000
  Q      3.250000   16.700000    5.120000
  Q      4.640000   16.780000    5.800000
  Q      4.090000   16.600000    5.150000
  Q      4.310000    8.160000   12.430000
  Q      4.100000    8.110000   14.010000
  Q      4.190000    7.800000   13.230000
  Q     14.990000   12.230000   16.940000
  Q     15.690000   12.420000   18.380000
  Q     15.620000   12.220000   17.540000
  Q     13.880000   16.470000   15.430000
  Q     12.560000   16.940000   16.230000
  Q     13.330000   17.010000   15.810000
  Q     18.690000   10.050000   15.770000
  Q     17.590000    9.570000   16.880000
  Q     18.360000    9.680000   16.510000
  Q     13.060000   13.410000    3.570000
  Q     12.900000   12.930000    2.120000
  Q     12.640000   13.150000    2.890000
  Q     20.460000   11.450000   18.270000
  Q     19.350000   10.390000   17.910000
  Q     20.070000   10.690000   18.270000
  Q     19.010000   15.660000   16.230000
  Q     17.940000   16.530000   15.640000
  Q     18.560000   16.360000   16.150000
  Q      4.840000   12.270000   13.320000
  Q      4.920000   12.600000   14.970000
  Q      4.600000   12.540000   14.140000
  Q     11.590000   17.320000   11.540000
  Q     10.940000   17.510000   12.920000
  Q     11.580000   17.460000   12.400000
  Q      9.580000    3.660000   13.370000
  Q      8.820000    4.950000   13.960000
  Q      9.440000    4.500000   13.530000
  Q      7.760000   13.720000    1.910000
  Q      8.720000   12.550000    1.690000
  Q      8.140000   13.120000    1.460000
  Q     21.850000    8.100000   12.270000
  Q     20.710000    7.090000   12.350000
  Q     21.080000    7.770000   12.080000
  Q     17.990000    3.260000    4.510000
  Q     18.610000    3.890000    5.850000
  Q     18.610000    3.510000    5.060000
  Q      9.850000    9.970000    5.770000
  Q     10.360000    8.970000    4.820000
  Q     10.120000    9.740000    5.040000
  Q     13.400000    8.810000   20.180000
  Q     14.720000    8.650000   19.230000
  Q     14.250000    8.740000   19.950000
  Q      2.860000    6.420000   13.290000
  Q      1.780000    5.710000   14.170000
  Q      2.190000    5.920000   13.460000
  Q     13.150000   19.710000   10.900000
  Q     13.060000   18.660000   11.960000
  Q     13.480000   19.120000   11.410000
  Q     19.890000   10.780000   10.680000
  Q     20.350000   11.980000    9.950000
  Q     19.890000   11.560000   10.500000
  Q      7.220000    2.990000   14.290000
  Q      6.750000    3.700000   15.640000
  Q      7.090000    3.070000   15.140000
  Q     14.910000    3.910000   14.900000
  Q     14.020000    3.820000   13.570000
  Q     14.610000    3.570000   14.160000
  Q     11.830000    3.760000   11.930000
  Q     10.670000    4.710000   11.910000
  Q     11.390000    4.410000   11.640000
  Q      5.580000   11.750000   17.210000
  Q      4.190000   12.430000   17.350000
  Q      4.960000   12.260000   17.000000
  Q     13.250000    3.030000   19.970000
  Q     12.120000    3.850000   19.350000
  Q     12.520000    3.130000   19.590000
  Q      6.950000    8.150000    3.930000
  Q      7.010000    7.540000    5.190000
  Q      7.250000    7.580000    4.410000
  Q      8.690000    7.710000    9.840000
  Q      9.620000    7.850000    8.570000
  Q      8.910000    7.980000    9.060000
  Q     14.820000   18.010000   10.240000
  Q     15.810000   18.290000    9.130000
  Q     15.360000   17.810000    9.650000
  Q     11.310000    1.390000    6.870000
  Q     11.690000    0.770000    8.210000
  Q     11.790000    1.260000    7.520000
  Q      9.400000    6.980000    4.810000
  Q     10.750000    6.230000    4.220000
  Q     10.280000    6.820000    4.690000
  Q      1.430000   14.920000    7.580000
  Q      1.790000   15.950000    8.620000
  Q      1.700000   15.190000    8.350000
  Q     -0.310000    7.030000    9.820000
  Q     -0.180000    6.700000    8.350000
  Q      0.110000    6.890000    9.130000
  Q     14.840000   10.900000    5.580000
  Q     15.790000    9.780000    5.990000
  Q     15.590000   10.530000    5.720000
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  Q      6.950000   14.340000   17.070000
  Q     12.090000    4.780000    9.670000
  Q     12.090000    5.830000    8.550000
  Q     12.430000    5.240000    9.030000
  Q     15.040000    0.610000   12.370000
  Q     16.150000    1.520000   11.850000
  Q     15.830000    0.870000   12.290000
  Q     18.770000    7.730000   16.490000
  Q     19.930000    6.950000   15.910000
  Q     19.200000    7.040000   16.300000
  Q      6.750000   13.800000   19.190000
  Q      6.730000   14.890000   20.300000
  Q      6.680000   14.090000   19.980000
  Q     13.590000   14.080000    0.770000
  Q     13.050000   15.160000   -0.170000
  Q     13.030000   14.420000    0.230000
  Q      5.990000    3.330000    7.680000
  Q      7.070000    4.180000    8.270000
  Q      6.320000    4.030000    8.010000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.201172   24.188495   18.935056
   1 H     1.0000    0     1.008   19.426385   24.774310   17.102022
   2 H     1.0000    0     1.008   22.109796   24.982179   19.256309
   3 C     6.0000    0    12.011   20.768090   21.316111   19.086234
   4 H     1.0000    0     1.008   19.124028   20.087789   19.124028
   5 H     1.0000    0     1.008   21.712953   20.541323   17.479967
   6 C     6.0000    0    12.011   22.431049   20.635809   21.486186
   7 H     1.0000    0     1.008   21.788542   21.599570   23.149145
   8 H     1.0000    0     1.008   24.358570   21.335008   21.353905
   9 C     6.0000    0    12.011   22.733405   17.782323   22.204282
  10 H     1.0000    0     1.008   20.862577   16.969741   22.034207
  11 H     1.0000    0     1.008   23.168042   17.479967   24.150700
  12 O     8.0000    0    15.999   24.396364   16.270542   20.579118
  13 H     1.0000    0     1.008   24.056214   16.837460   18.783878
  14 O     8.0000    0    15.999   18.368138   24.887693   20.730296
  15 H     1.0000    0     1.008   16.837460   24.320775   19.974405
  16 O     8.0000    0    15.999   21.259419   15.930391   28.326995
  17 H     1.0000    0     1.008   21.335008   16.761871   29.952159
  18 H     1.0000    0     1.008   22.695611   14.815453   28.081330
  19 O     8.0000    0    15.999   15.136706   20.560220   24.679823
  20 H     1.0000    0     1.008   15.741419   19.105131   25.605789
  21 H     1.0000    0     1.008   16.251645   21.920823   24.982179
  22 O     8.0000    0    15.999   13.001316   24.831001   18.462624
  23 H     1.0000    0     1.008   13.095802   26.456166   17.517761
  24 H     1.0000    0     1.008   11.546227   24.755412   19.520871
  25 O     8.0000    0    15.999   23.980625   17.158713   14.909939
  26 H     1.0000    0     1.008   22.374357   17.914604   15.061117
  27 H     1.0000    0     1.008   25.152255   18.500419   15.174501
  28 O     8.0000    0    15.999   26.550652   22.506638   15.628035
  29 H     1.0000    0     1.008   28.345892   21.996412   15.968186
  30 H     1.0000    0     1.008   26.248296   23.791652   16.931946
  31 O     8.0000    0    15.999   18.632700   25.057769   26.248296
  32 H     1.0000    0     1.008   18.840570   25.927043   24.642029
  33 H     1.0000    0     1.008   17.952398   26.399474   27.325440
  34 O     8.0000    0    15.999   19.445282   24.831001   13.341467
  35 H     1.0000    0     1.008   18.065782   25.038871   12.018658
  36 H     1.0000    0     1.008   20.919268   24.358570   12.434398
  37 O     8.0000    0    15.999   12.604473   20.333453   16.610693
  38 H     1.0000    0     1.008   13.020213   21.958618   17.272097
  39 H     1.0000    0     1.008   13.001316   19.142926   17.895706
  40 O     8.0000    0    15.999   29.082885   22.790097   24.320775
  41 H     1.0000    0     1.008   29.668700   21.259419   23.394810
  42 H     1.0000    0     1.008   28.704940   24.131803   23.092453
  43 O     8.0000    0    15.999   13.417056   29.252961   15.628035
  44 H     1.0000    0     1.008   12.302117   30.575769   15.004426
  45 H     1.0000    0     1.008   14.059562   28.345892   14.210741
  46 O     8.0000    0    15.999   31.841885   21.127138   16.497309
  47 H     1.0000    0     1.008   32.371009   22.714508   17.102022
  48 H     1.0000    0     1.008   32.144242   20.068892   17.952398
  49 O     8.0000    0    15.999   23.999522   23.111351   11.243870
  50 H     1.0000    0     1.008   24.264084   24.849899   10.865925
  51 H     1.0000    0     1.008   24.849899   22.960173   12.793446
  52 O     8.0000    0    15.999   20.881474   13.398158   14.097357
  53 H     1.0000    0     1.008   22.336563   14.513097   14.172946
  54 H     1.0000    0     1.008   20.446837   13.587131   12.321014
  55 O     8.0000    0    15.999   28.799426   13.624925   22.374357
  56 H     1.0000    0     1.008   28.931707   13.473747   24.188495
  57 H     1.0000    0     1.008   27.193159   14.418610   22.147590
  58 O     8.0000    0    15.999   21.580672   23.338118   30.216721
  59 H     1.0000    0     1.008   20.465734   23.470399   28.742734
  60 H     1.0000    0     1.008   21.259419   24.698721   31.445043
  61 O     8.0000    0    15.999   13.417056   16.913049   20.994857
  62 H     1.0000    0     1.008   14.324124   15.476857   21.561775
  63 H     1.0000    0     1.008   13.908384   18.141371   22.260974
  64 O     8.0000    0    15.999   17.914604   19.501974   14.097357
  65 H     1.0000    0     1.008   16.327234   18.821672   14.683172
  66 H     1.0000    0     1.008   17.744528   21.372803   13.946179
  67 O     8.0000    0    15.999   20.862577   18.519316   33.013516
  68 H     1.0000    0     1.008   19.029542   17.876809   32.900132
  69 H     1.0000    0     1.008   20.957063   20.125583   32.049755
  70 O     8.0000    0    15.999   17.668939   29.082885   29.819878
  71 H     1.0000    0     1.008   16.761871   30.216721   28.704940
  72 H     1.0000    0     1.008   16.365028   28.364789   30.821433
  73 O     8.0000    0    15.999   15.420165   29.593111   22.072001
  74 H     1.0000    0     1.008   16.157158   28.119125   21.297214
  75 H     1.0000    0     1.008   13.776104   29.139577   22.468844
  76 O     8.0000    0    15.999   16.478412   16.100467   26.493960
  77 H     1.0000    0     1.008   15.684727   14.513097   26.569549
  78 H     1.0000    0     1.008   18.141371   15.930391   27.136467
  79 O     8.0000    0    15.999   24.094008   11.924172   26.871906
  80 H     1.0000    0     1.008   22.714508   11.054898   27.797871
  81 H     1.0000    0     1.008   23.753858   11.565124   25.095563
  82 O     8.0000    0    15.999   26.645138   26.078221   19.785433
  83 H     1.0000    0     1.008   28.138022   27.023084   20.163378
  84 H     1.0000    0     1.008   25.662481   26.475063   21.221624
  85 O     8.0000    0    15.999   10.299007   22.185385   22.223179
  86 H     1.0000    0     1.008    9.826576   20.730296   21.202727
  87 H     1.0000    0     1.008   11.754097   21.467289   23.111351
  88 O     8.0000    0    15.999   22.034207   29.063988   14.683172
  89 H     1.0000    0     1.008   21.542878   29.819878   16.251645
  90 H     1.0000    0     1.008   20.975960   27.571104   14.380816
  91 Q     0.6645    0     0.000    6.141610   31.558426    9.675398
  92 Q     0.6645    0     0.000    8.768329   31.709605   10.960412
  93 Q    -1.3290    0     0.000    7.728980   31.369454    9.732090
  94 Q     0.6645    0     0.000    8.144720   15.420165   23.489296
  95 Q     0.6645    0     0.000    7.747877   15.325679   26.475063
  96 Q    -1.3290    0     0.000    7.917953   14.739864   25.001077
  97 Q     0.6645    0     0.000   28.326995   23.111351   32.011961
  98 Q     0.6645    0     0.000   29.649803   23.470399   34.733166
  99 Q    -1.3290    0     0.000   29.517522   23.092453   33.145796
 100 Q     0.6645    0     0.000   26.229399   31.123789   29.158474
 101 Q     0.6645    0     0.000   23.734960   32.011961   30.670255
 102 Q    -1.3290    0     0.000   25.190049   32.144242   29.876570
 103 Q     0.6645    0     0.000   35.318981   18.991748   29.800981
 104 Q     0.6645    0     0.000   33.240283   18.084679   31.898577
 105 Q    -1.3290    0     0.000   34.695372   18.292549   31.199378
 106 Q     0.6645    0     0.000   24.679823   25.341227    6.746322
 107 Q     0.6645    0     0.000   24.377467   24.434159    4.006219
 108 Q    -1.3290    0     0.000   23.886138   24.849899    5.461309
 109 Q     0.6645    0     0.000   38.663797   21.637364   34.525296
 110 Q     0.6645    0     0.000   36.566201   19.634255   33.844995
 111 Q    -1.3290    0     0.000   37.926804   20.201172   34.525296
 112 Q     0.6645    0     0.000   35.923694   29.593111   30.670255
 113 Q     0.6645    0     0.000   33.901687   31.237173   29.555317
 114 Q    -1.3290    0     0.000   35.073317   30.915920   30.519077
 115 Q     0.6645    0     0.000    9.146274   23.186940   25.171152
 116 Q     0.6645    0     0.000    9.297453   23.810549   28.289200
 117 Q    -1.3290    0     0.000    8.692740   23.697166   26.720728
 118 Q     0.6645    0     0.000   21.901926   32.730057   21.807440
 119 Q     0.6645    0     0.000   20.673604   33.089105   24.415262
 120 Q    -1.3290    0     0.000   21.883029   32.994618   23.432604
 121 Q     0.6645    0     0.000   18.103576    6.916398   25.265638
 122 Q     0.6645    0     0.000   16.667385    9.354144   26.380577
 123 Q    -1.3290    0     0.000   17.839015    8.503768   25.567995
 124 Q     0.6645    0     0.000   14.664275   25.927043    3.609377
 125 Q     0.6645    0     0.000   16.478412   23.716063    3.193637
 126 Q    -1.3290    0     0.000   15.382371   24.793207    2.759000
 127 Q     0.6645    0     0.000   41.290516   15.306782   23.186940
 128 Q     0.6645    0     0.000   39.136228   13.398158   23.338118
 129 Q    -1.3290    0     0.000   39.835427   14.683172   22.827892
 130 Q     0.6645    0     0.000   33.996173    6.160507    8.522665
 131 Q     0.6645    0     0.000   35.167803    7.351035   11.054898
 132 Q    -1.3290    0     0.000   35.167803    6.632939    9.562014
 133 Q     0.6645    0     0.000   18.613802   18.840570   10.903720
 134 Q     0.6645    0     0.000   19.577563   16.950843    9.108480
 135 Q    -1.3290    0     0.000   19.124028   18.405933    9.524220
 136 Q     0.6645    0     0.000   25.322330   16.648487   38.134673
 137 Q     0.6645    0     0.000   27.816769   16.346131   36.339434
 138 Q    -1.3290    0     0.000   26.928597   16.516206   37.700036
 139 Q     0.6645    0     0.000    5.404617   12.132042   25.114460
 140 Q     0.6645    0     0.000    3.363713   10.790336   26.777419
 141 Q    -1.3290    0     0.000    4.138500   11.187179   25.435714
 142 Q     0.6645    0     0.000   24.849899   37.246502   20.598015
 143 Q     0.6645    0     0.000   24.679823   35.262290   22.601125
 144 Q    -1.3290    0     0.000   25.473508   36.131564   21.561775
 145 Q     0.6645    0     0.000   37.586653   20.371248   20.182275
 146 Q     0.6645    0     0.000   38.455927   22.638919   18.802775
 147 Q    -1.3290    0     0.000   37.586653   21.845234   19.842124
 148 Q     0.6645    0     0.000   13.643823    5.650281   27.004186
 149 Q     0.6645    0     0.000   12.755651    6.991987   29.555317
 150 Q    -1.3290    0     0.000   13.398158    5.801459   28.610454
 151 Q     0.6645    0     0.000   28.175817    7.388829   28.156919
 152 Q     0.6645    0     0.000   26.493960    7.218754   25.643584
 153 Q    -1.3290    0     0.000   27.608899    6.746322   26.758522
 154 Q     0.6645    0     0.000   22.355460    7.105370   22.544433
 155 Q     0.6645    0     0.000   20.163378    8.900610   22.506638
 156 Q    -1.3290    0     0.000   21.523981    8.333692   21.996412
 157 Q     0.6645    0     0.000   10.544672   22.204282   32.522187
 158 Q     0.6645    0     0.000    7.917953   23.489296   32.786748
 159 Q    -1.3290    0     0.000    9.373042   23.168042   32.125344
 160 Q     0.6645    0     0.000   25.038871    5.725870   37.737831
 161 Q     0.6645    0     0.000   22.903481    7.275446   36.566201
 162 Q    -1.3290    0     0.000   23.659371    5.914843   37.019735
 163 Q     0.6645    0     0.000   13.133597   15.401268    7.426624
 164 Q     0.6645    0     0.000   13.246980   14.248535    9.807679
 165 Q    -1.3290    0     0.000   13.700514   14.324124    8.333692
 166 Q     0.6645    0     0.000   16.421720   14.569788   18.594905
 167 Q     0.6645    0     0.000   18.179165   14.834350   16.194953
 168 Q    -1.3290    0     0.000   16.837460   15.080015   17.120919
 169 Q     0.6645    0     0.000   28.005741   34.033968   19.350796
 170 Q     0.6645    0     0.000   29.876570   34.563091   17.253200
 171 Q    -1.3290    0     0.000   29.026193   33.656022   18.235857
 172 Q     0.6645    0     0.000   21.372803    2.626719   12.982419
 173 Q     0.6645    0     0.000   22.090899    1.455089   15.514652
 174 Q    -1.3290    0     0.000   22.279871    2.381055   14.210741
 175 Q     0.6645    0     0.000   17.763426   13.190288    9.089583
 176 Q     0.6645    0     0.000   20.314556   11.772994    7.974644
 177 Q    -1.3290    0     0.000   19.426385   12.887932    8.862816
 178 Q     0.6645    0     0.000    2.702308   28.194714   14.324124
 179 Q     0.6645    0     0.000    3.382610   30.141132   16.289439
 180 Q    -1.3290    0     0.000    3.212534   28.704940   15.779213
 181 Q     0.6645    0     0.000   -0.585815   13.284775   18.557111
 182 Q     0.6645    0     0.000   -0.340151   12.661165   15.779213
 183 Q    -1.3290    0     0.000    0.207870   13.020213   17.253200
 184 Q     0.6645    0     0.000   28.043536   20.598015   10.544672
 185 Q     0.6645    0     0.000   29.838776   18.481522   11.319460
 186 Q    -1.3290    0     0.000   29.460830   19.898816   10.809233
 187 Q     0.6645    0     0.000   18.141371    3.099151   10.091138
 188 Q     0.6645    0     0.000   20.220070    5.121158   10.147829
 189 Q    -1.3290    0     0.000   19.558665    3.703863    9.826576
 190 Q     0.6645    0     0.000   25.038871   12.850138    8.409281
 191 Q     0.6645    0     0.000   27.835666   13.039110    8.673843
 192 Q    -1.3290    0     0.000   26.342782   13.549336    8.806124
 193 Q     0.6645    0     0.000   19.804330   34.903242   34.374118
 194 Q     0.6645    0     0.000   19.294104   37.038632   36.433920
 195 Q    -1.3290    0     0.000   19.105131   36.188255   35.035523
 196 Q     0.6645    0     0.000   21.221624    9.977754   32.125344
 197 Q     0.6645    0     0.000   20.484631    7.691185   30.235618
 198 Q    -1.3290    0     0.000   21.467289    8.768329   30.991509
 199 Q     0.6645    0     0.000   10.166727   34.657577    8.522665
 200 Q     0.6645    0     0.000   12.906829   35.659132    9.051788
 201 Q    -1.3290    0     0.000   11.376151   35.432365    9.354144
 202 Q     0.6645    0     0.000   26.210501    8.825021   14.702069
 203 Q     0.6645    0     0.000   26.834111    6.538452   12.793446
 204 Q    -1.3290    0     0.000   27.098673    7.880158   13.643823
 205 Q     0.6645    0     0.000   23.772755   19.483076    9.448631
 206 Q     0.6645    0     0.000   25.341227   16.969741    8.787227
 207 Q    -1.3290    0     0.000   24.812104   18.519316    8.692740
 208 Q     0.6645    0     0.000   33.448153   37.775625   14.607583
 209 Q     0.6645    0     0.000   30.575769   38.077982   14.154049
 210 Q    -1.3290    0     0.000   31.898577   37.378783   14.777658
 211 Q     0.6645    0     0.000   16.289439   31.860783   24.660926
 212 Q     0.6645    0     0.000   15.779213   34.128454   26.626241
 213 Q    -1.3290    0     0.000   16.648487   33.032413   25.775864
 214 Q     0.6645    0     0.000   20.446837   39.003947   24.736515
 215 Q     0.6645    0     0.000   18.103576   37.019735   24.207392
 216 Q    -1.3290    0     0.000   19.350796   38.059084   23.867241
 217 Q     0.6645    0     0.000   21.599570   17.763426   36.263845
 218 Q     0.6645    0     0.000   20.957063   17.026432   39.117331
 219 Q    -1.3290    0     0.000   21.561775   16.837460   37.643345
 220 Q     0.6645    0     0.000   18.727186   36.093769    9.486425
 221 Q     0.6645    0     0.000   17.479967   38.361441   10.960412
 222 Q    -1.3290    0     0.000   18.387035   37.076427   10.771439
 223 Q     0.6645    0     0.000    7.540007   17.971296    9.694295
 224 Q     0.6645    0     0.000    6.991987   17.290994   12.566679
 225 Q    -1.3290    0     0.000    6.670733   17.404378   10.960412
 226 Q     0.6645    0     0.000   23.224734   35.961488   26.947495
 227 Q     0.6645    0     0.000   23.772755   37.775625   29.007296
 228 Q    -1.3290    0     0.000   23.111351   37.359886   27.646693
 229 Q     0.6645    0     0.000   12.094247    6.878603   23.394810
 230 Q     0.6645    0     0.000   14.059562    5.215644   22.034207
 231 Q    -1.3290    0     0.000   13.133597    5.688076   23.281426
 232 Q     0.6645    0     0.000   28.478173   26.531755    9.429733
 233 Q     0.6645    0     0.000   26.682933   28.893913    9.675398
 234 Q    -1.3290    0     0.000   27.155365   27.401029    9.127377
 235 Q     0.6645    0     0.000   11.754097   19.105131    9.391939
 236 Q     0.6645    0     0.000   12.415501   19.313001    6.576247
 237 Q    -1.3290    0     0.000   11.829686   18.576008    7.917953
 238 Q     0.6645    0     0.000   37.038632   30.405693   24.188495
 239 Q     0.6645    0     0.000   34.563091   29.630906   25.076666
 240 Q    -1.3290    0     0.000   36.018180   29.366344   24.679823
 241 Q     0.6645    0     0.000   32.484392   29.328550    6.141610
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 492 Q    -1.3290    0     0.000   36.074872   16.629590   19.501974
 493 Q     0.6645    0     0.000   20.938166   27.911255    1.077144
 494 Q     0.6645    0     0.000   18.387035   27.117570    2.078699
 495 Q    -1.3290    0     0.000   19.577563   28.119125    1.870829
 496 Q     0.6645    0     0.000   24.207392   33.070207   10.280110
 497 Q     0.6645    0     0.000   25.832556   32.975721    7.899055
 498 Q    -1.3290    0     0.000   24.925488   32.371009    9.051788
 499 Q     0.6645    0     0.000   10.487980   20.692501    3.155843
 500 Q     0.6645    0     0.000   12.642268   22.620022    3.722760
 501 Q    -1.3290    0     0.000   11.187179   21.939720    3.911733
 502 Q     0.6645    0     0.000   36.811865   19.672049   25.416817
 503 Q     0.6645    0     0.000   36.547303   16.799665   25.265638
 504 Q    -1.3290    0     0.000   36.037077   18.273652   25.379022
 505 Q     0.6645    0     0.000   28.780529   27.608899   35.885899
 506 Q     0.6645    0     0.000   27.249851   30.160029   35.640235
 507 Q    -1.3290    0     0.000   27.873460   28.761632   35.111112
 508 Q     0.6645    0     0.000   23.734960   27.098673   25.832556
 509 Q     0.6645    0     0.000   23.168042   29.177372   23.829447
 510 Q    -1.3290    0     0.000   23.659371   27.741180   24.396364
 511 Q     0.6645    0     0.000   17.347686   36.339434   17.366583
 512 Q     0.6645    0     0.000   18.103576   37.870112   19.898816
 513 Q    -1.3290    0     0.000   17.687837   37.643345   18.368138
 514 Q     0.6645    0     0.000   31.558426   13.643823    6.746322
 515 Q     0.6645    0     0.000   31.558426   16.459515    5.858151
 516 Q    -1.3290    0     0.000   31.256070   14.872145    5.801459
 517 Q     0.6645    0     0.000   28.648248   28.119125   30.878125
 518 Q     0.6645    0     0.000   27.930152   26.437269   28.704940
 519 Q    -1.3290    0     0.000   28.326995   27.778974   29.347447
 520 Q     0.6645    0     0.000    2.853486   19.615357   19.539768
 521 Q     0.6645    0     0.000    3.061356   22.204282   21.202727
 522 Q    -1.3290    0     0.000    2.985767   20.598015   20.900371
 523 Q     0.6645    0     0.000   20.314556   34.260735    6.028226
 524 Q     0.6645    0     0.000   18.783878   36.471714    4.743213
 525 Q    -1.3290    0     0.000   19.690946   35.753618    5.858151
 526 Q     0.6645    0     0.000   10.110035   22.676714   12.207631
 527 Q     0.6645    0     0.000   12.132042   20.957063   13.265877
 528 Q    -1.3290    0     0.000   11.243870   21.523981   12.113145
 529 Q     0.6645    0     0.000   28.950604   11.357254   35.583543
 530 Q     0.6645    0     0.000   29.914365   12.075350   38.323646
 531 Q    -1.3290    0     0.000   29.933262   11.338357   36.887454
 532 Q     0.6645    0     0.000   23.810549   42.084201   23.602679
 533 Q     0.6645    0     0.000   24.793207   39.948810   25.152255
 534 Q    -1.3290    0     0.000   24.906590   41.177132   24.188495
 535 Q     0.6645    0     0.000   30.084440   20.579118    5.007774
 536 Q     0.6645    0     0.000   27.401029   20.276761    6.141610
 537 Q    -1.3290    0     0.000   28.478173   20.805885    5.064466
 538 Q     0.6645    0     0.000    8.220309    9.297453   15.892597
 539 Q     0.6645    0     0.000    6.028226    9.713192   17.498864
 540 Q    -1.3290    0     0.000    6.991987   10.110035   16.327234
 541 Q     0.6645    0     0.000   25.945940    8.976199   20.333453
 542 Q     0.6645    0     0.000   28.213611    9.656501   22.053104
 543 Q    -1.3290    0     0.000   27.098673    8.692740   21.391700
 544 Q     0.6645    0     0.000   26.286091   39.911016   18.046885
 545 Q     0.6645    0     0.000   28.326995   40.534626   19.955508
 546 Q    -1.3290    0     0.000   27.741180   40.307858   18.481522
 547 Q     0.6645    0     0.000   30.915920   11.943069   11.489535
 548 Q     0.6645    0     0.000   30.405693    9.562014   10.091138
 549 Q    -1.3290    0     0.000   30.897022   11.017103   10.223418
 550 Q     0.6645    0     0.000   34.941036   10.582466    8.163617
 551 Q     0.6645    0     0.000   34.959933   11.640713    5.480206
 552 Q    -1.3290    0     0.000   35.281187   11.621816    7.029781
 553 Q     0.6645    0     0.000   30.745844   30.103337   27.268748
 554 Q     0.6645    0     0.000   31.085995   32.843440   26.078221
 555 Q    -1.3290    0     0.000   31.539529   31.350557   26.607344
 556 Q     0.6645    0     0.000   18.519316   30.972611   19.294104
 557 Q     0.6645    0     0.000   19.558665   32.937927   17.706734
 558 Q    -1.3290    0     0.000   19.728741   31.860783   18.821672
 559 Q     0.6645    0     0.000   34.941036   29.555317    9.297453
 560 Q     0.6645    0     0.000   35.092214   29.404139   12.245425
 561 Q    -1.3290    0     0.000   35.507954   29.895467   10.752542
 562 Q     0.6645    0     0.000   31.388351   36.320536   23.035762
 563 Q     0.6645    0     0.000   28.591556   36.622892   23.753858
 564 Q    -1.3290    0     0.000   30.141132   36.207153   24.056214
 565 Q     0.6645    0     0.000   12.018658   40.799187   18.878364
 566 Q     0.6645    0     0.000   14.758761   39.948810   18.235857
 567 Q    -1.3290    0     0.000   13.435953   40.893674   18.216960
 568 Q     0.6645    0     0.000   16.554001   34.052865   13.813898
 569 Q     0.6645    0     0.000   15.949289   31.690707   15.287884
 570 Q    -1.3290    0     0.000   16.629590   33.108002   15.042220
 571 Q     0.6645    0     0.000   23.829447   10.960412    4.062911
 572 Q     0.6645    0     0.000   23.621577    8.843918    5.933740
 573 Q    -1.3290    0     0.000   23.357015   10.299007    5.347925
 574 Q     0.6645    0     0.000   20.276761   10.676953   37.567756
 575 Q     0.6645    0     0.000   21.353905   12.963521   35.923694
 576 Q    -1.3290    0     0.000   21.070446   11.413946   36.377228
 577 Q     0.6645    0     0.000   32.578879    5.971535   31.993063
 578 Q     0.6645    0     0.000   30.689152    3.892836   32.219831
 579 Q    -1.3290    0     0.000   31.369454    5.215644   32.692262
 580 Q     0.6645    0     0.000   24.717618   27.136467   34.808755
 581 Q     0.6645    0     0.000   22.128693   26.531755   36.339434
 582 Q    -1.3290    0     0.000   23.224734   26.531755   35.092214
 583 Q     0.6645    0     0.000   11.924172   37.794523   26.871906
 584 Q     0.6645    0     0.000   14.343021   37.152016   28.629351
 585 Q    -1.3290    0     0.000   13.001316   36.887454   27.722282
 586 Q     0.6645    0     0.000   34.241838   34.638680   17.309891
 587 Q     0.6645    0     0.000   35.489057   32.597776   15.571343
 588 Q    -1.3290    0     0.000   34.997728   33.259180   16.913049
 589 Q     0.6645    0     0.000   12.944624   30.178926    4.686521
 590 Q     0.6645    0     0.000   11.867480   28.005741    6.160507
 591 Q    -1.3290    0     0.000   13.039110   28.969502    5.688076
 592 Q     0.6645    0     0.000   26.078221    8.314795   31.520632
 593 Q     0.6645    0     0.000   28.459276    8.220309   32.824543
 594 Q    -1.3290    0     0.000   27.457721    8.900610   31.955269
 595 Q     0.6645    0     0.000   17.536659    8.768329   15.628035
 596 Q     0.6645    0     0.000   16.875254   10.091138   17.990193
 597 Q    -1.3290    0     0.000   16.705179    8.976199   16.913049
 598 Q     0.6645    0     0.000   10.223418   11.376151   19.577563
 599 Q     0.6645    0     0.000    9.580911    9.221864   21.580672
 600 Q    -1.3290    0     0.000   10.487980   10.317905   20.786987
 601 Q     0.6645    0     0.000   29.404139    1.455089   15.703624
 602 Q     0.6645    0     0.000   28.893913    2.645617   12.944624
 603 Q    -1.3290    0     0.000   29.612009    2.437747   14.437508
 604 Q     0.6645    0     0.000   20.276761   24.925488    6.632939
 605 Q     0.6645    0     0.000   18.538213   22.752303    7.558905
 606 Q    -1.3290    0     0.000   18.897261   24.320775    7.332137
 607 Q     0.6645    0     0.000   15.987083   14.475302   36.301639
 608 Q     0.6645    0     0.000   14.683172   12.321014   37.775625
 609 Q    -1.3290    0     0.000   15.514652   13.738309   37.624447
 610 Q     0.6645    0     0.000    7.010884   13.606028   10.979309
 611 Q     0.6645    0     0.000    6.500658   11.735199   13.095802
 612 Q    -1.3290    0     0.000    6.689631   12.150939   11.546227
 613 Q     0.6645    0     0.000   12.434398   28.515967   32.238728
 614 Q     0.6645    0     0.000   12.528884   25.662481   32.163139
 615 Q    -1.3290    0     0.000   13.133597   27.098673   32.257625
 616 Q     0.6645    0     0.000   22.846789    9.032891   18.273652
 617 Q     0.6645    0     0.000   22.846789   11.017103   16.157158
 618 Q    -1.3290    0     0.000   23.489296    9.902165   17.064227
 619 Q     0.6645    0     0.000   28.421481    1.152733   23.375912
 620 Q     0.6645    0     0.000   30.519077    2.872384   22.393255
 621 Q    -1.3290    0     0.000   29.914365    1.644062   23.224734
 622 Q     0.6645    0     0.000   35.470160   14.607583   31.161584
 623 Q     0.6645    0     0.000   37.662242   13.133597   30.065543
 624 Q    -1.3290    0     0.000   36.282742   13.303672   30.802536
 625 Q     0.6645    0     0.000   12.755651   26.078221   36.263845
 626 Q     0.6645    0     0.000   12.717857   28.138022   38.361441
 627 Q    -1.3290    0     0.000   12.623371   26.626241   37.756728
 628 Q     0.6645    0     0.000   25.681378   26.607344    1.455089
 629 Q     0.6645    0     0.000   24.660926   28.648248   -0.321253
 630 Q    -1.3290    0     0.000   24.623132   27.249851    0.434637
 631 Q     0.6645    0     0.000   11.319460    6.292788   14.513097
 632 Q     0.6645    0     0.000   13.360364    7.899055   15.628035
 633 Q    -1.3290    0     0.000   11.943069    7.615596   15.136706

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.097770467812     0.00000000     0.00000000
 H      1   2   0     1.106977867891   111.67366193     0.00000000
 C      1   2   3     1.551386476672   113.23261051   247.04358436
 H      4   1   2     1.086185987757   115.61865631   290.07794511
 H      4   1   2     1.067988763986   115.19013655    45.00887014
 C      4   1   2     1.586474077948   111.76933225   167.23787227
 H      7   4   1     1.072427153703   111.90750742    43.66340412
 H      7   4   1     1.087290209650   113.05432928   290.59310803
 C      7   4   1     1.565279527752   118.03065178   168.45600129
 H     10   7   4     1.083097410208   105.62760687   315.85954072
 H     10   7   4     1.067426812479   113.63324582   204.20148539
 O     10   7   4     1.467651184717   116.41521970    73.70102352
 H     13  10   7     1.012373448881   106.36358179   319.88746929
 O      1   2   3     1.407231324268   105.35631764   125.72812743
 H     15   1   2     0.951892851113   102.70914892    45.58069959
 O     12  10   7     2.564488253044   142.61953058   106.59651095
 H     17  12  10     0.966850557222   127.20900734   228.80282717
 H     17  12  10     0.970875893202    76.73967061   121.96384992
 O     16  15   1     3.312129224532    96.00810389   121.98061007
 H     20  16  15     0.967160793250   140.29258215   300.66582412
 H     20  16  15     0.944510455209    59.97399124    23.33657186
 O     16  15   1     2.198590457543   154.14297956   238.05382575
 H     23  16  15     0.996042167782   104.02475360    40.45400502
 H     23  16  15     0.952942810456   121.80832116   273.16246171
 O     14  13  10     2.057425575811   164.35352927   188.59940283
 H     26  14  13     0.942814934120    88.16837017   151.62335517
 H     26  14  13     0.952942810456    84.40651583   256.84175147
 O     28  26  14     2.258229394902   158.16650187   261.33210794
 H     29  28  26     1.003892424516    94.39686889   177.55719948
 H     29  28  26     0.981885940423   132.17830847    66.46159321
 O     22  20  16     2.189086567498   171.66962653   154.47765138
 H     32  22  20     0.972728122345    98.98884787   206.10117901
 H     32  22  20     0.979081201944   121.09430159   316.01361514
 O      2   1   3     1.990251240422   152.35971547    64.74696096
 H     35   2   1     1.017349497469   133.31430877   152.27457748
 H     35   2   1     0.949368210970   120.37745581   342.85731229
 O     23  16  15     2.582421344398    95.73847378   171.47295281
 H     38  23  16     0.954201236637     8.66871693   335.82986164
 H     38  23  16     0.950473566176   108.74801232    52.17059374
 O      9   7   4     3.050868728739   145.23332057   158.30293999
 H     41   9   7     0.996142560079    78.26709305   112.53222298
 H     41   9   7     0.983158176490    71.05529111   227.52928703
 O     24  23  16     1.794240786517   175.36698280    71.44661920
 H     44  24  23     0.973139250056   136.46010844   133.55764980
 H     44  24  23     0.953152663533    93.26492689    12.67876104
 O     30  29  28     1.926784886800   177.27655043   128.31453893
 H     47  30  29     0.941488183675    97.00393007    65.73319031
 H     47  30  29     0.965453261427   114.42484646   171.63247268
 O     37  35   2     1.867993576006   168.66123751    19.84183270
 H     50  37  35     0.951840322743    81.81949318   234.83902233
 H     50  37  35     0.938775798580    98.84694701   335.05782050
 O     27  26  14     2.568326303257    82.27950601   262.88638350
 H     53  27  26     0.970875893202    35.15102467   351.03492406
 H     53  27  26     0.972882315596    99.72556900   258.33624800
 O     13  10   7     2.879479119563   123.84006757   121.08730812
 H     56  13  10     0.965867485735   115.26660685    13.12901740
 H     56  13  10     0.955667306127    12.88799156    32.39363199
 O     32  22  20     2.769783385032   107.88417153    57.51868304
 H     59  32  22     0.980510071340    15.09441566    15.17651483
 H     59  32  22     0.984784240329    99.38096017   229.72310236
 O     40  38  23     2.032338554474   170.42977614    52.02870131
 H     62  40  38     0.947628619239   140.89106342   178.65562958
 H     62  40  38     0.969020123630   101.39222983   301.61709531
 O     27  26  14     2.556423282635   162.70024082   202.60171925
 H     65  27  26     0.965038859321   128.08946469   106.06012314
 H     65  27  26     0.997296345125   115.18188914   250.58229963
 O     18  17  12     1.884621978010   169.63269327   106.36110705
 H     68  18  17     1.029611577246    84.94722343    30.50017578
 H     68  18  17     0.992522040058    88.52343241   282.80997156
 O     34  32  22     1.944556504707   162.38413935   150.19934761
 H     71  34  32     0.968762096699    94.42061309   132.35651201
 H     71  34  32     0.949420876113    98.20558437   236.35915566
 O     33  32  22     2.981492914632   129.61678122    82.80880205
 H     74  33  32     0.963638936532    54.66902821   230.05120840
 H     74  33  32     0.926606712689   107.34238345   327.01286529
 O     21  20  16     1.703261577093   163.48893040   279.98934469
 H     77  21  20     0.940000000000   138.04152758   312.26328146
 H     77  21  20     0.947681381056   113.59523156   133.97752535
 O     19  17  12     1.816067179374   151.41776538   269.18415398
 H     80  19  17     0.992270124512    85.22520347   307.04232161
 H     80  19  17     0.975756117070   115.36458286    50.79577595
 O     31  29  28     1.946355568749   163.36336492   105.89160057
 H     83  31  29     0.956085770211   125.20855297    40.49699188
 H     83  31  29     0.944510455209   134.67422805   228.27657727
 O     25  23  16     2.080889232996   133.43688171   310.39014472
 H     86  25  23     0.973139250056   102.54958782   289.33674878
 H     86  25  23     0.978876907481   109.52260001    34.06941663
 O     35   2   1     2.720036764457    75.75616707   265.94903073
 H     89  35   2     0.957340064972   115.69637802   329.85165819
 H     89  35   2     0.981478476585     6.88607370   325.94073299
 Q     45  44  24     4.341704734318   139.60914904   291.34299960
 Q     92  45  44     1.549483785007    17.74297368   249.28547159
 Q     92  45  44     0.846463230152    38.52899387   284.75855366
 Q     62  40  38     3.186000627746   112.55089200    43.76886934
 Q     95  62  40     1.594678651014   122.24857207   219.94285803
 Q     96  95  62     0.844156383616    23.36169788   251.80480569
 Q     59  32  22     3.696187224695   138.54953954   127.07611822
 Q     98  59  32     1.612358520925   130.16909209   142.15652638
 Q     99  98  59     0.866314030823    21.83500732   169.01687823
 Q     61  59  32     4.465534682432   106.03064004   280.25944813
 Q    101  61  59     1.613474511729    66.77198121   153.49494282
 Q    101  61  59     0.859360227146    88.95032819   154.42862690
 Q    100  99  98     4.155321888855   118.28681897   193.34503056
 Q    104 100  99     1.634778272427    50.72697366    69.72420579
 Q    105 104 100     0.861336171306    21.45722387   228.50903076
 Q     51  50  37     2.206445104688   109.64316021   242.77890984
 Q    107  51  50     1.535740863557   152.32980565    17.65840061
 Q    107  51  50     0.840476055578   135.48688861    47.95276248
 Q    106 105 104     3.261977927577   114.39590632   118.36180655
 Q    110 106 105     1.576483428394    19.72210351    41.99682941
 Q    110 106 105     0.854224794770    39.04206528    69.49300314
 Q    110 106 105     4.897775005041    92.92874610   269.81527208
 Q    113 110 106     1.499966666296   150.87808615    34.32766303
 Q    114 113 110     0.820609529557    25.36781701   128.13051759
 Q     86  25  23     1.756872220738   121.54449674   134.01426186
 Q    116  86  25     1.684577098265   155.82841927   261.31133371
 Q    117 116  86     0.891571646027    19.59954939   176.94924495
 Q     90  89  35     3.324349560440   160.87079985   141.61559820
 Q    119  90  89     1.537205256301   145.79494467   207.47559229
 Q    120 119  90     0.826135582093    25.82598456   146.41022515
 Q     81  80  19     3.541934499677   127.34550963   122.35945172
 Q    122  81  80     1.609285555767    72.00097166   242.90965696
 Q    122  81  80     0.866487160897    56.08520948   261.36010954
 Q     36  35   2     4.823214695615   155.94345968   175.49548877
 Q    125  36  35     1.529346265566    79.85793738    47.05848474
 Q    125  36  35     0.840773453434   104.80889225    47.43104547
 Q    104 100  99     5.102754158295   161.66969022   203.78669890
 Q    128 104 100     1.525155729754    75.77116644   269.14022147
 Q    129 128 104     0.819878039711    25.33241524    85.33110806
 Q     54  53  27     8.157536392809   104.80285076   186.31856504
 Q    131  54  53     1.605272562526    76.90994835   227.42795269
 Q    131  54  53     0.865678924313    98.76341341   220.11257946
 Q     65  27  26     1.765077901964    86.12042004   347.59061343
 Q    134  65  27     1.470578117612   145.69643955    50.34543034
 Q    134  65  27     0.811603351398   170.79617698    15.19218334
 Q     68  18  17     3.727438798961   114.19881348   155.03214817
 Q    137  68  18     1.634166454190    96.59042180    39.19575981
 Q    138 137  68     0.864522989862    21.01567840   163.05034667
 Q     97  96  95     1.917524445737    99.28972150   221.49825827
 Q    140  97  96     1.563617600310   145.43403191   359.10079278
 Q    141 140  97     0.846345083285    23.16117386   165.74150278
 Q    119  90  89     2.924944443917   102.44472774    52.06132550
 Q    143 119  90     1.494724054801    40.42292287   223.09559332
 Q    144 143 119     0.830963296422    27.29161628   129.76902822
 Q     49  47  30     3.116472364710   115.17288963   203.76180172
 Q    146  49  47     1.478005412710    98.18024298    12.73062551
 Q    146  49  47     0.800499843848    87.98770571    36.23063272
 Q    123 122  81     2.551568145279    74.20489603   212.25868014
 Q    149 123 122     1.596088969951    87.26820279   145.56975304
 Q    149 123 122     0.863597128295    98.65772341   125.11343642
 Q     80  19  17     3.299696955782   143.79212407   219.43033190
 Q    152  80  19     1.602841227321    60.41998705   175.00768964
 Q    152  80  19     0.867870958150    83.27806736   174.68325629
 Q    122  81  80     2.673219033300    66.47427899    25.03619718
 Q    155 122  81     1.499499916639    51.66682756   278.09952454
 Q    156 155 122     0.825408989532    25.74945137   187.10931972
 Q    117 116  86     2.485095571603   145.94303721   311.14275060
 Q    158 117 116     1.553737429555    72.17734477   223.75651849
 Q    158 117 116     0.829819257429    50.44985575   212.40276810
 Q    152  80  19     5.406930737489    96.35235868    46.01615847
 Q    161 152  80     1.527645246777    76.06464576    15.02740165
 Q    161 152  80     0.829035584279    79.68295126    40.92529241
 Q    135 134  65     3.618369798680    89.20747450    99.63493175
 Q    164 135 134     1.401178075763    80.62588038   286.02105960
 Q    164 135 134     0.803305670340    70.23760042   256.39567143
 Q     63  62  40     1.981766888410   103.12987282     0.43117343
 Q    167  63  62     1.580316424011   160.87716094    40.66304408
 Q    167  63  62     0.854224794770   142.28660430     6.56551852
 Q    145 144 143     2.096807096516   113.53341265   225.90501397
 Q    170 145 144     1.513472827638   136.83025512   180.14877322
 Q    170 145 144     0.824439203338   161.14217432   170.86853144
 Q    155 122  81     5.611675329169   113.07449802   192.80733901
 Q    173 155 122     1.524598307752    49.91954174   272.16011882
 Q    173 155 122     0.818413098624    45.29927620   239.12616543
 Q    135 134  65     2.209479576733   117.69062979    54.18455631
 Q    176 135 134     1.653209000701    93.17641967   205.72432247
 Q    177 176 135     0.888763185556    22.82051375    34.41938298
 Q     92  45  44     3.540112992547    82.78792934    72.80849420
 Q    179  92  45     1.507348665704    90.74947922    56.74512023
 Q    180 179  92     0.811541742611    26.36869928   226.01525736
 Q    142 141 140     4.553207660540   117.72001380   224.97994450
 Q    182 142 141     1.512183851256   132.58886141   221.48730630
 Q    182 142 141     0.819817052762   110.48274276   205.40021097
 Q     52  50  37     2.415512368008    87.08547289   168.58825573
 Q    185  52  50     1.524795068198   133.12114781   210.06826667
 Q    186 185  52     0.821827232452    24.45463958   242.06605017
 Q    173 155 122     2.308137777517   128.36090049    45.49434798
 Q    188 173 155     1.534861557275    62.06928478    82.72238669
 Q    188 173 155     0.827345151675    58.83290204   109.72253543
 Q    177 176 135     2.574451397871   131.34952574    28.55730813
 Q    191 177 176     1.489966442575   171.05549684   144.09038771
 Q    191 177 176     0.810617048920   161.95081539     0.55208042
 Q    102 101  61     3.241743358133   164.19386104   141.95051620
 Q    194 102 101     1.593078780224   149.00400387   359.47018189
 Q    194 102 101     0.849588135510   154.99485170    47.15204272
 Q     81  80  19     2.488593980544   142.57350878   288.73952493
 Q    197  81  80     1.617467155772    71.27501509   214.59231338
 Q    198 197  81     0.869079973305    23.15196438    55.33176399
 Q     93  92  45     2.155295803364    94.74404428   192.58161621
 Q    200  93  92     1.569012428249   117.06365783   178.52355492
 Q    201 200  93     0.834326075345    24.27753222   292.05269900
 Q     54  53  27     3.652533367404    86.99015478   158.81229279
 Q    203  54  53     1.610310529060   133.32695455    66.99422216
 Q    204 203  54     0.852173691216    22.54435017   106.62910200
 Q     50  37  35     2.145530237494   114.62696101    91.60143081
 Q    206  50  37     1.606331223627   143.95131767   206.20029323
 Q    206  50  37     0.850058821494   135.15836520   176.46115023
 Q    171 170 145     2.902085457046   152.64575350    29.90775880
 Q    209 171 170     1.547126368465    59.70702048   278.95134434
 Q    209 171 170     0.851234397801    34.62609173   274.93068403
 Q     74  33  32     1.878430195669    86.23453873    69.78210774
 Q    212  74  33     1.610745169169   154.92883156   213.77102290
 Q    213 212  74     0.866314030823    22.60617717   191.39397634
 Q    120 119  90     3.136909306945   100.84516510   230.34243259
 Q    215 120 119     1.648787433237    51.98538736   105.18783162
 Q    216 215 120     0.877781293945    21.61527079   267.47824010
 Q     68  18  17     1.808452377034   132.82738057   130.40635488
 Q    218  68  18     1.596182946908   155.20902124   250.28945325
 Q    219 218  68     0.848999411072    22.98158356   115.05503842
 Q    201 200  93     3.097127701597   163.21106421    70.74067410
 Q    221 201 200     1.576071064388    71.14634440   191.47288173
 Q    222 221 201     0.838331676605    23.59597646   122.61433208
 Q    164 135 134     3.471483832600   129.03191267     0.40183385
 Q    224 164 135     1.588741640419   113.42732637   291.59540203
 Q    224 164 135     0.866314030823   125.76245179   268.12603522
 Q    120 119  90     2.434851124812   109.68045116   178.24799366
 Q    227 120 119     1.481148203253   156.66137448   159.22001432
 Q    227 120 119     0.829517932296   139.66486408   117.83427639
 Q    149 123 122     2.177842969546    83.88133869   266.01358386
 Q    230 149 123     1.540908822741    89.15313025    87.31674054
 Q    230 149 123     0.838450952650    65.89028378    97.15551434
 Q     51  50  37     2.518451905437   122.35854513   170.95519995
 Q    233  51  50     1.575404709908    73.83187532   183.36555462
 Q    233  51  50     0.852760224213    61.34090297   160.05201888
 Q    224 164 135     2.314843407231    41.94742351    22.06225645
 Q    236 224 164     1.534503176927   107.78355351    64.41400709
 Q    236 224 164     0.829698740508    91.37239759    44.02876883
 Q    114 113 110     3.318855224321    84.42757489   248.28500769
 Q    239 114 113     1.450896274721    46.26404833   113.40237074
 Q    240 239 114     0.810308583195    26.73395597   251.61225281
 Q    233  51  50     3.116472364710   159.82672201   126.67623176
 Q    242 233  51     1.568088007734    47.94280480   228.99659721
 Q    242 233  51     0.849176071260    70.39885915   223.10922822
 Q    113 110 106     2.583389246707    47.08803970   329.44849275
 Q    245 113 110     1.491341677819    66.53189306   226.29839174
 Q    245 113 110     0.812096053432    69.30222341   253.91464797
 Q    146  49  47     2.539409380151    62.54959870   286.32846419
 Q    248 146  49     1.495493229674   138.74224060   130.96012628
 Q    249 248 146     0.820914124620    26.56116724   320.17142235
 Q    202 201 200     2.045018337326   112.88804364   137.53525608
 Q    251 202 201     1.560576816437   174.94592400    74.22293253
 Q    252 251 202     0.831925477432    22.29821073   179.19037572
 Q    154 152  80     3.498642593921    93.42502592   118.95573643
 Q    254 154 152     1.547901805671    11.48068452    58.22479443
 Q    254 154 152     0.839880943944    34.76241209    49.28287159
 Q    150 149 123     3.020778045471   139.14730366   321.61721121
 Q    257 150 149     1.622189877912    92.27710163   113.37800306
 Q    258 257 150     0.863539228987    20.87207603   315.06997244
 Q    154 152  80     2.073499457439    88.11477312   212.15915409
 Q    260 154 152     1.545412566275   119.55490704    75.49619664
 Q    261 260 154     0.837496268648    23.69132761   217.04256804
 Q     56  13  10     2.250533270138    85.42499693   275.01133791
 Q    263  56  13     1.532253242777   141.39773739   148.65629154
 Q    264 263  56     0.837914076741    25.38845702   195.25115225
 Q    139 138 137     3.137722103692   125.18580373   225.06359837
 Q    266 139 138     1.534307661455    24.59922006    32.70383280
 Q    267 266 139     0.836540495135    24.92125017   190.95503249
 Q    255 254 256     2.937703184462    75.43943492   210.01943508
 Q    269 255 254     1.610310529060   136.75102214    54.17340159
 Q    270 269 255     0.855862138431    22.12708899   345.97239175
 Q    179  92  45     2.602825387920    61.94117875   324.18626290
 Q    272 179  92     1.627574883070    83.12908392   240.16587240
 Q    272 179  92     0.852115015711   102.80334129   249.51036246
 Q    203  54  53     2.438708674688    63.27978883     2.57278001
 Q    275 203  54     1.524270317234   117.48374326    49.06528540
 Q    275 203  54     0.841961994392   130.73852302    75.15329417
 Q    152  80  19     2.427694379447    61.55495923   314.27201584
 Q    278 152  80     1.583824485226   125.65706763   245.53460720
 Q    279 278 152     0.853111950450    23.60747909   124.50638627
 Q     36  35   2     2.180412804952   153.74528940    51.70226759
 Q    281  36  35     1.554123547212    85.63684028   245.24013220
 Q    281  36  35     0.848115558164    70.92967380   266.78547676
 Q    273 272 179     2.467833057563   142.96005780    20.58336403
 Q    284 273 272     1.561697794069    77.12452400   245.86091137
 Q    284 273 272     0.850999412456    70.82775699   269.38323501
 Q    204 203  54     3.545066995136   136.60194542    29.51886001
 Q    287 204 203     1.442636475346   115.07947865   284.07975364
 Q    287 204 203     0.795675813381    87.34014673   289.67670389
 Q     87  86  25     2.245217138720   129.35154407   234.68550793
 Q    290  87  86     1.631962009362    76.16316589   173.49234715
 Q    290  87  86     0.878976677734    63.44705962   193.44324710
 Q    196 194 102     1.915854900560    91.29197601    58.40878716
 Q    293 196 194     1.575499920660   143.49090427   302.26006617
 Q    294 293 196     0.836719785830    22.87255902   185.23749633
 Q    150 149 123     2.876908062487   125.65230141   121.63409969
 Q    296 150 149     1.501665741768    73.94060793   210.61613962
 Q    297 296 150     0.825590697622    25.81914296   352.10242953
 Q    240 239 114     2.268567830152   128.28279387   124.69764321
 Q    299 240 239     1.502963738751   122.34942666    32.45590048
 Q    299 240 239     0.823468275042   119.82849543    61.51055103
 Q    138 137  68     2.200113633429   130.95645156    30.67961724
 Q    302 138 137     1.492313639956    83.93847809   228.89303552
 Q    303 302 138     0.826075057123    25.68010967   307.86861634
 Q    297 296 150     2.181329869598   130.07234525   164.70116888
 Q    305 297 296     1.572323122008    71.06216473   142.06482013
 Q    306 305 297     0.834625664595    23.35274050    96.53124104
 Q    234 233  51     2.938179708595   139.27781501   295.32910513
 Q    308 234 233     1.564928113365   135.85572819    29.60113311
 Q    309 308 234     0.846226919922    23.42918317   157.64342834
 Q    219 218  68     4.232505168337    90.59961130   311.89091942
 Q    311 219 218     1.536847422485    39.82978393   299.54271205
 Q    312 311 219     0.841605608346    25.57412113    41.30945046
 Q    165 164 135     1.939123513343    95.42970379   236.96480631
 Q    314 165 164     1.485530208377   103.42905311   242.51265627
 Q    314 165 164     0.819084855189   124.91129913   228.17056894
 Q    312 311 219     2.793367143789   143.90943147   216.95688318
 Q    317 312 311     1.452583904633    67.81413459   202.29917905
 Q    318 317 312     0.794606821013    29.95978408   335.03018913
 Q    169 167  63     2.347466719679    91.77464732   280.56392094
 Q    320 169 167     1.512944149663   138.48829843   272.43472570
 Q    320 169 167     0.839166252896   146.37457431   229.70169445
 Q    166 164 135     2.159120191189    99.53804769   276.19374444
 Q    323 166 164     1.433945605663   142.53739920   237.01206898
 Q    323 166 164     0.781664889835   165.45249107   281.98968670
 Q    108 107  51     2.203497220330    77.67565109   245.34114672
 Q    326 108 107     1.535219853962    80.65849672   298.58004055
 Q    326 108 107     0.834625664595    80.72856377   273.12524739
 Q    194 102 101     2.087726035667    57.76936500   242.22464781
 Q    329 194 102     1.457189074897    82.89092490   297.22117123
 Q    329 194 102     0.814555093287    65.36715503   318.74715304
 Q    257 150 149     2.402228132380    85.40690213   294.67017295
 Q    332 257 150     1.509271347373    85.53427744   257.57197992
 Q    333 332 257     0.842140130857    26.70913714     7.80401317
 Q    122  81  80     2.269096736589   118.91191687    60.83686277
 Q    335 122  81     1.581549872751    61.06261679    54.75207329
 Q    336 335 122     0.864233764672    24.17053677   246.27468660
 Q    320 169 167     1.937343542070   121.16894411    93.89225403
 Q    338 320 169     1.547675676620   122.73985009     2.72177065
 Q    338 320 169     0.843445315358   145.10222431   349.71776843
 Q    148 146  49     2.225039325495   142.65476842    29.26712539
 Q    341 148 146     1.555667059496   150.63923052    37.29688874
 Q    341 148 146     0.839821409587   150.04381691   343.70554680
 Q    142 141 140     2.313892823793   105.24976783    97.89751131
 Q    344 142 141     1.511886239107   159.19351638    25.37367144
 Q    344 142 141     0.807279381627   168.08310553   117.50564442
 Q    132 131  54     2.497618866040   144.13540744     6.45386098
 Q    347 132 131     1.565151749831    73.94980610   173.65275789
 Q    348 347 132     0.835942581760    24.15690950    20.06217328
 Q    341 148 146     2.464670363355    84.45189422   177.67227477
 Q    350 341 148     1.514298517466    64.28505221   256.27543080
 Q    351 350 341     0.839583229942    26.10348020   138.76966595
 Q    303 302 138     4.473142072414   117.42237492   310.79553067
 Q    353 303 302     1.586883738653    62.92103486   249.80285887
 Q    354 353 303     0.851880273278    23.73421486   142.96809872
 Q    347 132 131     2.498519561660   144.61771746   352.75543576
 Q    356 347 132     1.507050098703    66.52733202    59.01962209
 Q    356 347 132     0.796555082841    41.75041923    68.17599487
 Q     57  56  13     2.242097232504    77.89576319   202.15255363
 Q    359  57  56     1.557594298911   129.69456884   201.98090148
 Q    359  57  56     0.834026378480   114.77428071   181.26554042
 Q    245 113 110     2.419008061169   124.19120318   119.76260727
 Q    362 245 113     1.494456422918    69.93653248   292.60691880
 Q    363 362 245     0.832466215531    26.26930503   348.40417156
 Q     96  95  62     2.055358849447   106.87595424   121.99633013
 Q    365  96  95     1.518189711466    87.04064143   260.20563639
 Q    366 365  96     0.822253002427    25.27838677   291.78713403
 Q    254 154 152     2.328390001696   120.95401591   208.85333780
 Q    368 254 154     1.581960808617    77.08762168   178.69734239
 Q    369 368 254     0.844393273303    23.66149078   306.84645814
 Q    259 258 257     1.947819293466    95.98565588   162.68341258
 Q    371 259 258     1.546641522784   144.48079052   336.88492211
 Q    371 259 258     0.816210757096   161.51427049    19.42686011
 Q    171 170 145     3.155455593096   111.22690839   200.49169002
 Q    374 171 170     1.546285872664   106.62890709   294.07196627
 Q    375 374 171     0.849646985518    25.07260735   218.74615001
 Q    147 146  49     2.521745427278   148.47880314   244.07634405
 Q    377 147 146     1.464581851588    67.46247759   101.26905610
 Q    377 147 146     0.825893455598    41.61797516   114.96752170
 Q     89  35   2     2.027929979067   131.61602764   124.41178570
 Q    380  89  35     1.494958193395   134.54172228   214.11361021
 Q    380  89  35     0.831925477432   156.33364136   243.96710707
 Q    309 308 234     2.469939270508   119.93602766   229.57685536
 Q    383 309 308     1.670359242798   174.00199978   203.86030374
 Q    384 383 309     0.903493220783    23.00850004   107.23143344
 Q    313 312 311     2.097760710853   135.73038159   130.42689014
 Q    386 313 312     1.574198208613   132.05456043   171.01361875
 Q    387 386 313     0.845813218152    25.36694938   173.00604900
 Q    192 191 193     3.286548341345    93.06935095   258.18649199
 Q    389 192 191     1.621974105835   169.85795165    23.20016712
 Q    389 192 191     0.879715863219   157.44067566   295.27761250
 Q    188 173 155     2.456440514240   116.54343915   344.30916084
 Q    392 188 173     1.470408106615   115.33502974    95.41382788
 Q    392 188 173     0.823164625090    88.02179456    90.24652102
 Q    354 353 303     2.093633205698   129.24398468   265.39668149
 Q    395 354 353     1.500199986668   150.02292294     4.87752808
 Q    395 354 353     0.831023465373   125.25601426   355.20621426
 Q    186 185  52     2.332166374854   167.89452139   311.59311226
 Q    398 186 187     1.571655178466    60.01409021    67.03879032
 Q    398 186 187     0.858137518117    63.75513803    93.99355881
 Q    252 251 253     4.533486517020   115.94674389   207.02954765
 Q    401 252 251     1.656924862509    22.69565186   199.46166391
 Q    402 401 252     0.880567998510    20.56018858    94.47013841
 Q    402 401 252     5.164387669414    99.85176047   224.05916353
 Q    404 402 401     1.627390549315    71.91342943   160.03349936
 Q    405 404 402     0.870000000000    22.14371851   344.06164196
 Q    180 179  92     2.674584079815   143.40039728    22.62723005
 Q    407 180 179     1.525450753056    57.08532339   159.62853624
 Q    408 407 180     0.840535543567    25.16484448    48.55770994
 Q     69  68  18     2.144061566280   154.01579213   329.98612730
 Q    410  69  68     1.557273257974    74.36246855   211.49808747
 Q    410  69  68     0.836420946653    60.19419336   192.20647527
 Q    129 128 104     2.522498761149   131.67454314   243.35335508
 Q    413 129 128     1.582308440223    63.82421450    70.33525852
 Q    413 129 128     0.834565755348    51.46564169    93.71899266
 Q     73  71  34     3.686041236883   116.19277688   221.17005097
 Q    416  73  71     1.562081944073    81.10611063    93.88173959
 Q    416  73  71     0.858836422143    76.90578856   118.82021200
 Q    143 119  90     2.410891951125    90.01787516    31.47072035
 Q    419 143 119     1.591822854466    79.04973177    81.10242273
 Q    420 419 143     0.865158944934    24.30668837    32.09644299
 Q    148 146  49     2.134853624959    94.51067203   129.87875836
 Q    422 148 146     1.569362928070   166.38405341   294.40606837
 Q    422 148 146     0.857088093489   152.25585979   358.97026526
 Q    349 348 347     2.727068022621    85.78888849   117.91034036
 Q    425 349 348     1.473940297298   105.48854919    45.27997234
 Q    426 425 349     0.805791536317    25.98761229   252.50909901
 Q     59  32  22     1.825650568975   109.00975065   113.61025379
 Q    428  59  32     1.636276260293   146.26646635   297.39486413
 Q    429 428  59     0.874642784227    21.83330834   179.76279986
 Q    223 222 221     2.155852499593   122.76833325   131.45082406
 Q    431 223 222     1.516673992656   159.04642044   299.46513877
 Q    431 223 222     0.810802072025   176.13783956   105.89074380
 Q    409 408 407     1.968374964279   106.12832998   106.27027254
 Q    434 409 408     1.570382119103   159.43403711    98.48146195
 Q    435 434 409     0.852525659438    24.40156800   120.60733331
 Q     63  62  40     2.296105398278   137.11906396   285.80353874
 Q    437  63  62     1.476787053031    80.62252594   180.73037958
 Q    438 437  63     0.820792300159    27.94478203   302.03996791
 Q    378 377 147     2.490582261239   163.17406678   171.70973447
 Q    440 378 377     1.602810032412    49.66686378   119.56713249
 Q    440 378 377     0.867928568489    39.21076885    89.22547670
 Q    336 335 122     2.088085247302   150.60332108   100.52404741
 Q    443 336 335     1.562625994920    80.15323647   303.38504123
 Q    444 443 336     0.826438140456    24.01800698   340.95498284
 Q    211 209 171     2.132604042011    95.45582635    58.39172280
 Q    446 211 209     1.492682149689   137.73564408     6.32872416
 Q    446 211 209     0.814923309275   133.92429586   329.70559313
 Q    136 134 135     2.110094784601   121.96771380   118.19621525
 Q    449 136 134     1.606735821472   155.35772552   182.36713528
 Q    449 136 134     0.868849814410   169.50759031   106.53326006
 Q    239 114 113     2.544091193334    82.58550534   231.63538861
 Q    452 239 114     1.650060604948    70.37092990   236.56344845
 Q    452 239 114     0.863539228987    51.97883458   224.85256315
 Q    237 236 224     3.410278580996    90.35693192    70.42538218
 Q    455 237 236     1.570382119103   119.79365721    19.97769816
 Q    455 237 236     0.837317144217   133.64994811    41.11335947
 Q    405 404 402     2.571380951940   144.10622309   211.81425968
 Q    458 405 404     1.588112086724    62.57298521   268.71347344
 Q    459 458 405     0.854049178912    22.58612992   345.73772405
 Q    261 260 154     2.385372088375   166.74662847    27.25060515
 Q    461 261 262     1.518584867566    76.49398360    92.31683100
 Q    461 261 262     0.829819257429    67.08248805   116.18132930
 Q    103 101  61     3.534671130388    94.57145069   148.18958870
 Q    464 103 101     1.579683512606    13.37568837   262.51809255
 Q    464 103 101     0.841783820229    35.71639231   236.32500607
 Q    458 405 404     2.135087820208   124.66427128    61.02115182
 Q    467 458 405     1.491241093854    75.14827982    97.75989525
 Q    467 458 405     0.819573059587    58.90616577   119.52277197
 Q    310 309 308     1.998499437078    85.74086455   232.37488746
 Q    470 310 309     1.578638654031   125.64144975   335.02179976
 Q    470 310 309     0.847466813510   148.83280489   335.69711939
 Q    231 230 149     2.231098384205   157.98295985   130.69921944
 Q    473 231 230     1.623668685416    66.13548663   118.76795371
 Q    473 231 230     0.869540108333    57.51320438   143.36012370
 Q    249 248 146     2.279407817833   123.61568757   207.39936923
 Q    476 249 248     1.522793485670   121.32345839   284.52206342
 Q    476 249 248     0.838689453850    99.52054165   301.48146611
 Q    233  51  50     2.003471986328   113.52789601   306.30332109
 Q    479 233  51     1.625392260348    85.35872973    77.52973846
 Q    479 233  51     0.872525071273    76.12153191    98.98620096
 Q    460 459 458     2.079951922521    89.46457226   233.04910430
 Q    482 460 459     1.454200811442   118.12030653   296.25504772
 Q    482 460 459     0.824984848346   146.06756561   303.70405986
 Q    175 173 155     1.889020910419    87.51615702   234.69710691
 Q    485 175 173     1.588363938145   138.18953058     0.17649008
 Q    486 485 175     0.855686858611    22.89153877   187.58271351
 Q    406 405 404     1.830956034426    95.99614072    92.35527778
 Q    488 406 405     1.538960688257   176.88273936   182.45368864
 Q    488 406 405     0.854341851954   155.85410005   304.19683868
 Q    130 129 128     2.068695240967    98.33279700   173.83022236
 Q    491 130 129     1.495259174859   140.48787041    70.74788697
 Q    492 491 130     0.822253002427    25.86685452   140.49755146
 Q    383 309 308     2.382981325986    73.14395172    93.23492672
 Q    494 383 309     1.509900658984    67.94088801    73.61290304
 Q    495 494 383     0.830602191184    25.55898048   336.35746285
 Q    308 234 233     2.226274915638    58.23731174   184.39132441
 Q    497 308 234     1.526335480817    72.21886998    68.62191816
 Q    497 308 234     0.838927887247    57.76535517    46.53943594
 Q    237 236 224     2.202135327358   135.74232647    38.20150210
 Q    500 237 236     1.558845726812    73.73946476   109.83972777
 Q    500 237 236     0.855862138431    70.80717656    84.38625979
 Q    424 422 148     2.066518811915    94.05344673   326.35243628
 Q    503 424 422     1.528528704343   145.73142148    95.43303440
 Q    504 503 424     0.827586853448    24.33478682   190.96368891
 Q     99  98  59     2.319439587487   105.07260510   295.90473016
 Q    506  99  98     1.579715164199   152.49134891    17.20130913
 Q    507 506  99     0.857263086806    24.74354069   332.68722766
 Q     85  83  31     2.665126638642   167.14004319   112.48077887
 Q    509  85  83     1.556791572434    62.47534546   147.17164623
 Q    509  85  83     0.833546639367    40.01497860   155.40323480
 Q    420 419 143     2.231165614651   107.86416450   236.85308556
 Q    512 420 419     1.616075493286    53.65939101   147.89909074
 Q    513 512 420     0.847879708449    21.98461292    66.40775921
 Q    192 191 193     2.241361193561   147.12669958   255.05546592
 Q    515 192 191     1.562369994592   105.84624573    68.23777948
 Q    515 192 191     0.835523787812   102.42076605    44.99123528
 Q    101  61  59     2.234860174597    71.65703841   286.77960356
 Q    518 101  61     1.502997005985    87.99022002    64.82837116
 Q    519 518 101     0.814739222083    25.77697397    39.77366816
 Q    290  87  86     1.984439467457   130.26678725    73.43572318
 Q    521 290  87     1.631992647042    86.76071581   306.79039600
 Q    522 521 290     0.865852181380    22.05086977   301.27866799
 Q    310 309 308     1.832812047101   121.26710028   139.40055824
 Q    524 310 309     1.577149327109   148.52818793    18.85781121
 Q    525 524 310     0.850235261560    22.97254938   139.61989392
 Q    282 281  36     2.060897862583   152.75296861   143.74253913
 Q    527 282 281     1.512150786132    79.37874798   211.55891375
 Q    528 527 282     0.826438140456    26.59218943   282.33001548
 Q    138 137  68     2.736713357296   110.88601552   254.51202805
 Q    530 138 137     1.583350877096    72.85750938   282.32786052
 Q    531 530 138     0.854283325367    23.00029404   216.10431657
 Q    215 120 119     2.487026336813   127.84331599   315.54792944
 Q    533 215 120     1.489865765765    67.66176105   313.97114654
 Q    533 215 120     0.814186710773    91.81121725   321.09880046
 Q    326 108 107     2.296366695456   109.83699139   102.56841796
 Q    536 326 108     1.549838701285    79.32272514   331.33431870
 Q    537 536 326     0.853346354067    25.24862217    41.00288565
 Q    321 320 169     2.391589429647   120.93013128   125.42482751
 Q    539 321 320     1.454819576442   144.51765772    13.34508181
 Q    539 321 320     0.812588456723   123.48154015    39.65397423
 Q    269 255 254     2.392070233083   100.32256165   235.58302370
 Q    542 269 255     1.548450838742    65.62276072    31.26882621
 Q    542 269 255     0.841546195999    49.15337002     9.84671606
 Q    143 119  90     2.094803093372   152.19019269    20.03552819
 Q    545 143 119     1.515057754675    88.60255650   201.52452063
 Q    545 143 119     0.830602191184   109.15081127   217.36796197
 Q    192 191 193     2.283287104155   138.88364177    93.53533309
 Q    548 192 191     1.485967698168    76.15509728    80.63399464
 Q    549 548 192     0.815720540381    25.70288080    65.91339700
 Q    477 476 249     1.931346680428   169.93724497   234.84206673
 Q    551 477 478     1.526466507985    88.29728035   175.13796583
 Q    551 477 478     0.833606621855    66.31279553   185.26459994
 Q    520 519 518     2.088372572124   116.83551796   142.00644810
 Q    554 520 519     1.591163096606   144.54878010   124.12210268
 Q    554 520 519     0.857029754443   165.70753614   149.36126505
 Q     75  74  33     2.228497251513    83.16153675   252.13579280
 Q    557  75  74     1.445579468587   167.76504983   287.92281709
 Q    558 557  75     0.825287828579    29.44641239   180.85331440
 Q    244 242 233     1.937369350434    90.32737286   260.61827027
 Q    560 244 242     1.564097183681   137.23972263   121.35634295
 Q    560 244 242     0.845754101379   160.75787079   128.27945056
 Q    448 446 211     2.080024038323   112.96648785   229.64805082
 Q    563 448 446     1.536359332969   118.58900386   322.62323855
 Q    563 448 446     0.854868410927   143.84946229   310.41075404
 Q    403 402 401     1.957396229689   103.06379664   199.52890583
 Q    566 403 402     1.555827753962   143.40702599   338.92180084
 Q    566 403 402     0.829156197589   164.37369664     4.69745709
 Q    512 420 419     2.274840653760   123.78907701   331.68453897
 Q    569 512 420     1.507746663070    93.01662375   128.41142674
 Q    569 512 420     0.821035931004    70.16313956   117.36647766
 Q    191 177 176     2.588358553215    66.10660960   215.60145592
 Q    572 191 177     1.498866238195    73.73500947   289.37245746
 Q    572 191 177     0.804611707596    59.59610397   311.98657810
 Q    162 161 152     2.335165946994   139.63620595   223.80909014
 Q    575 162 161     1.595587666034   104.36810590   106.19924994
 Q    575 162 161     0.851704173995    83.77382501   114.19520929
 Q    397 395 354     1.940335022619   134.95056483    15.91534292
 Q    578 397 395     1.491442255000   156.95712814   150.83778863
 Q    579 578 397     0.825893455598    26.74450306   210.94485902
 Q    508 507 506     1.885232081204    94.61733265   110.25930620
 Q    581 508 507     1.623391511620   142.66842162   309.15702932
 Q    581 508 507     0.865447860937   164.27419015   307.99666955
 Q    489 488 490     2.108293148497   116.88097765   184.20816744
 Q    584 489 488     1.618301578817    84.81054142   174.53879968
 Q    585 584 489     0.868389313615    21.49226798    13.85503165
 Q    209 171 170     2.230896680709    51.50132459   100.94251796
 Q    587 209 171     1.564736399525   102.48083698   112.18622847
 Q    588 587 209     0.833186653758    22.69191725   173.56526522
 Q    471 470 310     2.379873946242   125.59412398   338.39803381
 Q    590 471 470     1.501932089011    72.73087970   143.45788962
 Q    590 471 470     0.832466215531    53.75651851   122.87464422
 Q    152  80  19     2.154205189855    70.58184650    40.35787046
 Q    593 152  80     1.437428259079    86.39131980   223.99776556
 Q    594 593 152     0.788733161468    27.76653394    79.14824907
 Q    277 275 203     2.245194869048    85.89260176   201.22404190
 Q    596 277 275     1.474788120375   140.67734589    45.13062759
 Q    596 277 275     0.817373843477   163.34776937    14.10492025
 Q    437  63  62     2.228497251513    91.57903879   339.37881725
 Q    599 437  63     1.593361227092    87.59179759   231.95089595
 Q    599 437  63     0.861858457057    65.19409480   233.50059319
 Q    270 269 255     1.896444040830   151.89222128   101.95156582
 Q    602 270 269     1.612885612807   106.10515786   119.97079423
 Q    602 270 269     0.855219270129    89.28637884   134.82223647
 Q    109 107  51     2.008506908129   102.66789550    35.93359779
 Q    605 109 107     1.552095357895   130.26870922   260.08069011
 Q    606 605 109     0.859883713068    27.09973291   169.20174948
 Q    258 257 150     2.392028427925    84.58473482   186.97281666
 Q    608 258 257     1.544053107895    78.19349579   304.36261525
 Q    608 258 257     0.839404550857   103.35829422   297.07476842
 Q    226 224 164     2.018068383381   107.54061404   325.89829168
 Q    611 226 224     1.519012837339   129.56349601   161.81317696
 Q    611 226 224     0.843682404700   153.22804265   182.82774719
 Q    418 416  73     1.940566927472   107.09797511    27.73841508
 Q    614 418 416     1.511357006137   151.73947176   149.60131114
 Q    615 614 418     0.826135582093    24.78227866   179.04475879
 Q    542 269 255     1.969416157139   128.53645026   206.41302411
 Q    617 542 269     1.535219853962   114.46835910   253.25335503
 Q    618 617 542     0.833126641034    25.22137664    40.52843744
 Q    260 154 152     2.817161692200    89.58215002   202.31097595
 Q    620 260 154     1.526630276131    96.41070318    55.90919328
 Q    620 260 154     0.835523787812    90.15091911    80.26729459
 Q    106 105 104     1.992736811523    93.62760524   236.60295203
 Q    623 106 105     1.513406752991   131.75050566   175.14025059
 Q    624 623 106     0.832526275862    24.86010608   182.72728782
 Q    615 614 418     2.184422120379    82.81365042   260.68329420
 Q    626 615 614     1.555827753963   141.13155159     2.78173496
 Q    626 615 614     0.844452485342   163.61215063    26.46085199
 Q    108 107  51     1.902918810670   116.30597283   182.72840345
 Q    629 108 107     1.530228741071   137.25363827   263.32562689
 Q    630 629 108     0.841427358719    25.26616814   317.39813938
 Q    392 188 173     2.250444400557   158.19591086   345.82824203
 Q    632 392 188     1.495660389260    87.39296770    55.43390333
 Q    633 632 392     0.807836617145    25.46119705   136.76787603

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.074485542071     0.00000000     0.00000000
 H      1   2   0     2.091885006626   111.67366193     0.00000000
 C      1   2   3     2.931695568779   113.23261051   247.04358436
 H      4   1   2     2.052594047364   115.61865631   290.07794511
 H      4   1   2     2.018206278038   115.19013655    45.00887014
 C      4   1   2     2.998001525886   111.76933225   167.23787227
 H      7   4   1     2.026593619080   111.90750742    43.66340412
 H      7   4   1     2.054680724332   113.05432928   290.59310803
 C      7   4   1     2.957949630485   118.03065178   168.45600129
 H     10   7   4     2.046757481653   105.62760687   315.85954072
 H     10   7   4     2.017144343591   113.63324582   204.20148539
 O     10   7   4     2.773458799239   116.41521970    73.70102352
 H     13  10   7     1.913108563639   106.36358179   319.88746929
 O      1   2   3     2.659281809941   105.35631764   125.72812743
 H     15   1   2     1.798816797441   102.70914892    45.58069959
 O     12  10   7     4.846180471911   142.61953058   106.59651095
 H     17  12  10     1.827082765578   127.20900734   228.80282717
 H     17  12  10     1.834689548177    76.73967061   121.96384992
 O     16  15   1     6.259017154523    96.00810389   121.98061007
 H     20  16  15     1.827669026709   140.29258215   300.66582412
 H     20  16  15     1.784866090971    59.97399124    23.33657186
 O     16  15   1     4.154733845409   154.14297956   238.05382575
 H     23  16  15     1.882246914945   104.02475360    40.45400502
 H     23  16  15     1.800800933051   121.80832116   273.16246171
 O     14  13  10     3.887970879207   164.35352927   188.59940283
 H     26  14  13     1.781662020458    88.16837017   151.62335517
 H     26  14  13     1.800800933051    84.40651583   256.84175147
 O     28  26  14     4.267435103936   158.16650187   261.33210794
 H     29  28  26     1.897081750253    94.39686889   177.55719948
 H     29  28  26     1.855495522147   132.17830847    66.46159321
 O     22  20  16     4.136774096017   171.66962653   154.47765138
 H     32  22  20     1.838189753995    98.98884787   206.10117901
 H     32  22  20     1.850195334545   121.09430159   316.01361514
 O      2   1   3     3.761029782094   152.35971547    64.74696096
 H     35   2   1     1.922511932698   133.31430877   152.27457748
 H     35   2   1     1.794045918984   120.37745581   342.85731229
 O     23  16  15     4.880069103304    95.73847378   171.47295281
 H     38  23  16     1.803179013893     8.66871693   335.82986164
 H     38  23  16     1.796134737605   108.74801232    52.17059374
 O      9   7   4     5.765306367862   145.23332057   158.30293999
 H     41   9   7     1.882436628892    78.26709305   112.53222298
 H     41   9   7     1.857899699892    71.05529111   227.52928703
 O     24  23  16     3.390623704828   175.36698280    71.44661920
 H     44  24  23     1.838966672776   136.46010844   133.55764980
 H     44  24  23     1.801197497895    93.26492689    12.67876104
 O     30  29  28     3.641095755030   177.27655043   128.31453893
 H     47  30  29     1.779154825469    97.00393007    65.73319031
 H     47  30  29     1.824442259198   114.42484646   171.63247268
 O     37  35   2     3.529996278576   168.66123751    19.84183270
 H     50  37  35     1.798717533208    81.81949318   234.83902233
 H     50  37  35     1.774029160470    98.84694701   335.05782050
 O     27  26  14     4.853433335701    82.27950601   262.88638350
 H     53  27  26     1.834689548177    35.15102467   351.03492406
 H     53  27  26     1.838481137012    99.72556900   258.33624800
 O     13  10   7     5.441426944319   123.84006757   121.08730812
 H     56  13  10     1.825225029698   115.26660685    13.12901740
 H     56  13  10     1.805949483722    12.88799156    32.39363199
 O     32  22  20     5.234132047996   107.88417153    57.51868304
 H     59  32  22     1.852895506385    15.09441566    15.17651483
 H     59  32  22     1.860972515223    99.38096017   229.72310236
 O     40  38  23     3.840563279365   170.42977614    52.02870131
 H     62  40  38     1.790758567027   140.89106342   178.65562958
 H     62  40  38     1.831182651919   101.39222983   301.61709531
 O     27  26  14     4.830939886561   162.70024082   202.60171925
 H     65  27  26     1.823659152709   128.08946469   106.06012314
 H     65  27  26     1.884616966647   115.18188914   250.58229963
 O     18  17  12     3.561419404409   169.63269327   106.36110705
 H     68  18  17     1.945683905311    84.94722343    30.50017578
 H     68  18  17     1.875594837590    88.52343241   282.80997156
 O     34  32  22     3.674679245832   162.38413935   150.19934761
 H     71  34  32     1.830695051684    94.42061309   132.35651201
 H     71  34  32     1.794145441682    98.20558437   236.35915566
 O     33  32  22     5.634205078881   129.61678122    82.80880205
 H     74  33  32     1.821013682028    54.66902821   230.05120840
 H     74  33  32     1.751032920835   107.34238345   327.01286529
 O     21  20  16     3.218697915136   163.48893040   279.98934469
 H     77  21  20     1.776342565886   138.04152758   312.26328146
 H     77  21  20     1.790858272412   113.59523156   133.97752535
 O     19  17  12     3.431869609820   151.41776538   269.18415398
 H     80  19  17     1.875118786201    85.22520347   307.04232161
 H     80  19  17     1.843911834761   115.36458286    50.79577595
 O     31  29  28     3.678078984168   163.36336492   105.89160057
 H     83  31  29     1.806740266238   125.20855297    40.49699188
 H     83  31  29     1.784866090971   134.67422805   228.27657727
 O     25  23  16     3.932310765388   133.43688171   310.39014472
 H     86  25  23     1.838966672776   102.54958782   289.33674878
 H     86  25  23     1.849809273959   109.52260001    34.06941663
 O     35   2   1     5.140124559022    75.75616707   265.94903073
 H     89  35   2     1.809110539827   115.69637802   329.85165819
 H     89  35   2     1.854725527084     6.88607370   325.94073299
 Q     45  44  24     8.204632902210   139.60914904   291.34299960
 Q     92  45  44     2.928100002615    17.74297368   249.28547159
 Q     92  45  44     1.599583687422    38.52899387   284.75855366
 Q     62  40  38     6.020668648942   112.55089200    43.76886934
 Q     95  62  40     3.013505922028   122.24857207   219.94285803
 Q     96  95  62     1.595224379236    23.36169788   251.80480569
 Q     59  32  22     6.984781594372   138.54953954   127.07611822
 Q     98  59  32     3.046916034243   130.16909209   142.15652638
 Q     99  98  59     1.637096264228    21.83500732   169.01687823
 Q     61  59  32     8.438637591323   106.03064004   280.25944813
 Q    101  61  59     3.049024951231    66.77198121   153.49494282
 Q    101  61  59     1.623955479690    88.95032819   154.42862690
 Q    100  99  98     7.852420368225   118.28681897   193.34503056
 Q    104 100  99     3.089283224572    50.72697366    69.72420579
 Q    105 104 100     1.627689473009    21.45722387   228.50903076
 Q     51  50  37     4.169576977391   109.64316021   242.77890984
 Q    107  51  50     2.902129644795   152.32980565    17.65840061
 Q    107  51  50     1.588269567161   135.48688861    47.95276248
 Q    106 105 104     6.164244938017   114.39590632   118.36180655
 Q    110 106 105     2.979121934329    19.72210351    41.99682941
 Q    110 106 105     1.614250918921    39.04206528    69.49300314
 Q    110 106 105     9.255453425091    92.92874610   269.81527208
 Q    113 110 106     2.834526209311   150.87808615    34.32766303
 Q    114 113 110     1.550727273749    25.36781701   128.13051759
 Q     86  25  23     3.320007349488   121.54449674   134.01426186
 Q    116  86  25     3.183389367197   155.82841927   261.31133371
 Q    117 116  86     1.684826239761    19.59954939   176.94924495
 Q     90  89  35     6.282110242654   160.87079985   141.61559820
 Q    119  90  89     2.904896946033   145.79494467   207.47559229
 Q    120 119  90     1.561169999643    25.82598456   146.41022515
 Q     81  80  19     6.693286188676   127.34550963   122.35945172
 Q    122  81  80     3.041108971675    72.00097166   242.90965696
 Q    122  81  80     1.637423432655    56.08520948   261.36010954
 Q     36  35   2     9.114554859817   155.94345968   175.49548877
 Q    125  36  35     2.890045605855    79.85793738    47.05848474
 Q    125  36  35     1.588831567662   104.80889225    47.43104547
 Q    104 100  99     9.642807887906   161.66969022   203.78669890
 Q    128 104 100     2.882126640815    75.77116644   269.14022147
 Q    129 128 104     1.549344958270    25.33241524    85.33110806
 Q     54  53  27    15.415509709904   104.80285076   186.31856504
 Q    131  54  53     3.033525513473    76.90994835   227.42795269
 Q    131  54  53     1.635896086859    98.76341341   220.11257946
 Q     65  27  26     3.335513839747    86.12042004   347.59061343
 Q    134  65  27     2.778989900825   145.69643955    50.34543034
 Q    134  65  27     1.533708063514   170.79617698    15.19218334
 Q     68  18  17     7.043838510989   114.19881348   155.03214817
 Q    137  68  18     3.088127055660    96.59042180    39.19575981
 Q    138 137  68     1.633711687318    21.01567840   163.05034667
 Q     97  96  95     3.623596057543    99.28972150   221.49825827
 Q    140  97  96     2.954809042766   145.43403191   359.10079278
 Q    141 140  97     1.599360422199    23.16117386   165.74150278
 Q    119  90  89     5.527343955937   102.44472774    52.06132550
 Q    143 119  90     2.824619109358    40.42292287   223.09559332
 Q    144 143 119     1.570293057577    27.29161628   129.76902822
 Q     49  47  30     5.889279273236   115.17288963   203.76180172
 Q    146  49  47     2.793025454475    98.18024298    12.73062551
 Q    146  49  47     1.512725475119    87.98770571    36.23063272
 Q    123 122  81     4.821765006614    74.20489603   212.25868014
 Q    149 123 122     3.016171038580    87.26820279   145.56975304
 Q    149 123 122     1.631962062519    98.65772341   125.11343642
 Q     80  19  17     6.235523571363   143.79212407   219.43033190
 Q    152  80  19     3.028930955795    60.41998705   175.00768964
 Q    152  80  19     1.640038430487    83.27806736   174.68325629
 Q    122  81  80     5.051651868924    66.47427899    25.03619718
 Q    155 122  81     2.833644180285    51.66682756   278.09952454
 Q    156 155 122     1.559796938692    25.74945137   187.10931972
 Q    117 116  86     4.696150046950   145.94303721   311.14275060
 Q    158 117 116     2.936138225882    72.17734477   223.75651849
 Q    158 117 116     1.568131137195    50.44985575   212.40276810
 Q    152  80  19    10.217618318934    96.35235868    46.01615847
 Q    161 152  80     2.886831146195    76.06464576    15.02740165
 Q    161 152  80     1.566650209562    79.68295126    40.92529241
 Q    135 134  65     6.837727970757    89.20747450    99.63493175
 Q    164 135 134     2.647842828048    80.62588038   286.02105960
 Q    164 135 134     1.518027718768    70.23760042   256.39567143
 Q     63  62  40     3.744996680369   103.12987282     0.43117343
 Q    167  63  62     2.986365246319   160.87716094    40.66304408
 Q    167  63  62     1.614250918921   142.28660430     6.56551852
 Q    145 144 143     3.962391168078   113.53341265   225.90501397
 Q    170 145 144     2.860049155368   136.83025512   180.14877322
 Q    170 145 144     1.557964308376   161.14217432   170.86853144
 Q    155 122  81    10.604529524611   113.07449802   192.80733901
 Q    173 155 122     2.881073265891    49.91954174   272.16011882
 Q    173 155 122     1.546576620814    45.29927620   239.12616543
 Q    135 134  65     4.175311298518   117.69062979    54.18455631
 Q    176 135 134     3.124112253459    93.17641967   205.72432247
 Q    177 176 135     1.679519018613    22.82051375    34.41938298
 Q     92  45  44     6.689844039050    82.78792934    72.80849420
 Q    179  92  45     2.848476166512    90.74947922    56.74512023
 Q    180 179  92     1.533591639780    26.36869928   226.01525736
 Q    142 141 140     8.604315509293   117.72001380   224.97994450
 Q    182 142 141     2.857613343013   132.58886141   221.48730630
 Q    182 142 141     1.549229709639   110.48274276   205.40021097
 Q     52  50  37     4.564656848635    87.08547289   168.58825573
 Q    185  52  50     2.881445089247   133.12114781   210.06826667
 Q    186 185  52     1.553028398733    24.45463958   242.06605017
 Q    173 155 122     4.361748278864   128.36090049    45.49434798
 Q    188 173 155     2.900467996733    62.06928478    82.72238669
 Q    188 173 155     1.563455754893    58.83290204   109.72253543
 Q    177 176 135     4.865008087067   131.34952574    28.55730813
 Q    191 177 176     2.815628525200   171.05549684   144.09038771
 Q    191 177 176     1.531844221947   161.95081539     0.55208042
 Q    102 101  61     6.126007143330   164.19386104   141.95051620
 Q    194 102 101     3.010482604385   149.00400387   359.47018189
 Q    194 102 101     1.605488902743   154.99485170    47.15204272
 Q     81  80  19     4.702761081753   142.57350878   288.73952493
 Q    197  81  80     3.056569955021    71.27501509   214.59231338
 Q    198 197  81     1.642323138022    23.15196438    55.33176399
 Q     93  92  45     4.072918805948    94.74404428   192.58161621
 Q    200  93  92     2.965003790109   117.06365783   178.52355492
 Q    201 200  93     1.576647788791    24.27753222   292.05269900
 Q     54  53  27     6.902287759403    86.99015478   158.81229279
 Q    203  54  53     3.043045890492   133.32695455    66.99422216
 Q    204 203  54     1.610374894930    22.54435017   106.62910200
 Q     50  37  35     4.054464560910   114.62696101    91.60143081
 Q    206  50  37     3.035526093022   143.95131767   206.20029323
 Q    206  50  37     1.606378370348   135.15836520   176.46115023
 Q    171 170 145     5.484146731053   152.64575350    29.90775880
 Q    209 171 170     2.923645130967    59.70702048   278.95134434
 Q    209 171 170     1.608599887618    34.62609173   274.93068403
 Q     74  33  32     3.549718631502    86.23453873    69.78210774
 Q    212  74  33     3.043867241265   154.92883156   213.77102290
 Q    213 212  74     1.637096264228    22.60617717   191.39397634
 Q    120 119  90     5.927899497075   100.84516510   230.34243259
 Q    215 120 119     3.115756701869    51.98538736   105.18783162
 Q    216 215 120     1.658766251035    21.61527079   267.47824010
 Q     68  18  17     3.417479718833   132.82738057   130.40635488
 Q    218  68  18     3.016348629292   155.20902124   250.28945325
 Q    219 218  68     1.604376374786    22.98158356   115.05503842
 Q    201 200  93     5.852723157799   163.21106421    70.74067410
 Q    221 201 200     2.978342679290    71.14634440   191.47288173
 Q    222 221 201     1.584217278175    23.59597646   122.61433208
 Q    164 135 134     6.560153721948   129.03191267     0.40183385
 Q    224 164 135     3.002286597948   113.42732637   291.59540203
 Q    224 164 135     1.637096264228   125.76245179   268.12603522
 Q    120 119  90     4.601201802765   109.68045116   178.24799366
 Q    227 120 119     2.798964467898   156.66137448   159.22001432
 Q    227 120 119     1.567561715215   139.66486408   117.83427639
 Q    149 123 122     4.115526775127    83.88133869   266.01358386
 Q    230 149 123     2.911895672323    89.15313025    87.31674054
 Q    230 149 123     1.584442677234    65.89028378    97.15551434
 Q     51  50  37     4.759184382728   122.35854513   170.95519995
 Q    233  51  50     2.977083451816    73.83187532   183.36555462
 Q    233  51  50     1.611483281664    61.34090297   160.05201888
 Q    224 164 135     4.374420082579    41.94742351    22.06225645
 Q    236 224 164     2.899790756025   107.78355351    64.41400709
 Q    236 224 164     1.567903393219    91.37239759    44.02876883
 Q    114 113 110     6.271727452100    84.42757489   248.28500769
 Q    239 114 113     2.741796607950    46.26404833   113.40237074
 Q    240 239 114     1.531261306205    26.73395597   251.61225281
 Q    233  51  50     5.889279273236   159.82672201   126.67623176
 Q    242 233  51     2.963256888504    47.94280480   228.99659721
 Q    242 233  51     1.604710214160    70.39885915   223.10922822
 Q    113 110 106     4.881898173593    47.08803970   329.44849275
 Q    245 113 110     2.818227343181    66.53189306   226.29839174
 Q    245 113 110     1.534639135425    69.30222341   253.91464797
 Q    146  49  47     4.798788270397    62.54959870   286.32846419
 Q    248 146  49     2.826072639217   138.74224060   130.96012628
 Q    249 248 146     1.551302874999    26.56116724   320.17142235
 Q    202 201 200     3.864524596393   112.88804364   137.53525608
 Q    251 202 201     2.949062794012   174.94592400    74.22293253
 Q    252 251 202     1.572111316178    22.29821073   179.19037572
 Q    154 152  80     6.611476342983    93.42502592   118.95573643
 Q    254 154 152     2.925110494921    11.48068452    58.22479443
 Q    254 154 152     1.587144969153    34.76241209    49.28287159
 Q    150 149 123     5.708443217302   139.14730366   321.61721121
 Q    257 150 149     3.065494606473    92.27710163   113.37800306
 Q    258 257 150     1.631852648684    20.87207603   315.06997244
 Q    154 152  80     3.918346113394    88.11477312   212.15915409
 Q    260 154 152     2.920406514180   119.55490704    75.49619664
 Q    261 260 154     1.582638585926    23.69132761   217.04256804
 Q     56  13  10     4.252891535840    85.42499693   275.01133791
 Q    263  56  13     2.895538996661   141.39773739   148.65629154
 Q    264 263  56     1.583428128797    25.38845702   195.25115225
 Q    139 138 137     5.929435460330   125.18580373   225.06359837
 Q    266 139 138     2.899421285327    24.59922006    32.70383280
 Q    267 266 139     1.580832435739    24.92125017   190.95503249
 Q    255 254 256     5.551454481382    75.43943492   210.01943508
 Q    269 255 254     3.043045890492   136.75102214    54.17340159
 Q    270 269 255     1.617345050027    22.12708899   345.97239175
 Q    179  92  45     4.918627157586    61.94117875   324.18626290
 Q    272 179  92     3.075670791451    83.12908392   240.16587240
 Q    272 179  92     1.610264014296   102.80334129   249.51036246
 Q    203  54  53     4.608491515579    63.27978883     2.57278001
 Q    275 203  54     2.880453453637   117.48374326    49.06528540
 Q    275 203  54     1.591077584570   130.73852302    75.15329417
 Q    152  80  19     4.587677514015    61.55495923   314.27201584
 Q    278 152  80     2.992994521275   125.65706763   245.53460720
 Q    279 278 152     1.612147947925    23.60747909   124.50638627
 Q     36  35   2     4.120383060255   153.74528940    51.70226759
 Q    281  36  35     2.936867882510    85.63684028   245.24013220
 Q    281  36  35     1.602706134848    70.92967380   266.78547676
 Q    273 272 179     4.663528623031   142.96005780    20.58336403
 Q    284 273 272     2.951181134739    77.12452400   245.86091137
 Q    284 273 272     1.608155829669    70.82775699   269.38323501
 Q    204 203  54     6.699205747209   136.60194542    29.51886001
 Q    287 204 203     2.726187849210   115.07947865   284.07975364
 Q    287 204 203     1.503609378676    87.34014673   289.67670389
 Q     87  86  25     4.242845503366   129.35154407   234.68550793
 Q    290  87  86     3.083961258658    76.16316589   173.49234715
 Q    290  87  86     1.661025199021    63.44705962   193.44324710
 Q    196 194 102     3.620441074389    91.29197601    58.40878716
 Q    293 196 194     2.977263374062   143.49090427   302.26006617
 Q    294 293 196     1.581171246053    22.87255902   185.23749633
 Q    150 149 123     5.436568350570   125.65230141   121.63409969
 Q    296 150 149     2.837736996633    73.94060793   210.61613962
 Q    297 296 150     1.560140317219    25.81914296   352.10242953
 Q    240 239 114     4.286971915211   128.28279387   124.69764321
 Q    299 240 239     2.840189855454   122.34942666    32.45590048
 Q    299 240 239     1.556129519801   119.82849543    61.51055103
 Q    138 137  68     4.157612230687   130.95645156    30.67961724
 Q    302 138 137     2.820064085433    83.93847809   228.89303552
 Q    303 302 138     1.561055624025    25.68010967   307.86861634
 Q    297 296 150     4.122116061282   130.07234525   164.70116888
 Q    305 297 296     2.971260094627    71.06216473   142.06482013
 Q    306 305 297     1.577213930426    23.35274050    96.53124104
 Q    234 233  51     5.552354981489   139.27781501   295.32910513
 Q    308 234 233     2.957285553534   135.85572819    29.60113311
 Q    309 308 234     1.599137125804    23.42918317   157.64342834
 Q    219 218  68     7.998275628563    90.59961130   311.89091942
 Q    311 219 218     2.904220738120    39.82978393   299.54271205
 Q    312 311 219     1.590404112547    25.57412113    41.30945046
 Q    165 164 135     3.664412380066    95.42970379   236.96480631
 Q    314 165 164     2.807245257499   103.42905311   242.51265627
 Q    314 165 164     1.547846056750   124.91129913   228.17056894
 Q    312 311 219     5.278698893255   143.90943147   216.95688318
 Q    317 312 311     2.744985766299    67.81413459   202.29917905
 Q    318 317 312     1.501589275860    29.95978408   335.03018913
 Q    169 167  63     4.436069208688    91.77464732   280.56392094
 Q    320 169 167     2.859050098782   138.48829843   272.43472570
 Q    320 169 167     1.585794398803   146.37457431   229.70169445
 Q    166 164 135     4.080145851567    99.53804769   276.19374444
 Q    323 166 164     2.709764485643   142.53739920   237.01206898
 Q    323 166 164     1.477132570289   165.45249107   281.98968670
 Q    108 107  51     4.164006283280    77.67565109   245.34114672
 Q    326 108 107     2.901145079347    80.65849672   298.58004055
 Q    326 108 107     1.577213930426    80.72856377   273.12524739
 Q    194 102 101     3.945230450067    57.76936500   242.22464781
 Q    329 194 102     2.753688276898    82.89092490   297.22117123
 Q    329 194 102     1.539286047303    65.36715503   318.74715304
 Q    257 150 149     4.539553281400    85.40690213   294.67017295
 Q    332 257 150     2.852109508309    85.53427744   257.57197992
 Q    333 332 257     1.591414213705    26.70913714     7.80401317
 Q    122  81  80     4.287971403528   118.91191687    60.83686277
 Q    335 122  81     2.988696126638    61.06261679    54.75207329
 Q    336 335 122     1.633165130919    24.17053677   246.27468660
 Q    320 169 167     3.661048721833   121.16894411    93.89225403
 Q    338 320 169     2.924683172942   122.73985009     2.72177065
 Q    338 320 169     1.593880654966   145.10222431   349.71776843
 Q    148 146  49     4.204714962391   142.65476842    29.26712539
 Q    341 148 146     2.939784698009   150.63923052    37.29688874
 Q    341 148 146     1.587032465522   150.04381691   343.70554680
 Q    142 141 140     4.372623740214   105.24976783    97.89751131
 Q    344 142 141     2.857050937556   159.19351638    25.37367144
 Q    344 142 141     1.525536944836   168.08310553   117.50564442
 Q    132 131  54     4.719815643731   144.13540744     6.45386098
 Q    347 132 131     2.957708165209    73.94980610   173.65275789
 Q    348 347 132     1.579702543210    24.15690950    20.06217328
 Q    341 148 146     4.657551997133    84.45189422   177.67227477
 Q    350 341 148     2.861609483014    64.28505221   256.27543080
 Q    351 350 341     1.586582371224    26.10348020   138.76966595
 Q    303 302 138     8.453013474983   117.42237492   310.79553067
 Q    353 303 302     2.998775672426    62.92103486   249.80285887
 Q    354 353 303     1.609820415385    23.73421486   142.96809872
 Q    347 132 131     4.721517711783   144.61771746   352.75543576
 Q    356 347 132     2.847911956647    66.52733202    59.01962209
 Q    356 347 132     1.505270957153    41.75041923    68.17599487
 Q     57  56  13     4.236949735054    77.89576319   202.15255363
 Q    359  57  56     2.943426652699   129.69456884   201.98090148
 Q    359  57  56     1.576081443793   114.77428071   181.26554042
 Q    245 113 110     4.571262751357   124.19120318   119.76260727
 Q    362 245 113     2.824113358394    69.93653248   292.60691880
 Q    363 362 245     1.573133163095    26.26930503   348.40417156
 Q     96  95  62     3.884065332386   106.87595424   121.99633013
 Q    365  96  95     2.868962774007    87.04064143   260.20563639
 Q    366 365  96     1.553832987381    25.27838677   291.78713403
 Q    254 154 152     4.400019436167   120.95401591   208.85333780
 Q    368 254 154     2.989472682883    77.08762168   178.69734239
 Q    369 368 254     1.595672035869    23.66149078   306.84645814
 Q    259 258 257     3.680845023020    95.98565588   162.68341258
 Q    371 259 258     2.922728905413   144.48079052   336.88492211
 Q    371 259 258     1.542414798473   161.51427049    19.42686011
 Q    171 170 145     5.962946898701   111.22690839   200.49169002
 Q    374 171 170     2.922056824086   106.62890709   294.07196627
 Q    375 374 171     1.605600113141    25.07260735   218.74615001
 Q    147 146  49     4.765408237025   148.47880314   244.07634405
 Q    377 147 146     2.767658600212    67.46247759   101.26905610
 Q    377 147 146     1.560712446879    41.61797516   114.96752170
 Q     89  35   2     3.832232279206   131.61602764   124.41178570
 Q    380  89  35     2.825061567179   134.54172228   214.11361021
 Q    380  89  35     1.572111316178   156.33364136   243.96710707
 Q    309 308 234     4.667508788678   119.93602766   229.57685536
 Q    383 309 308     3.156521514152   174.00199978   203.86030374
 Q    384 383 309     1.707354751133    23.00850004   107.23143344
 Q    313 312 311     3.964193238013   135.73038159   130.42689014
 Q    386 313 312     2.974803494788   132.05456043   171.01361875
 Q    387 386 313     1.598355342757    25.36694938   173.00604900
 Q    192 191 193     6.210676291036    93.06935095   258.18649199
 Q    389 192 191     3.065086856340   169.85795165    23.20016712
 Q    389 192 191     1.662422057151   157.44067566   295.27761250
 Q    188 173 155     4.641999836182   116.54343915   344.30916084
 Q    392 188 173     2.778668626601   115.33502974    95.41382788
 Q    392 188 173     1.555555704553    88.02179456    90.24652102
 Q    354 353 303     3.956393383652   129.24398468   265.39668149
 Q    395 354 353     2.834967120916   150.02292294     4.87752808
 Q    395 354 353     1.570406760417   125.25601426   355.20621426
 Q    186 185  52     4.407155747214   167.89452139   311.59311226
 Q    398 186 187     2.969997864260    60.01409021    67.03879032
 Q    398 186 187     1.621644894484    63.75513803    93.99355881
 Q    252 251 253     8.567047948992   115.94674389   207.02954765
 Q    401 252 251     3.131134214627    22.69565186   199.46166391
 Q    402 401 252     1.664032359479    20.56018858    94.47013841
 Q    402 401 252     9.759278344593    99.85176047   224.05916353
 Q    404 402 401     3.075322451137    71.91342943   160.03349936
 Q    405 404 402     1.644061736511    22.14371851   344.06164196
 Q    180 179  92     5.054231432996   143.40039728    22.62723005
 Q    407 180 179     2.882684154060    57.08532339   159.62853624
 Q    408 407 180     1.588381983169    25.16484448    48.55770994
 Q     69  68  18     4.051689174536   154.01579213   329.98612730
 Q    410  69  68     2.942819973250    74.36246855   211.49808747
 Q    410  69  68     1.580606521849    60.19419336   192.20647527
 Q    129 128 104     4.766831831728   131.67454314   243.35335508
 Q    413 129 128     2.990129611413    63.82421450    70.33525852
 Q    413 129 128     1.577100718357    51.46564169    93.71899266
 Q     73  71  34     6.965608456049   116.19277688   221.17005097
 Q    416  73  71     2.951907073042    81.10611063    93.88173959
 Q    416  73  71     1.622965631688    76.90578856   118.82021200
 Q    143 119  90     4.555925526102    90.01787516    31.47072035
 Q    419 143 119     3.008109248657    79.04973177    81.10242273
 Q    420 419 143     1.634913468238    24.30668837    32.09644299
 Q    148 146  49     4.034288687181    94.51067203   129.87875836
 Q    422 148 146     2.965666138781   166.38405341   294.40606837
 Q    422 148 146     1.619661769338   152.25585979   358.97026526
 Q    349 348 347     5.153411711327    85.78888849   117.91034036
 Q    425 349 348     2.785343499644   105.48854919    45.27997234
 Q    426 425 349     1.522725324671    25.98761229   252.50909901
 Q     59  32  22     3.449979591601   109.00975065   113.61025379
 Q    428  59  32     3.092114011392   146.26646635   297.39486413
 Q    429 428  59     1.652835327199    21.83330834   179.76279986
 Q    223 222 221     4.073970809360   122.76833325   131.45082406
 Q    431 223 222     2.866098480561   159.04642044   299.46513877
 Q    431 223 222     1.532193864943   176.13783956   105.89074380
 Q    409 408 407     3.719689611354   106.12832998   106.27027254
 Q    434 409 408     2.967592130713   159.43403711    98.48146195
 Q    435 434 409     1.611040018478    24.40156800   120.60733331
 Q     63  62  40     4.339010377363   137.11906396   285.80353874
 Q    437  63  62     2.790723088349    80.62252594   180.73037958
 Q    438 437  63     1.551072660131    27.94478203   302.03996791
 Q    378 377 147     4.706518387745   163.17406678   171.70973447
 Q    440 378 377     3.028872005960    49.66686378   119.56713249
 Q    440 378 377     1.640147298251    39.21076885    89.22547670
 Q    336 335 122     3.945909261682   150.60332108   100.52404741
 Q    443 336 335     2.952935180145    80.15323647   303.38504123
 Q    444 443 336     1.561741752089    24.01800698   340.95498284
 Q    211 209 171     4.030037591494    95.45582635    58.39172280
 Q    446 211 209     2.820760467905   137.73564408     6.32872416
 Q    446 211 209     1.539981874679   133.92429586   329.70559313
 Q    136 134 135     3.987501259511   121.96771380   118.19621525
 Q    449 136 134     3.036290672142   155.35772552   182.36713528
 Q    449 136 134     1.641888200743   169.50759031   106.53326006
 Q    239 114 113     4.807635615122    82.58550534   231.63538861
 Q    452 239 114     3.118162647723    70.37092990   236.56344845
 Q    452 239 114     1.631852648684    51.97883458   224.85256315
 Q    237 236 224     6.444492558460    90.35693192    70.42538218
 Q    455 237 236     2.967592130713   119.79365721    19.97769816
 Q    455 237 236     1.582300089808   133.64994811    41.11335947
 Q    405 404 402     4.859205785148   144.10622309   211.81425968
 Q    458 405 404     3.001096913879    62.57298521   268.71347344
 Q    459 458 405     1.613919053044    22.58612992   345.73772405
 Q    261 260 154     4.507699974529   166.74662847    27.25060515
 Q    461 261 262     2.869709510817    76.49398360    92.31683100
 Q    461 261 262     1.568131137195    67.08248805   116.18132930
 Q    103 101  61     6.679560409912    94.57145069   148.18958870
 Q    464 103 101     2.985169217097    13.37568837   262.51809255
 Q    464 103 101     1.590740884200    35.71639231   236.32500607
 Q    458 405 404     4.034731252064   124.66427128    61.02115182
 Q    467 458 405     2.818037267034    75.14827982    97.75989525
 Q    467 458 405     1.548768629358    58.90616577   119.52277197
 Q    310 309 308     3.776616614873    85.74086455   232.37488746
 Q    470 310 309     2.983194720540   125.64144975   335.02179976
 Q    470 310 309     1.601480185120   148.83280489   335.69711939
 Q    231 230 149     4.216164923981   157.98295985   130.69921944
 Q    473 231 230     3.068289147660    66.13548663   118.76795371
 Q    473 231 230     1.643192667210    57.51320438   143.36012370
 Q    249 248 146     4.307456523224   123.61568757   207.39936923
 Q    476 249 248     2.877662646436   121.32345839   284.52206342
 Q    476 249 248     1.584893379185    99.52054165   301.48146611
 Q    233  51  50     3.786013371143   113.52789601   306.30332109
 Q    479 233  51     3.071546232253    85.35872973    77.52973846
 Q    479 233  51     1.648833429686    76.12153191    98.98620096
 Q    460 459 458     3.930539505288    89.46457226   233.04910430
 Q    482 460 459     2.748041277352   118.12030653   296.25504772
 Q    482 460 459     1.558995428008   146.06756561   303.70405986
 Q    175 173 155     3.569732181942    87.51615702   234.69710691
 Q    485 175 173     3.001572844091   138.18953058     0.17649008
 Q    486 485 175     1.617013819171    22.89153877   187.58271351
 Q    406 405 404     3.460005468315    95.99614072    92.35527778
 Q    488 406 405     2.908214231676   176.88273936   182.45368864
 Q    488 406 405     1.614472124940   155.85410005   304.19683868
 Q    130 129 128     3.909267459974    98.33279700   173.83022236
 Q    491 130 129     2.825630339717   140.48787041    70.74788697
 Q    492 491 130     1.553832987381    25.86685452   140.49755146
 Q    383 309 308     4.503182088363    73.14395172    93.23492672
 Q    494 383 309     2.853298734907    67.94088801    73.61290304
 Q    495 494 383     1.569610667573    25.55898048   336.35746285
 Q    308 234 233     4.207049889375    58.23731174   184.39132441
 Q    497 308 234     2.884356047231    72.21886998    68.62191816
 Q    497 308 234     1.585343953005    57.76535517    46.53943594
 Q    237 236 224     4.161432678540   135.74232647    38.20150210
 Q    500 237 236     2.945791508708    73.73946476   109.83972777
 Q    500 237 236     1.617345050027    70.80717656    84.38625979
 Q    424 422 148     3.905154605116    94.05344673   326.35243628
 Q    503 424 422     2.888500639045   145.73142148    95.43303440
 Q    504 503 424     1.563912505050    24.33478682   190.96368891
 Q     99  98  59     4.383105604525   105.07260510   295.90473016
 Q    506  99  98     2.985229029938   152.49134891    17.20130913
 Q    507 506  99     1.619992458783    24.74354069   332.68722766
 Q     85  83  31     5.036359459252   167.14004319   112.48077887
 Q    509  85  83     2.941909719496    62.47534546   147.17164623
 Q    509  85  83     1.575174868254    40.01497860   155.40323480
 Q    420 419 143     4.216291971112   107.86416450   236.85308556
 Q    512 420 419     3.053940094052    53.65939101   147.89909074
 Q    513 512 420     1.602260443478    21.98461292    66.40775921
 Q    192 191 193     4.235558823029   147.12669958   255.05546592
 Q    515 192 191     2.952451409634   105.84624573    68.23777948
 Q    515 192 191     1.578911137342   102.42076605    44.99123528
 Q    101  61  59     4.223273677596    71.65703841   286.77960356
 Q    518 101  61     2.840252721415    87.99022002    64.82837116
 Q    519 518 101     1.539634000300    25.77697397    39.77366816
 Q    290  87  86     3.750047122838   130.26678725    73.43572318
 Q    521 290  87     3.084019155483    86.76071581   306.79039600
 Q    522 521 290     1.636223495266    22.05086977   301.27866799
 Q    310 309 308     3.463512823973   121.26710028   139.40055824
 Q    524 310 309     2.980380300534   148.52818793    18.85781121
 Q    525 524 310     1.606711793751    22.97254938   139.61989392
 Q    282 281  36     3.894532550266   152.75296861   143.74253913
 Q    527 282 281     2.857550858983    79.37874798   211.55891375
 Q    528 527 282     1.561741752089    26.59218943   282.33001548
 Q    138 137  68     5.171638752333   110.88601552   254.51202805
 Q    530 138 137     2.992099531615    72.85750938   282.32786052
 Q    531 530 138     1.614361525719    23.00029404   216.10431657
 Q    215 120 119     4.699798664425   127.84331599   315.54792944
 Q    533 215 120     2.815438273602    67.66176105   313.97114654
 Q    533 215 120     1.538589905240    91.81121725   321.09880046
 Q    326 108 107     4.339504157470   109.83699139   102.56841796
 Q    536 326 108     2.928770697180    79.32272514   331.33431870
 Q    537 536 326     1.612590906567    25.24862217    41.00288565
 Q    321 320 169     4.519449046814   120.93013128   125.42482751
 Q    539 321 320     2.749210573743   144.51765772    13.34508181
 Q    539 321 320     1.535569642793   123.48154015    39.65397423
 Q    269 255 254     4.520357633631   100.32256165   235.58302370
 Q    542 269 255     2.926148017063    65.62276072    31.26882621
 Q    542 269 255     1.590291839481    49.15337002     9.84671606
 Q    143 119  90     3.958604150964   152.19019269    20.03552819
 Q    545 143 119     2.863044233409    88.60255650   201.52452063
 Q    545 143 119     1.569610667573   109.15081127   217.36796197
 Q    192 191 193     4.314787311967   138.88364177    93.53533309
 Q    548 192 191     2.808071993392    76.15509728    80.63399464
 Q    549 548 192     1.541488423135    25.70288080    65.91339700
 Q    477 476 249     3.649716295667   169.93724497   234.84206673
 Q    551 477 478     2.884603652695    88.29728035   175.13796583
 Q    551 477 478     1.575288218729    66.31279553   185.26459994
 Q    520 519 518     3.946452226907   116.83551796   142.00644810
 Q    554 520 519     3.006862486987   144.54878010   124.12210268
 Q    554 520 519     1.619551524518   165.70753614   149.36126505
 Q     75  74  33     4.211249495555    83.16153675   252.13579280
 Q    557  75  74     2.731749300449   167.76504983   287.92281709
 Q    558 557  75     1.559567977672    29.44641239   180.85331440
 Q    244 242 233     3.661097492573    90.32737286   260.61827027
 Q    560 244 242     2.955715323995   137.23972263   121.35634295
 Q    560 244 242     1.598243628248   160.75787079   128.27945056
 Q    448 446 211     3.930675784403   112.96648785   229.64805082
 Q    563 448 446     2.903298382605   118.58900386   322.62323855
 Q    563 448 446     1.615467177192   143.84946229   310.41075404
 Q    403 402 401     3.698942809682   103.06379664   199.52890583
 Q    566 403 402     2.940088366543   143.40702599   338.92180084
 Q    566 403 402     1.566878135686   164.37369664     4.69745709
 Q    512 420 419     4.298825833917   123.78907701   331.68453897
 Q    569 512 420     2.849228272537    93.01662375   128.41142674
 Q    569 512 420     1.551533055707    70.16313956   117.36647766
 Q    191 177 176     4.891288801969    66.10660960   215.60145592
 Q    572 191 177     2.832446701569    73.73500947   289.37245746
 Q    572 191 177     1.520495771503    59.59610397   311.98657810
 Q    162 161 152     4.412824117077   139.63620595   223.80909014
 Q    575 162 161     3.015223711467   104.36810590   106.19924994
 Q    575 162 161     1.609487635968    83.77382501   114.19520929
 Q    397 395 354     3.666701800805   134.95056483    15.91534292
 Q    578 397 395     2.818417406508   156.95712814   150.83778863
 Q    579 578 397     1.560712446879    26.74450306   210.94485902
 Q    508 507 506     3.562572332358    94.61733265   110.25930620
 Q    581 508 507     3.067765365094   142.66842162   309.15702932
 Q    581 508 507     1.635459440358   164.27419015   307.99666955
 Q    489 488 490     3.984096660682   116.88097765   184.20816744
 Q    584 489 488     3.058146786056    84.81054142   174.53879968
 Q    585 584 489     1.641017980355    21.49226798    13.85503165
 Q    209 171 170     4.215783759615    51.50132459   100.94251796
 Q    587 209 171     2.956923266881   102.48083698   112.18622847
 Q    588 587 209     1.574494594040    22.69191725   173.56526522
 Q    471 470 310     4.497309991651   125.59412398   338.39803381
 Q    590 471 470     2.838240319978    72.73087970   143.45788962
 Q    590 471 470     1.573133163095    53.75651851   122.87464422
 Q    152  80  19     4.070857845099    70.58184650    40.35787046
 Q    593 152  80     2.716345746819    86.39131980   223.99776556
 Q    594 593 152     1.490489667917    27.76653394    79.14824907
 Q    277 275 203     4.242803419786    85.89260176   201.22404190
 Q    596 277 275     2.786945653070   140.67734589    45.13062759
 Q    596 277 275     1.544612713202   163.34776937    14.10492025
 Q    437  63  62     4.211249495555    91.57903879   339.37881725
 Q    599 437  63     3.011016351613    87.59179759   231.95089595
 Q    599 437  63     1.628676450041    65.19409480   233.50059319
 Q    270 269 255     3.583759865476   151.89222128   101.95156582
 Q    602 270 269     3.047912093547   106.10515786   119.97079423
 Q    602 270 269     1.616130204996    89.28637884   134.82223647
 Q    109 107  51     3.795527994452   102.66789550    35.93359779
 Q    605 109 107     2.933035160153   130.26870922   260.08069011
 Q    606 605 109     1.624944724718    27.09973291   169.20174948
 Q    258 257 150     4.520278633332    84.58473482   186.97281666
 Q    608 258 257     2.917837510151    78.19349579   304.36261525
 Q    608 258 257     1.586244716688   103.35829422   297.07476842
 Q    226 224 164     3.813596564114   107.54061404   325.89829168
 Q    611 226 224     2.870518256481   129.56349601   161.81317696
 Q    611 226 224     1.594328688891   153.22804265   182.82774719
 Q    418 416  73     3.667140037468   107.09797511    27.73841508
 Q    614 418 416     2.856050832182   151.73947176   149.60131114
 Q    615 614 418     1.561169999643    24.78227866   179.04475879
 Q    542 269 255     3.721657180712   128.53645026   206.41302411
 Q    617 542 269     2.901145079347   114.46835910   253.25335503
 Q    618 617 542     1.574381186427    25.22137664    40.52843744
 Q    260 154 152     5.323664073232    89.58215002   202.31097595
 Q    620 260 154     2.884913129640    96.41070318    55.90919328
 Q    620 260 154     1.578911137342    90.15091911    80.26729459
 Q    106 105 104     3.765726830762    93.62760524   236.60295203
 Q    623 106 105     2.859924292381   131.75050566   175.14025059
 Q    624 623 106     1.573246660672    24.86010608   182.72728782
 Q    615 614 418     4.127959568395    82.81365042   260.68329420
 Q    626 615 614     2.940088366543   141.13155159     2.78173496
 Q    626 615 614     1.595783930405   163.61215063    26.46085199
 Q    108 107  51     3.595995407253   116.30597283   182.72840345
 Q    629 108 107     2.891713242879   137.25363827   263.32562689
 Q    630 629 108     1.590067269567    25.26616814   317.39813938
 Q    392 188 173     4.252723596670   158.19591086   345.82824203
 Q    632 392 188     2.826388525055    87.39296770    55.43390333
 Q    633 632 392     1.526589967357    25.46119705   136.76787603

---------------------
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  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
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Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
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Atom 148Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
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Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
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Atom 185Q    basis set group =>   4
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Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
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Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
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Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
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Atom 264Q    basis set group =>   4
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Atom 266Q    basis set group =>   4
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Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
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Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
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Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
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Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
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Atom 288Q    basis set group =>   4
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Atom 290Q    basis set group =>   4
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Atom 295Q    basis set group =>   4
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Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
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Atom 305Q    basis set group =>   4
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Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
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Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
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Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
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Atom 320Q    basis set group =>   4
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Atom 322Q    basis set group =>   4
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Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
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Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
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Atom 331Q    basis set group =>   4
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Atom 333Q    basis set group =>   4
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Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
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Atom 347Q    basis set group =>   4
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Atom 351Q    basis set group =>   4
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Atom 353Q    basis set group =>   4
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Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
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Atom 359Q    basis set group =>   4
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Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
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Atom 367Q    basis set group =>   4
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Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
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Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
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Atom 377Q    basis set group =>   4
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Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
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Atom 385Q    basis set group =>   4
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Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
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Atom 394Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 398Q    basis set group =>   4
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Atom 400Q    basis set group =>   4
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Atom 402Q    basis set group =>   4
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Atom 409Q    basis set group =>   4
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Atom 411Q    basis set group =>   4
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Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
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Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
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Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
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Atom 427Q    basis set group =>   4
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Atom 431Q    basis set group =>   4
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Atom 433Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
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Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

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

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

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

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

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



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


Reading SHARK input file final031.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    634
Number of basis functions                   ...   2452
Number of shells                            ...    980
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            ...   2179
   # of shells in Aux-J                     ...    765
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.3 sec) Dimension = 980
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 794
Organizing shell pair data                  ... done (  2.2 sec)
Shell pair information
Total number of shell pairs                 ...    480690
Shell pairs after pre-screening             ...    208898
Total number of primitive shell pairs       ...    675976
Primitive shell pairs kept                  ...    249074
          la=0 lb=0:  55218 shell pairs
          la=1 lb=0:  59631 shell pairs
          la=1 lb=1:  16115 shell pairs
          la=2 lb=0:  31403 shell pairs
          la=2 lb=1:  17659 shell pairs
          la=2 lb=2:   4763 shell pairs
          la=3 lb=0:  12368 shell pairs
          la=3 lb=1:   7153 shell pairs
          la=3 lb=2:   3788 shell pairs
          la=3 lb=3:    800 shell pairs

Calculating one electron integrals          ... done (  1.1 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4226.749257926111 Eh

SHARK setup successfully completed in   7.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 288.3 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       .... 2179
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final031.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  300
 Basis Dimension        Dim             .... 2266
 Nuclear Repulsion      ENuc            ....   4226.7492579261 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.872e-06
Time for diagonalization                   ...    0.830 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.963 sec
Total time needed                          ...    1.827 sec

Time for model grid setup =    1.751 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    299.985998080
     EX              =   -259.617997936
     EC              =    -10.238303044
     EX+EC           =   -269.856300981
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.0 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   387606
Total number of batches                      ...     6230
Average number of points per batch           ...       62
Average number of grid points per atom       ...      611
Time for grid setup =    6.067 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                  ...    49332
Total number of batches                      ...      976
Average number of points per batch           ...       50
Average number of grid points per atom       ...       78
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                  ...   107528
Total number of batches                      ...     1838
Average number of points per batch           ...       58
Average number of grid points per atom       ...      170
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                  ...   229865
Total number of batches                      ...     3752
Average number of points per batch           ...       61
Average number of grid points per atom       ...      363
UseSFitting                                  ... on

Time for X-Grid setup             =   10.672 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.190 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2392.4245831806   0.000000000000 1.18326317  0.00113566  0.4064662 0.7000
  1  -2393.7456165992  -1.321033418578 0.94326243  0.00086823  0.1621865 0.7000
                               ***Turning on DIIS***
  2  -2394.1689891613  -0.423372562083 0.53755001  0.00070485  0.0338796 0.0000
  3  -2394.9304188454  -0.761429684077 0.89134112  0.00079623  0.0972959 0.0000
  4  -2395.0738848456  -0.143466000224 0.21475253  0.00019872  0.0166955 0.0000
  5  -2395.0784242685  -0.004539422931 0.07203099  0.00006365  0.0052307 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  -2395.07871718  -0.0002929145  0.000208  0.000208  0.017000  0.000018
               *** Restarting incremental Fock matrix formation ***
  7  -2395.07877850  -0.0000613196  0.000078  0.000266  0.012044  0.000033
  8  -2395.07877984  -0.0000013389  0.000086  0.000067  0.003277  0.000007
  9  -2395.07878552  -0.0000056766  0.000014  0.000035  0.003937  0.000008
 10  -2395.07878560  -0.0000000787  0.000019  0.000015  0.001131  0.000001
 11  -2395.07878579  -0.0000001961  0.000003  0.000010  0.004296  0.000004
 12  -2395.07878580  -0.0000000065  0.000004  0.000003  0.002435  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -52.776143380 Eh
New exchange energy                            =    -52.775973231 Eh
Exchange energy change after final integration =      0.000170149 Eh
Total energy after final integration           =  -2395.078615563 Eh
Final COS-X integration done in                =    64.981 sec

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

Total Energy       :        -2395.07861556 Eh          -65173.40248 eV

Components:
Nuclear Repulsion  :         4226.74925793 Eh          115015.69459 eV
Electronic Energy  :        -6621.82787349 Eh         -180189.09707 eV
One Electron Energy:       -11833.89765376 Eh         -322016.72617 eV
Two Electron Energy:         5212.06978027 Eh          141827.62910 eV
Max COSX asymmetry :            0.00000750 Eh               0.00020 eV

Virial components:
Potential Energy   :        -4602.55598150 Eh         -125241.91543 eV
Kinetic Energy     :         2207.47736594 Eh           60068.51295 eV
Virial Ratio       :            2.08498445


DFT components:
N(Alpha)           :      150.000452864509 electrons
N(Beta)            :      150.000452864509 electrons
N(Total)           :      300.000905729018 electrons
E(X)               :     -210.196365952608 Eh       
E(C)               :      -12.148391054219 Eh       
E(XC)              :     -222.344757006827 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    8.6929e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.9968e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3463e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    7.9980e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9567e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final031.orca.gbw) ****
             **** DENSITY final031.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final031.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final031.orca.gbw) ****
             **** DENSITY final031.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.195553      -522.3375 
   1   2.0000     -19.172499      -521.7102 
   2   2.0000     -19.168260      -521.5949 
   3   2.0000     -19.165315      -521.5147 
   4   2.0000     -19.161189      -521.4025 
   5   2.0000     -19.160106      -521.3730 
   6   2.0000     -19.158578      -521.3314 
   7   2.0000     -19.154834      -521.2295 
   8   2.0000     -19.154342      -521.2162 
   9   2.0000     -19.152708      -521.1717 
  10   2.0000     -19.151735      -521.1452 
  11   2.0000     -19.148366      -521.0535 
  12   2.0000     -19.145350      -520.9715 
  13   2.0000     -19.144956      -520.9607 
  14   2.0000     -19.140566      -520.8413 
  15   2.0000     -19.135512      -520.7038 
  16   2.0000     -19.132577      -520.6239 
  17   2.0000     -19.128570      -520.5148 
  18   2.0000     -19.124674      -520.4088 
  19   2.0000     -19.123866      -520.3868 
  20   2.0000     -19.123746      -520.3836 
  21   2.0000     -19.119927      -520.2797 
  22   2.0000     -19.114338      -520.1276 
  23   2.0000     -19.113319      -520.0999 
  24   2.0000     -19.113003      -520.0913 
  25   2.0000     -19.110184      -520.0146 
  26   2.0000     -19.091573      -519.5081 
  27   2.0000     -10.209904      -277.8256 
  28   2.0000     -10.204100      -277.6677 
  29   2.0000     -10.161149      -276.4989 
  30   2.0000     -10.157845      -276.4090 
  31   2.0000      -1.080613       -29.4050 
  32   2.0000      -1.056467       -28.7479 
  33   2.0000      -1.053992       -28.6806 
  34   2.0000      -1.052758       -28.6470 
  35   2.0000      -1.050395       -28.5827 
  36   2.0000      -1.048280       -28.5252 
  37   2.0000      -1.046388       -28.4737 
  38   2.0000      -1.044104       -28.4115 
  39   2.0000      -1.042916       -28.3792 
  40   2.0000      -1.036011       -28.1913 
  41   2.0000      -1.033974       -28.1358 
  42   2.0000      -1.030039       -28.0288 
  43   2.0000      -1.028289       -27.9812 
  44   2.0000      -1.027426       -27.9577 
  45   2.0000      -1.025402       -27.9026 
  46   2.0000      -1.018735       -27.7212 
  47   2.0000      -1.012220       -27.5439 
  48   2.0000      -1.011668       -27.5289 
  49   2.0000      -1.008948       -27.4549 
  50   2.0000      -1.008401       -27.4400 
  51   2.0000      -1.003133       -27.2966 
  52   2.0000      -1.001802       -27.2604 
  53   2.0000      -0.997352       -27.1393 
  54   2.0000      -0.992883       -27.0177 
  55   2.0000      -0.983003       -26.7489 
  56   2.0000      -0.975032       -26.5320 
  57   2.0000      -0.970153       -26.3992 
  58   2.0000      -0.771726       -20.9997 
  59   2.0000      -0.703918       -19.1546 
  60   2.0000      -0.630442       -17.1552 
  61   2.0000      -0.589160       -16.0319 
  62   2.0000      -0.586984       -15.9726 
  63   2.0000      -0.581930       -15.8351 
  64   2.0000      -0.578132       -15.7318 
  65   2.0000      -0.577473       -15.7139 
  66   2.0000      -0.574400       -15.6302 
  67   2.0000      -0.571418       -15.5491 
  68   2.0000      -0.570272       -15.5179 
  69   2.0000      -0.568663       -15.4741 
  70   2.0000      -0.553908       -15.0726 
  71   2.0000      -0.551380       -15.0038 
  72   2.0000      -0.550407       -14.9773 
  73   2.0000      -0.549468       -14.9518 
  74   2.0000      -0.546161       -14.8618 
  75   2.0000      -0.539966       -14.6932 
  76   2.0000      -0.535234       -14.5645 
  77   2.0000      -0.531217       -14.4551 
  78   2.0000      -0.527659       -14.3583 
  79   2.0000      -0.522128       -14.2078 
  80   2.0000      -0.521665       -14.1952 
  81   2.0000      -0.516644       -14.0586 
  82   2.0000      -0.515575       -14.0295 
  83   2.0000      -0.513929       -13.9847 
  84   2.0000      -0.510383       -13.8882 
  85   2.0000      -0.503523       -13.7016 
  86   2.0000      -0.501841       -13.6558 
  87   2.0000      -0.501013       -13.6333 
  88   2.0000      -0.485111       -13.2006 
  89   2.0000      -0.465109       -12.6563 
  90   2.0000      -0.463111       -12.6019 
  91   2.0000      -0.460826       -12.5397 
  92   2.0000      -0.456134       -12.4120 
  93   2.0000      -0.454117       -12.3572 
  94   2.0000      -0.447594       -12.1796 
  95   2.0000      -0.445511       -12.1230 
  96   2.0000      -0.439075       -11.9478 
  97   2.0000      -0.438372       -11.9287 
  98   2.0000      -0.430982       -11.7276 
  99   2.0000      -0.430451       -11.7132 
 100   2.0000      -0.428369       -11.6565 
 101   2.0000      -0.423081       -11.5126 
 102   2.0000      -0.420630       -11.4459 
 103   2.0000      -0.419525       -11.4159 
 104   2.0000      -0.417282       -11.3548 
 105   2.0000      -0.409163       -11.1339 
 106   2.0000      -0.405420       -11.0320 
 107   2.0000      -0.403567       -10.9816 
 108   2.0000      -0.402242       -10.9456 
 109   2.0000      -0.398972       -10.8566 
 110   2.0000      -0.396037       -10.7767 
 111   2.0000      -0.394286       -10.7291 
 112   2.0000      -0.392089       -10.6693 
 113   2.0000      -0.389079       -10.5874 
 114   2.0000      -0.386850       -10.5267 
 115   2.0000      -0.382290       -10.4026 
 116   2.0000      -0.380931       -10.3657 
 117   2.0000      -0.369976       -10.0675 
 118   2.0000      -0.368307       -10.0222 
 119   2.0000      -0.366102        -9.9621 
 120   2.0000      -0.365674        -9.9505 
 121   2.0000      -0.363568        -9.8932 
 122   2.0000      -0.360054        -9.7976 
 123   2.0000      -0.358171        -9.7463 
 124   2.0000      -0.357129        -9.7180 
 125   2.0000      -0.356659        -9.7052 
 126   2.0000      -0.354890        -9.6570 
 127   2.0000      -0.352974        -9.6049 
 128   2.0000      -0.350490        -9.5373 
 129   2.0000      -0.347503        -9.4560 
 130   2.0000      -0.345724        -9.4076 
 131   2.0000      -0.343317        -9.3421 
 132   2.0000      -0.339591        -9.2407 
 133   2.0000      -0.332404        -9.0452 
 134   2.0000      -0.331072        -9.0089 
 135   2.0000      -0.328838        -8.9481 
 136   2.0000      -0.324497        -8.8300 
 137   2.0000      -0.323025        -8.7900 
 138   2.0000      -0.321989        -8.7618 
 139   2.0000      -0.319111        -8.6835 
 140   2.0000      -0.315026        -8.5723 
 141   2.0000      -0.313193        -8.5224 
 142   2.0000      -0.312200        -8.4954 
 143   2.0000      -0.311483        -8.4759 
 144   2.0000      -0.303947        -8.2708 
 145   2.0000      -0.302040        -8.2189 
 146   2.0000      -0.295348        -8.0368 
 147   2.0000      -0.284858        -7.7514 
 148   2.0000      -0.280339        -7.6284 
 149   2.0000      -0.265463        -7.2236 
 150   0.0000      -0.045888        -1.2487 
 151   0.0000      -0.023709        -0.6451 
 152   0.0000      -0.021499        -0.5850 
 153   0.0000      -0.003636        -0.0989 
 154   0.0000      -0.002415        -0.0657 
 155   0.0000       0.005578         0.1518 
 156   0.0000       0.014402         0.3919 
 157   0.0000       0.017179         0.4675 
 158   0.0000       0.019190         0.5222 
 159   0.0000       0.024046         0.6543 
 160   0.0000       0.030413         0.8276 
 161   0.0000       0.032713         0.8902 
 162   0.0000       0.039678         1.0797 
 163   0.0000       0.040602         1.1048 
 164   0.0000       0.047287         1.2867 
 165   0.0000       0.048066         1.3079 
 166   0.0000       0.051497         1.4013 
 167   0.0000       0.053029         1.4430 
 168   0.0000       0.054497         1.4829 
 169   0.0000       0.061134         1.6635 
 170   0.0000       0.062779         1.7083 
 171   0.0000       0.064540         1.7562 
 172   0.0000       0.068756         1.8710 
 173   0.0000       0.073310         1.9949 
 174   0.0000       0.075677         2.0593 
 175   0.0000       0.076837         2.0909 
 176   0.0000       0.081733         2.2241 
 177   0.0000       0.083409         2.2697 
 178   0.0000       0.084731         2.3056 
 179   0.0000       0.087013         2.3678 
 180   0.0000       0.091995         2.5033 
 181   0.0000       0.092173         2.5082 
 182   0.0000       0.093739         2.5508 
 183   0.0000       0.097331         2.6485 
 184   0.0000       0.097520         2.6537 
 185   0.0000       0.100339         2.7304 
 186   0.0000       0.101891         2.7726 
 187   0.0000       0.105758         2.8778 
 188   0.0000       0.107108         2.9145 
 189   0.0000       0.108401         2.9497 
 190   0.0000       0.109736         2.9861 
 191   0.0000       0.114229         3.1083 
 192   0.0000       0.117608         3.2003 
 193   0.0000       0.119272         3.2455 
 194   0.0000       0.120373         3.2755 
 195   0.0000       0.121839         3.3154 
 196   0.0000       0.123538         3.3616 
 197   0.0000       0.124948         3.4000 
 198   0.0000       0.126145         3.4326 
 199   0.0000       0.127725         3.4756 
 200   0.0000       0.128555         3.4982 
 201   0.0000       0.131149         3.5687 
 202   0.0000       0.133240         3.6256 
 203   0.0000       0.134677         3.6647 
 204   0.0000       0.135838         3.6963 
 205   0.0000       0.138231         3.7615 
 206   0.0000       0.140733         3.8295 
 207   0.0000       0.142834         3.8867 
 208   0.0000       0.144317         3.9271 
 209   0.0000       0.144853         3.9417 
 210   0.0000       0.147622         4.0170 
 211   0.0000       0.148967         4.0536 
 212   0.0000       0.149710         4.0738 
 213   0.0000       0.150225         4.0878 
 214   0.0000       0.153809         4.1853 
 215   0.0000       0.155147         4.2218 
 216   0.0000       0.158000         4.2994 
 217   0.0000       0.158730         4.3193 
 218   0.0000       0.161796         4.4027 
 219   0.0000       0.162535         4.4228 
 220   0.0000       0.163058         4.4370 
 221   0.0000       0.164478         4.4757 
 222   0.0000       0.165251         4.4967 
 223   0.0000       0.169188         4.6038 
 224   0.0000       0.171709         4.6724 
 225   0.0000       0.174121         4.7381 
 226   0.0000       0.175309         4.7704 
 227   0.0000       0.176271         4.7966 
 228   0.0000       0.176787         4.8106 
 229   0.0000       0.178807         4.8656 
 230   0.0000       0.179415         4.8821 
 231   0.0000       0.181264         4.9325 
 232   0.0000       0.182071         4.9544 
 233   0.0000       0.185188         5.0392 
 234   0.0000       0.185696         5.0531 
 235   0.0000       0.188041         5.1169 
 236   0.0000       0.189165         5.1474 
 237   0.0000       0.190239         5.1767 
 238   0.0000       0.192427         5.2362 
 239   0.0000       0.193889         5.2760 
 240   0.0000       0.194554         5.2941 
 241   0.0000       0.196884         5.3575 
 242   0.0000       0.198756         5.4084 
 243   0.0000       0.200068         5.4441 
 244   0.0000       0.203729         5.5438 
 245   0.0000       0.204636         5.5684 
 246   0.0000       0.207780         5.6540 
 247   0.0000       0.209353         5.6968 
 248   0.0000       0.209898         5.7116 
 249   0.0000       0.210709         5.7337 
 250   0.0000       0.213650         5.8137 
 251   0.0000       0.214518         5.8373 
 252   0.0000       0.214819         5.8455 
 253   0.0000       0.216458         5.8901 
 254   0.0000       0.218189         5.9372 
 255   0.0000       0.220732         6.0064 
 256   0.0000       0.223397         6.0789 
 257   0.0000       0.224844         6.1183 
 258   0.0000       0.227045         6.1782 
 259   0.0000       0.228784         6.2255 
 260   0.0000       0.229878         6.2553 
 261   0.0000       0.231295         6.2939 
 262   0.0000       0.232324         6.3219 
 263   0.0000       0.233237         6.3467 
 264   0.0000       0.237250         6.4559 
 265   0.0000       0.238176         6.4811 
 266   0.0000       0.241533         6.5724 
 267   0.0000       0.242468         6.5979 
 268   0.0000       0.244923         6.6647 
 269   0.0000       0.245857         6.6901 
 270   0.0000       0.247080         6.7234 
 271   0.0000       0.248749         6.7688 
 272   0.0000       0.249901         6.8002 
 273   0.0000       0.252224         6.8634 
 274   0.0000       0.253280         6.8921 
 275   0.0000       0.255968         6.9652 
 276   0.0000       0.256375         6.9763 
 277   0.0000       0.259789         7.0692 
 278   0.0000       0.260929         7.1002 
 279   0.0000       0.263065         7.1584 
 280   0.0000       0.265674         7.2294 
 281   0.0000       0.266608         7.2548 
 282   0.0000       0.267688         7.2842 
 283   0.0000       0.269347         7.3293 
 284   0.0000       0.270959         7.3732 
 285   0.0000       0.271447         7.3865 
 286   0.0000       0.273377         7.4390 
 287   0.0000       0.273504         7.4424 
 288   0.0000       0.276611         7.5270 
 289   0.0000       0.279702         7.6111 
 290   0.0000       0.281129         7.6499 
 291   0.0000       0.282344         7.6830 
 292   0.0000       0.286392         7.7931 
 293   0.0000       0.286856         7.8057 
 294   0.0000       0.289585         7.8800 
 295   0.0000       0.290611         7.9079 
 296   0.0000       0.292642         7.9632 
 297   0.0000       0.295397         8.0382 
 298   0.0000       0.297493         8.0952 
 299   0.0000       0.298136         8.1127 
 300   0.0000       0.300133         8.1670 
 301   0.0000       0.302075         8.2199 
 302   0.0000       0.305762         8.3202 
 303   0.0000       0.308033         8.3820 
 304   0.0000       0.311118         8.4660 
 305   0.0000       0.313176         8.5219 
 306   0.0000       0.316621         8.6157 
 307   0.0000       0.316944         8.6245 
 308   0.0000       0.318829         8.6758 
 309   0.0000       0.321673         8.7532 
 310   0.0000       0.324006         8.8166 
 311   0.0000       0.326515         8.8849 
 312   0.0000       0.330123         8.9831 
 313   0.0000       0.332097         9.0368 
 314   0.0000       0.332604         9.0506 
 315   0.0000       0.336833         9.1657 
 316   0.0000       0.337960         9.1964 
 317   0.0000       0.341637         9.2964 
 318   0.0000       0.344176         9.3655 
 319   0.0000       0.344789         9.3822 
 320   0.0000       0.347352         9.4519 
 321   0.0000       0.347759         9.4630 
 322   0.0000       0.352599         9.5947 
 323   0.0000       0.353377         9.6159 
 324   0.0000       0.357948         9.7402 
 325   0.0000       0.360164         9.8006 
 326   0.0000       0.363390         9.8883 
 327   0.0000       0.364063         9.9066 
 328   0.0000       0.366318         9.9680 
 329   0.0000       0.367487         9.9998 
 330   0.0000       0.374389        10.1876 
 331   0.0000       0.376450        10.2437 
 332   0.0000       0.381735        10.3875 
 333   0.0000       0.383113        10.4250 
 334   0.0000       0.386577        10.5193 
 335   0.0000       0.390041        10.6136 
 336   0.0000       0.391038        10.6407 
 337   0.0000       0.392895        10.6912 
 338   0.0000       0.395724        10.7682 
 339   0.0000       0.397208        10.8086 
 340   0.0000       0.401783        10.9331 
 341   0.0000       0.403918        10.9912 
 342   0.0000       0.405974        11.0471 
 343   0.0000       0.410677        11.1751 
 344   0.0000       0.414022        11.2661 
 345   0.0000       0.414063        11.2672 
 346   0.0000       0.415174        11.2975 
 347   0.0000       0.417995        11.3742 
 348   0.0000       0.419433        11.4134 
 349   0.0000       0.423001        11.5104 
 350   0.0000       0.426602        11.6084 
 351   0.0000       0.429072        11.6756 
 352   0.0000       0.431915        11.7530 
 353   0.0000       0.435961        11.8631 
 354   0.0000       0.436734        11.8841 
 355   0.0000       0.438364        11.9285 
 356   0.0000       0.439943        11.9715 
 357   0.0000       0.443554        12.0697 
 358   0.0000       0.445126        12.1125 
 359   0.0000       0.445683        12.1277 
 360   0.0000       0.450225        12.2513 
 361   0.0000       0.451734        12.2923 
 362   0.0000       0.453752        12.3472 
 363   0.0000       0.457380        12.4459 
 364   0.0000       0.458118        12.4660 
 365   0.0000       0.460252        12.5241 
 366   0.0000       0.461770        12.5654 
 367   0.0000       0.463465        12.6115 
 368   0.0000       0.466016        12.6809 
 369   0.0000       0.470541        12.8041 
 370   0.0000       0.472222        12.8498 
 371   0.0000       0.474172        12.9029 
 372   0.0000       0.475759        12.9461 
 373   0.0000       0.480934        13.0869 
 374   0.0000       0.481957        13.1147 
 375   0.0000       0.484143        13.1742 
 376   0.0000       0.487510        13.2658 
 377   0.0000       0.489475        13.3193 
 378   0.0000       0.490579        13.3493 
 379   0.0000       0.491897        13.3852 
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 1264   0.0000       3.333354        90.7052 
 1265   0.0000       3.336840        90.8000 
 1266   0.0000       3.343384        90.9781 
 1267   0.0000       3.346003        91.0494 
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 1689   0.0000       4.792203       130.4025 
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 1703   0.0000       4.836088       131.5967 
 1704   0.0000       4.841140       131.7341 
 1705   0.0000       4.842828       131.7801 
 1706   0.0000       4.846967       131.8927 
 1707   0.0000       4.848131       131.9244 
 1708   0.0000       4.849958       131.9741 
 1709   0.0000       4.853120       132.0601 
 1710   0.0000       4.856498       132.1520 
 1711   0.0000       4.859096       132.2227 
 1712   0.0000       4.862413       132.3130 
 1713   0.0000       4.866216       132.4165 
 1714   0.0000       4.872625       132.5909 
 1715   0.0000       4.878392       132.7478 
 1716   0.0000       4.879878       132.7882 
 1717   0.0000       4.883130       132.8767 
 1718   0.0000       4.889106       133.0393 
 1719   0.0000       4.892376       133.1283 
 1720   0.0000       4.895641       133.2172 
 1721   0.0000       4.897505       133.2679 
 1722   0.0000       4.902208       133.3959 
 1723   0.0000       4.907287       133.5341 
 1724   0.0000       4.911270       133.6424 
 1725   0.0000       4.913024       133.6902 
 1726   0.0000       4.916091       133.7736 
 1727   0.0000       4.918107       133.8285 
 1728   0.0000       4.921890       133.9314 
 1729   0.0000       4.923885       133.9857 
 1730   0.0000       4.926575       134.0589 
 1731   0.0000       4.930869       134.1758 
 1732   0.0000       4.932827       134.2291 
 1733   0.0000       4.935747       134.3085 
 1734   0.0000       4.940061       134.4259 
 1735   0.0000       4.944945       134.5588 
 1736   0.0000       4.949921       134.6942 
 1737   0.0000       4.955252       134.8393 
 1738   0.0000       4.957476       134.8998 
 1739   0.0000       4.959459       134.9537 
 1740   0.0000       4.965841       135.1274 
 1741   0.0000       4.966712       135.1511 
 1742   0.0000       4.971168       135.2724 
 1743   0.0000       4.977166       135.4356 
 1744   0.0000       4.980823       135.5351 
 1745   0.0000       4.988466       135.7430 
 1746   0.0000       4.996060       135.9497 
 1747   0.0000       4.998871       136.0262 
 1748   0.0000       5.000619       136.0738 
 1749   0.0000       5.009046       136.3031 
 1750   0.0000       5.015516       136.4791 
 1751   0.0000       5.018330       136.5557 
 1752   0.0000       5.024554       136.7251 
 1753   0.0000       5.028833       136.8415 
 1754   0.0000       5.032975       136.9542 
 1755   0.0000       5.040582       137.1612 
 1756   0.0000       5.046964       137.3349 
 1757   0.0000       5.049557       137.4054 
 1758   0.0000       5.055763       137.5743 
 1759   0.0000       5.061032       137.7177 
 1760   0.0000       5.066572       137.8684 
 1761   0.0000       5.070750       137.9821 
 1762   0.0000       5.076363       138.1349 
 1763   0.0000       5.079648       138.2242 
 1764   0.0000       5.081525       138.2753 
 1765   0.0000       5.089902       138.5033 
 1766   0.0000       5.093739       138.6077 
 1767   0.0000       5.097340       138.7057 
 1768   0.0000       5.103603       138.8761 
 1769   0.0000       5.108249       139.0025 
 1770   0.0000       5.113963       139.1580 
 1771   0.0000       5.117233       139.2470 
 1772   0.0000       5.119510       139.3089 
 1773   0.0000       5.128315       139.5485 
 1774   0.0000       5.130660       139.6124 
 1775   0.0000       5.135557       139.7456 
 1776   0.0000       5.136805       139.7796 
 1777   0.0000       5.146533       140.0443 
 1778   0.0000       5.148847       140.1073 
 1779   0.0000       5.158812       140.3784 
 1780   0.0000       5.163563       140.5077 
 1781   0.0000       5.164153       140.5237 
 1782   0.0000       5.168532       140.6429 
 1783   0.0000       5.177755       140.8939 
 1784   0.0000       5.190371       141.2372 
 1785   0.0000       5.195113       141.3662 
 1786   0.0000       5.200821       141.5215 
 1787   0.0000       5.206958       141.6885 
 1788   0.0000       5.209875       141.7679 
 1789   0.0000       5.213980       141.8796 
 1790   0.0000       5.221849       142.0937 
 1791   0.0000       5.223999       142.1522 
 1792   0.0000       5.226182       142.2116 
 1793   0.0000       5.234333       142.4334 
 1794   0.0000       5.237275       142.5135 
 1795   0.0000       5.239583       142.5763 
 1796   0.0000       5.246956       142.7769 
 1797   0.0000       5.250031       142.8606 
 1798   0.0000       5.256364       143.0329 
 1799   0.0000       5.269014       143.3772 
 1800   0.0000       5.272548       143.4733 
 1801   0.0000       5.276109       143.5702 
 1802   0.0000       5.283049       143.7591 
 1803   0.0000       5.286055       143.8409 
 1804   0.0000       5.286725       143.8591 
 1805   0.0000       5.296589       144.1275 
 1806   0.0000       5.301415       144.2588 
 1807   0.0000       5.303672       144.3202 
 1808   0.0000       5.307544       144.4256 
 1809   0.0000       5.315075       144.6306 
 1810   0.0000       5.323328       144.8551 
 1811   0.0000       5.324969       144.8998 
 1812   0.0000       5.333160       145.1226 
 1813   0.0000       5.341454       145.3484 
 1814   0.0000       5.346376       145.4823 
 1815   0.0000       5.353372       145.6726 
 1816   0.0000       5.367535       146.0580 
 1817   0.0000       5.392015       146.7242 
 1818   0.0000       5.404375       147.0605 
 1819   0.0000       5.408851       147.1823 
 1820   0.0000       5.412149       147.2721 
 1821   0.0000       5.417157       147.4083 
 1822   0.0000       5.421576       147.5286 
 1823   0.0000       5.430289       147.7657 
 1824   0.0000       5.439929       148.0280 
 1825   0.0000       5.447248       148.2271 
 1826   0.0000       5.464216       148.6889 
 1827   0.0000       5.480411       149.1296 
 1828   0.0000       5.503266       149.7515 
 1829   0.0000       5.509947       149.9333 
 1830   0.0000       5.526067       150.3719 
 1831   0.0000       5.554528       151.1464 
 1832   0.0000       5.576132       151.7343 
 1833   0.0000       5.582860       151.9173 
 1834   0.0000       5.597935       152.3276 
 1835   0.0000       5.610970       152.6823 
 1836   0.0000       5.627931       153.1438 
 1837   0.0000       5.638289       153.4257 
 1838   0.0000       5.649098       153.7198 
 1839   0.0000       5.656863       153.9311 
 1840   0.0000       5.666038       154.1807 
 1841   0.0000       5.675180       154.4295 
 1842   0.0000       5.676711       154.4712 
 1843   0.0000       5.698209       155.0561 
 1844   0.0000       5.701219       155.1381 
 1845   0.0000       5.708818       155.3448 
 1846   0.0000       5.717600       155.5838 
 1847   0.0000       5.725553       155.8002 
 1848   0.0000       5.729499       155.9076 
 1849   0.0000       5.737800       156.1335 
 1850   0.0000       5.745260       156.3365 
 1851   0.0000       5.747589       156.3998 
 1852   0.0000       5.761115       156.7679 
 1853   0.0000       5.764072       156.8484 
 1854   0.0000       5.786466       157.4577 
 1855   0.0000       5.791139       157.5849 
 1856   0.0000       5.803106       157.9105 
 1857   0.0000       5.817886       158.3127 
 1858   0.0000       5.820299       158.3784 
 1859   0.0000       5.825016       158.5067 
 1860   0.0000       5.829774       158.6362 
 1861   0.0000       5.834139       158.7550 
 1862   0.0000       5.838607       158.8766 
 1863   0.0000       5.851067       159.2156 
 1864   0.0000       5.855995       159.3497 
 1865   0.0000       5.862236       159.5195 
 1866   0.0000       5.866590       159.6380 
 1867   0.0000       5.870576       159.7465 
 1868   0.0000       5.877351       159.9308 
 1869   0.0000       5.886056       160.1677 
 1870   0.0000       5.893224       160.3628 
 1871   0.0000       5.903957       160.6548 
 1872   0.0000       5.911536       160.8611 
 1873   0.0000       5.927267       161.2891 
 1874   0.0000       5.941869       161.6865 
 1875   0.0000       5.953950       162.0152 
 1876   0.0000       5.973172       162.5383 
 1877   0.0000       5.978294       162.6776 
 1878   0.0000       5.987394       162.9253 
 1879   0.0000       5.993453       163.0902 
 1880   0.0000       5.996281       163.1671 
 1881   0.0000       6.007614       163.4755 
 1882   0.0000       6.008559       163.5012 
 1883   0.0000       6.013004       163.6222 
 1884   0.0000       6.016346       163.7131 
 1885   0.0000       6.020213       163.8183 
 1886   0.0000       6.021264       163.8469 
 1887   0.0000       6.024275       163.9289 
 1888   0.0000       6.025046       163.9498 
 1889   0.0000       6.027538       164.0177 
 1890   0.0000       6.034375       164.2037 
 1891   0.0000       6.037048       164.2764 
 1892   0.0000       6.039704       164.3487 
 1893   0.0000       6.048399       164.5853 
 1894   0.0000       6.056922       164.8172 
 1895   0.0000       6.063725       165.0023 
 1896   0.0000       6.067046       165.0927 
 1897   0.0000       6.069093       165.1484 
 1898   0.0000       6.070032       165.1740 
 1899   0.0000       6.074780       165.3032 
 1900   0.0000       6.081551       165.4874 
 1901   0.0000       6.092036       165.7727 
 1902   0.0000       6.097906       165.9325 
 1903   0.0000       6.101647       166.0343 
 1904   0.0000       6.104487       166.1115 
 1905   0.0000       6.111595       166.3049 
 1906   0.0000       6.119581       166.5223 
 1907   0.0000       6.122095       166.5907 
 1908   0.0000       6.128801       166.7731 
 1909   0.0000       6.132354       166.8698 
 1910   0.0000       6.137642       167.0137 
 1911   0.0000       6.142098       167.1350 
 1912   0.0000       6.145119       167.2172 
 1913   0.0000       6.153576       167.4473 
 1914   0.0000       6.159029       167.5957 
 1915   0.0000       6.163560       167.7190 
 1916   0.0000       6.171531       167.9359 
 1917   0.0000       6.175068       168.0321 
 1918   0.0000       6.185040       168.3035 
 1919   0.0000       6.186152       168.3338 
 1920   0.0000       6.189967       168.4376 
 1921   0.0000       6.204555       168.8345 
 1922   0.0000       6.219892       169.2519 
 1923   0.0000       6.228921       169.4976 
 1924   0.0000       6.234230       169.6420 
 1925   0.0000       6.237651       169.7351 
 1926   0.0000       6.242771       169.8744 
 1927   0.0000       6.250551       170.0861 
 1928   0.0000       6.266239       170.5130 
 1929   0.0000       6.274104       170.7270 
 1930   0.0000       6.288251       171.1120 
 1931   0.0000       6.295467       171.3084 
 1932   0.0000       6.304568       171.5560 
 1933   0.0000       6.314958       171.8387 
 1934   0.0000       6.332414       172.3137 
 1935   0.0000       6.341077       172.5495 
 1936   0.0000       6.347112       172.7137 
 1937   0.0000       6.349685       172.7837 
 1938   0.0000       6.352053       172.8482 
 1939   0.0000       6.359394       173.0479 
 1940   0.0000       6.366968       173.2540 
 1941   0.0000       6.378655       173.5720 
 1942   0.0000       6.387512       173.8130 
 1943   0.0000       6.401035       174.1810 
 1944   0.0000       6.403330       174.2435 
 1945   0.0000       6.413242       174.5132 
 1946   0.0000       6.425635       174.8504 
 1947   0.0000       6.427825       174.9100 
 1948   0.0000       6.433320       175.0595 
 1949   0.0000       6.443336       175.3321 
 1950   0.0000       6.451081       175.5428 
 1951   0.0000       6.454408       175.6334 
 1952   0.0000       6.466393       175.9595 
 1953   0.0000       6.471966       176.1112 
 1954   0.0000       6.478002       176.2754 
 1955   0.0000       6.487437       176.5321 
 1956   0.0000       6.493735       176.7035 
 1957   0.0000       6.494902       176.7353 
 1958   0.0000       6.497366       176.8023 
 1959   0.0000       6.511186       177.1784 
 1960   0.0000       6.517487       177.3498 
 1961   0.0000       6.537308       177.8892 
 1962   0.0000       6.542933       178.0423 
 1963   0.0000       6.549343       178.2167 
 1964   0.0000       6.553671       178.3345 
 1965   0.0000       6.554169       178.3480 
 1966   0.0000       6.558956       178.4783 
 1967   0.0000       6.563013       178.5887 
 1968   0.0000       6.565649       178.6604 
 1969   0.0000       6.568066       178.7262 
 1970   0.0000       6.569062       178.7533 
 1971   0.0000       6.571034       178.8069 
 1972   0.0000       6.575996       178.9419 
 1973   0.0000       6.580148       179.0549 
 1974   0.0000       6.583093       179.1351 
 1975   0.0000       6.584364       179.1697 
 1976   0.0000       6.585183       179.1920 
 1977   0.0000       6.587564       179.2567 
 1978   0.0000       6.591492       179.3636 
 1979   0.0000       6.592262       179.3846 
 1980   0.0000       6.596697       179.5053 
 1981   0.0000       6.599109       179.5709 
 1982   0.0000       6.600241       179.6017 
 1983   0.0000       6.605469       179.7439 
 1984   0.0000       6.610219       179.8732 
 1985   0.0000       6.614579       179.9918 
 1986   0.0000       6.617728       180.0775 
 1987   0.0000       6.623642       180.2385 
 1988   0.0000       6.625675       180.2938 
 1989   0.0000       6.627425       180.3414 
 1990   0.0000       6.634289       180.5282 
 1991   0.0000       6.635049       180.5489 
 1992   0.0000       6.638567       180.6446 
 1993   0.0000       6.640916       180.7085 
 1994   0.0000       6.643021       180.7658 
 1995   0.0000       6.644732       180.8124 
 1996   0.0000       6.649445       180.9406 
 1997   0.0000       6.651498       180.9965 
 1998   0.0000       6.652213       181.0159 
 1999   0.0000       6.654840       181.0874 
 2000   0.0000       6.658481       181.1865 
 2001   0.0000       6.663256       181.3164 
 2002   0.0000       6.664577       181.3524 
 2003   0.0000       6.665325       181.3727 
 2004   0.0000       6.667862       181.4418 
 2005   0.0000       6.670416       181.5112 
 2006   0.0000       6.671690       181.5459 
 2007   0.0000       6.674934       181.6342 
 2008   0.0000       6.676401       181.6741 
 2009   0.0000       6.677688       181.7091 
 2010   0.0000       6.677877       181.7143 
 2011   0.0000       6.681156       181.8035 
 2012   0.0000       6.682508       181.8403 
 2013   0.0000       6.683645       181.8712 
 2014   0.0000       6.686923       181.9604 
 2015   0.0000       6.687399       181.9734 
 2016   0.0000       6.690193       182.0494 
 2017   0.0000       6.692757       182.1192 
 2018   0.0000       6.694570       182.1685 
 2019   0.0000       6.696024       182.2081 
 2020   0.0000       6.697745       182.2549 
 2021   0.0000       6.699001       182.2891 
 2022   0.0000       6.702296       182.3788 
 2023   0.0000       6.703187       182.4030 
 2024   0.0000       6.704827       182.4476 
 2025   0.0000       6.708471       182.5468 
 2026   0.0000       6.710049       182.5897 
 2027   0.0000       6.711825       182.6381 
 2028   0.0000       6.713737       182.6901 
 2029   0.0000       6.717437       182.7908 
 2030   0.0000       6.720466       182.8732 
 2031   0.0000       6.721321       182.8964 
 2032   0.0000       6.723286       182.9499 
 2033   0.0000       6.725286       183.0043 
 2034   0.0000       6.729427       183.1170 
 2035   0.0000       6.730215       183.1385 
 2036   0.0000       6.733900       183.2387 
 2037   0.0000       6.736440       183.3079 
 2038   0.0000       6.738104       183.3531 
 2039   0.0000       6.739870       183.4012 
 2040   0.0000       6.741480       183.4450 
 2041   0.0000       6.744260       183.5206 
 2042   0.0000       6.745150       183.5449 
 2043   0.0000       6.746565       183.5834 
 2044   0.0000       6.747795       183.6168 
 2045   0.0000       6.751337       183.7132 
 2046   0.0000       6.755223       183.8190 
 2047   0.0000       6.758661       183.9125 
 2048   0.0000       6.762514       184.0174 
 2049   0.0000       6.766672       184.1305 
 2050   0.0000       6.767517       184.1535 
 2051   0.0000       6.769752       184.2143 
 2052   0.0000       6.772074       184.2775 
 2053   0.0000       6.777500       184.4251 
 2054   0.0000       6.779607       184.4825 
 2055   0.0000       6.779763       184.4867 
 2056   0.0000       6.781544       184.5352 
 2057   0.0000       6.785135       184.6329 
 2058   0.0000       6.788341       184.7201 
 2059   0.0000       6.789337       184.7473 
 2060   0.0000       6.795506       184.9151 
 2061   0.0000       6.797624       184.9727 
 2062   0.0000       6.799906       185.0349 
 2063   0.0000       6.800110       185.0404 
 2064   0.0000       6.803357       185.1287 
 2065   0.0000       6.805634       185.1907 
 2066   0.0000       6.811508       185.3506 
 2067   0.0000       6.813366       185.4011 
 2068   0.0000       6.817470       185.5128 
 2069   0.0000       6.822108       185.6390 
 2070   0.0000       6.823404       185.6743 
 2071   0.0000       6.824219       185.6964 
 2072   0.0000       6.828458       185.8118 
 2073   0.0000       6.832539       185.9229 
 2074   0.0000       6.838282       186.0791 
 2075   0.0000       6.841032       186.1539 
 2076   0.0000       6.843425       186.2191 
 2077   0.0000       6.845119       186.2652 
 2078   0.0000       6.847855       186.3396 
 2079   0.0000       6.851774       186.4463 
 2080   0.0000       6.852701       186.4715 
 2081   0.0000       6.859842       186.6658 
 2082   0.0000       6.861940       186.7229 
 2083   0.0000       6.862950       186.7504 
 2084   0.0000       6.868481       186.9009 
 2085   0.0000       6.869151       186.9191 
 2086   0.0000       6.873298       187.0320 
 2087   0.0000       6.877092       187.1352 
 2088   0.0000       6.883826       187.3184 
 2089   0.0000       6.886090       187.3800 
 2090   0.0000       6.887386       187.4153 
 2091   0.0000       6.894208       187.6009 
 2092   0.0000       6.897720       187.6965 
 2093   0.0000       6.901740       187.8059 
 2094   0.0000       6.904228       187.8736 
 2095   0.0000       6.906401       187.9327 
 2096   0.0000       6.908916       188.0012 
 2097   0.0000       6.911754       188.0784 
 2098   0.0000       6.913711       188.1317 
 2099   0.0000       6.916149       188.1980 
 2100   0.0000       6.916369       188.2040 
 2101   0.0000       6.921883       188.3540 
 2102   0.0000       6.926144       188.4700 
 2103   0.0000       6.930225       188.5810 
 2104   0.0000       6.932816       188.6515 
 2105   0.0000       6.939748       188.8401 
 2106   0.0000       6.943660       188.9466 
 2107   0.0000       6.944466       188.9685 
 2108   0.0000       6.949868       189.1155 
 2109   0.0000       6.954277       189.2355 
 2110   0.0000       6.958713       189.3562 
 2111   0.0000       6.967008       189.5819 
 2112   0.0000       6.970707       189.6826 
 2113   0.0000       6.978453       189.8934 
 2114   0.0000       6.981191       189.9679 
 2115   0.0000       6.987991       190.1529 
 2116   0.0000       6.991350       190.2443 
 2117   0.0000       6.997433       190.4098 
 2118   0.0000       6.999904       190.4771 
 2119   0.0000       7.009106       190.7275 
 2120   0.0000       7.011315       190.7876 
 2121   0.0000       7.021813       191.0732 
 2122   0.0000       7.035878       191.4560 
 2123   0.0000       7.040247       191.5749 
 2124   0.0000       7.046882       191.7554 
 2125   0.0000       7.052078       191.8968 
 2126   0.0000       7.056044       192.0047 
 2127   0.0000       7.061637       192.1569 
 2128   0.0000       7.063695       192.2129 
 2129   0.0000       7.066396       192.2864 
 2130   0.0000       7.067228       192.3090 
 2131   0.0000       7.076507       192.5615 
 2132   0.0000       7.098209       193.1521 
 2133   0.0000       7.111779       193.5213 
 2134   0.0000       7.121590       193.7883 
 2135   0.0000       7.137121       194.2109 
 2136   0.0000       7.139504       194.2758 
 2137   0.0000       7.141919       194.3415 
 2138   0.0000       7.151179       194.5935 
 2139   0.0000       7.163047       194.9164 
 2140   0.0000       7.189363       195.6325 
 2141   0.0000       7.197623       195.8573 
 2142   0.0000       7.213677       196.2941 
 2143   0.0000       7.218470       196.4246 
 2144   0.0000       7.225852       196.6254 
 2145   0.0000       7.227791       196.6782 
 2146   0.0000       7.232376       196.8030 
 2147   0.0000       7.239056       196.9847 
 2148   0.0000       7.245549       197.1614 
 2149   0.0000       7.251940       197.3353 
 2150   0.0000       7.261831       197.6045 
 2151   0.0000       7.274964       197.9618 
 2152   0.0000       7.275959       197.9889 
 2153   0.0000       7.280979       198.1255 
 2154   0.0000       7.289931       198.3691 
 2155   0.0000       7.294778       198.5010 
 2156   0.0000       7.303163       198.7292 
 2157   0.0000       7.304971       198.7784 
 2158   0.0000       7.315541       199.0660 
 2159   0.0000       7.317144       199.1096 
 2160   0.0000       7.325399       199.3342 
 2161   0.0000       7.329802       199.4541 
 2162   0.0000       7.344537       199.8550 
 2163   0.0000       7.352078       200.0602 
 2164   0.0000       7.359536       200.2632 
 2165   0.0000       7.360980       200.3024 
 2166   0.0000       7.366811       200.4611 
 2167   0.0000       7.367634       200.4835 
 2168   0.0000       7.368897       200.5179 
 2169   0.0000       7.381517       200.8613 
 2170   0.0000       7.389886       201.0890 
 2171   0.0000       7.393557       201.1889 
 2172   0.0000       7.398576       201.3255 
 2173   0.0000       7.401136       201.3951 
 2174   0.0000       7.403968       201.4722 
 2175   0.0000       7.409543       201.6239 
 2176   0.0000       7.411169       201.6682 
 2177   0.0000       7.419054       201.8827 
 2178   0.0000       7.420746       201.9288 
 2179   0.0000       7.429526       202.1677 
 2180   0.0000       7.433182       202.2672 
 2181   0.0000       7.443597       202.5506 
 2182   0.0000       7.454862       202.8571 
 2183   0.0000       7.458653       202.9603 
 2184   0.0000       7.465854       203.1562 
 2185   0.0000       7.471033       203.2971 
 2186   0.0000       7.478444       203.4988 
 2187   0.0000       7.484157       203.6543 
 2188   0.0000       7.486888       203.7286 
 2189   0.0000       7.487855       203.7549 
 2190   0.0000       7.502584       204.1557 
 2191   0.0000       7.510074       204.3595 
 2192   0.0000       7.515169       204.4981 
 2193   0.0000       7.518555       204.5903 
 2194   0.0000       7.520770       204.6506 
 2195   0.0000       7.529992       204.9015 
 2196   0.0000       7.546047       205.3384 
 2197   0.0000       7.547765       205.3851 
 2198   0.0000       7.552592       205.5165 
 2199   0.0000       7.586105       206.4284 
 2200   0.0000       7.596544       206.7125 
 2201   0.0000       7.612106       207.1359 
 2202   0.0000       7.631002       207.6501 
 2203   0.0000       7.642680       207.9679 
 2204   0.0000       7.670796       208.7330 
 2205   0.0000       7.707148       209.7222 
 2206   0.0000       7.753084       210.9721 
 2207   0.0000       7.795459       212.1252 
 2208   0.0000       7.935418       215.9337 
 2209   0.0000       7.956886       216.5179 
 2210   0.0000       8.044482       218.9015 
 2211   0.0000       8.063839       219.4282 
 2212   0.0000       8.104745       220.5413 
 2213   0.0000       8.152758       221.8478 
 2214   0.0000       8.155480       221.9219 
 2215   0.0000       8.168486       222.2758 
 2216   0.0000       8.190917       222.8862 
 2217   0.0000       8.210872       223.4292 
 2218   0.0000       8.229617       223.9393 
 2219   0.0000       8.245795       224.3795 
 2220   0.0000       8.253021       224.5761 
 2221   0.0000       8.258402       224.7225 
 2222   0.0000       8.262773       224.8415 
 2223   0.0000       8.265664       224.9202 
 2224   0.0000       8.267280       224.9641 
 2225   0.0000       8.276155       225.2056 
 2226   0.0000       8.310595       226.1428 
 2227   0.0000       8.317185       226.3221 
 2228   0.0000       8.332004       226.7254 
 2229   0.0000       8.371602       227.8029 
 2230   0.0000       8.390347       228.3129 
 2231   0.0000       8.397352       228.5036 
 2232   0.0000       8.398869       228.5448 
 2233   0.0000       8.446577       229.8430 
 2234   0.0000       8.544242       232.5007 
 2235   0.0000      12.986960       353.3932 
 2236   0.0000      13.057636       355.3163 
 2237   0.0000      13.262406       360.8884 
 2238   0.0000      13.333646       362.8269 
 2239   0.0000      13.411304       364.9401 
 2240   0.0000      13.446806       365.9062 
 2241   0.0000      13.514344       367.7440 
 2242   0.0000      13.555217       368.8562 
 2243   0.0000      13.580285       369.5383 
 2244   0.0000      13.613691       370.4474 
 2245   0.0000      13.792604       375.3158 
 2246   0.0000      13.833887       376.4392 
 2247   0.0000      13.933278       379.1438 
 2248   0.0000      13.949614       379.5883 
 2249   0.0000      14.023389       381.5958 
 2250   0.0000      14.089645       383.3987 
 2251   0.0000      14.298643       389.0859 
 2252   0.0000      14.356451       390.6589 
 2253   0.0000      14.424930       392.5223 
 2254   0.0000      14.475754       393.9053 
 2255   0.0000      14.553050       396.0086 
 2256   0.0000      14.873410       404.7261 
 2257   0.0000      14.959646       407.0727 
 2258   0.0000      15.064384       409.9227 
 2259   0.0000      15.089872       410.6163 
 2260   0.0000      15.131757       411.7560 
 2261   0.0000      15.201676       413.6586 
 2262   0.0000      15.352861       417.7726 
 2263   0.0000      15.571653       423.7262 
 2264   0.0000      15.986101       435.0039 
 2265   0.0000      16.755823       455.9491 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.222489
   1 H :    0.208093
   2 H :    0.224834
   3 C :   -0.177485
   4 H :    0.222279
   5 H :    0.157620
   6 C :   -0.502411
   7 H :    0.193948
   8 H :    0.203185
   9 C :   -0.161248
  10 H :    0.153524
  11 H :    0.216944
  12 O :   -0.610935
  13 H :    0.310866
  14 O :   -0.489904
  15 H :    0.242962
  16 O :   -0.601015
  17 H :    0.272807
  18 H :    0.281109
  19 O :   -0.522348
  20 H :    0.262611
  21 H :    0.267848
  22 O :   -0.514388
  23 H :    0.310916
  24 H :    0.179505
  25 O :   -0.446683
  26 H :    0.254092
  27 H :    0.219160
  28 O :   -0.588385
  29 H :    0.317434
  30 H :    0.305578
  31 O :   -0.505300
  32 H :    0.253417
  33 H :    0.230326
  34 O :   -0.499297
  35 H :    0.298237
  36 H :    0.244516
  37 O :   -0.665368
  38 H :    0.326009
  39 H :    0.291011
  40 O :   -0.598878
  41 H :    0.364815
  42 H :    0.238429
  43 O :   -0.599226
  44 H :    0.324033
  45 H :    0.318780
  46 O :   -0.502326
  47 H :    0.261135
  48 H :    0.265421
  49 O :   -0.502322
  50 H :    0.230486
  51 H :    0.263699
  52 O :   -0.672931
  53 H :    0.310149
  54 H :    0.328139
  55 O :   -0.649437
  56 H :    0.345203
  57 H :    0.294922
  58 O :   -0.628597
  59 H :    0.331569
  60 H :    0.295735
  61 O :   -0.535292
  62 H :    0.246973
  63 H :    0.277944
  64 O :   -0.565209
  65 H :    0.246033
  66 H :    0.296459
  67 O :   -0.676683
  68 H :    0.371012
  69 H :    0.320180
  70 O :   -0.560293
  71 H :    0.267376
  72 H :    0.322456
  73 O :   -0.573858
  74 H :    0.286200
  75 H :    0.278887
  76 O :   -0.568164
  77 H :    0.253409
  78 H :    0.312867
  79 O :   -0.501111
  80 H :    0.307203
  81 H :    0.238570
  82 O :   -0.521494
  83 H :    0.259378
  84 H :    0.284294
  85 O :   -0.618337
  86 H :    0.328119
  87 H :    0.302531
  88 O :   -0.593433
  89 H :    0.261926
  90 H :    0.291686
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.634836
   1 H :    0.130902
   2 H :    0.175790
   3 C :   -0.398001
   4 H :    0.164736
   5 H :    0.137783
   6 C :   -0.363806
   7 H :    0.154131
   8 H :    0.163165
   9 C :   -0.594523
  10 H :    0.140646
  11 H :    0.122624
  12 O :    0.260592
  13 H :    0.013307
  14 O :    0.311198
  15 H :   -0.049029
  16 O :    0.276692
  17 H :   -0.156270
  18 H :   -0.147922
  19 O :    0.285114
  20 H :   -0.180187
  21 H :   -0.149577
  22 O :    0.296824
  23 H :   -0.109045
  24 H :   -0.138858
  25 O :    0.352295
  26 H :   -0.127513
  27 H :   -0.115720
  28 O :    0.224708
  29 H :   -0.088799
  30 H :   -0.107334
  31 O :    0.245706
  32 H :   -0.087127
  33 H :   -0.124168
  34 O :    0.273955
  35 H :    0.002942
  36 H :   -0.174231
  37 O :    0.208273
  38 H :   -0.221307
  39 H :   -0.157160
  40 O :    0.149581
  41 H :   -0.048064
  42 H :   -0.104236
  43 O :    0.275202
  44 H :   -0.073524
  45 H :   -0.103080
  46 O :    0.294721
  47 H :   -0.119422
  48 H :   -0.094031
  49 O :    0.312366
  50 H :   -0.112706
  51 H :   -0.220527
  52 O :    0.167077
  53 H :   -0.171197
  54 H :   -0.082169
  55 O :    0.207972
  56 H :   -0.092735
  57 H :   -0.147403
  58 O :    0.196750
  59 H :   -0.134447
  60 H :   -0.072791
  61 O :    0.268193
  62 H :   -0.134456
  63 H :   -0.133373
  64 O :    0.184597
  65 H :   -0.116769
  66 H :   -0.079025
  67 O :    0.119736
  68 H :    0.002272
  69 H :   -0.116459
  70 O :    0.262957
  71 H :   -0.088361
  72 H :   -0.116444
  73 O :    0.260352
  74 H :   -0.120683
  75 H :   -0.159809
  76 O :    0.340632
  77 H :   -0.133664
  78 H :   -0.193955
  79 O :    0.238440
  80 H :   -0.048927
  81 H :   -0.091751
  82 O :    0.313392
  83 H :   -0.106461
  84 H :   -0.118065
  85 O :    0.192279
  86 H :   -0.075419
  87 H :   -0.119387
  88 O :    0.204802
  89 H :   -0.122081
  90 H :   -0.155869
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.578359  s :     2.578359
      pz      :     0.819941  p :     2.533707
      px      :     0.820974
      py      :     0.892792
      dz2     :     0.244173  d :     1.042540
      dxz     :     0.171152
      dyz     :     0.187733
      dx2y2   :     0.206779
      dxy     :     0.232702
      f0      :     0.058343  f :     0.480231
      f+1     :     0.091025
      f-1     :     0.041263
      f+2     :     0.076165
      f-2     :     0.076987
      f+3     :     0.081058
      f-3     :     0.055391
  1 H s       :     0.657381  s :     0.657381
      pz      :     0.103252  p :     0.184401
      px      :     0.039215
      py      :     0.041934
      dz2     :     0.008854  d :     0.027316
      dxz     :     0.007453
      dyz     :     0.006929
      dx2y2   :     0.002403
      dxy     :     0.001677
  2 H s       :     0.653608  s :     0.653608
      pz      :     0.029331  p :     0.144243
      px      :     0.069166
      py      :     0.045746
      dz2     :     0.003130  d :     0.026358
      dxz     :     0.006304
      dyz     :     0.000760
      dx2y2   :     0.008291
      dxy     :     0.007874
  3 C s       :     2.576594  s :     2.576594
      pz      :     0.870156  p :     2.618932
      px      :     0.867348
      py      :     0.881429
      dz2     :     0.189759  d :     0.863049
      dxz     :     0.151709
      dyz     :     0.172673
      dx2y2   :     0.150299
      dxy     :     0.198609
      f0      :     0.060054  f :     0.339427
      f+1     :     0.034387
      f-1     :     0.044973
      f+2     :     0.051735
      f-2     :     0.044935
      f+3     :     0.062692
      f-3     :     0.040650
  4 H s       :     0.651409  s :     0.651409
      pz      :     0.042541  p :     0.154543
      px      :     0.061699
      py      :     0.050303
      dz2     :     0.002816  d :     0.029312
      dxz     :     0.007179
      dyz     :     0.002594
      dx2y2   :     0.008686
      dxy     :     0.008036
  5 H s       :     0.661797  s :     0.661797
      pz      :     0.064842  p :     0.169114
      px      :     0.055661
      py      :     0.048611
      dz2     :     0.009155  d :     0.031307
      dxz     :     0.007897
      dyz     :     0.006840
      dx2y2   :     0.004103
      dxy     :     0.003313
  6 C s       :     2.576703  s :     2.576703
      pz      :     0.874681  p :     2.617327
      px      :     0.871907
      py      :     0.870740
      dz2     :     0.191570  d :     0.834554
      dxz     :     0.122090
      dyz     :     0.187482
      dx2y2   :     0.168915
      dxy     :     0.164497
      f0      :     0.060079  f :     0.335222
      f+1     :     0.031402
      f-1     :     0.055741
      f+2     :     0.049108
      f-2     :     0.042782
      f+3     :     0.062120
      f-3     :     0.033989
  7 H s       :     0.653539  s :     0.653539
      pz      :     0.061595  p :     0.161529
      px      :     0.048109
      py      :     0.051825
      dz2     :     0.009169  d :     0.030801
      dxz     :     0.007341
      dyz     :     0.007559
      dx2y2   :     0.004324
      dxy     :     0.002408
  8 H s       :     0.650325  s :     0.650325
      pz      :     0.040956  p :     0.157220
      px      :     0.069594
      py      :     0.046670
      dz2     :     0.002798  d :     0.029290
      dxz     :     0.008456
      dyz     :     0.000782
      dx2y2   :     0.008719
      dxy     :     0.008535
  9 C s       :     2.588166  s :     2.588166
      pz      :     0.841470  p :     2.543689
      px      :     0.825342
      py      :     0.876876
      dz2     :     0.234310  d :     1.000197
      dxz     :     0.113532
      dyz     :     0.183902
      dx2y2   :     0.234483
      dxy     :     0.233969
      f0      :     0.052578  f :     0.462472
      f+1     :     0.048915
      f-1     :     0.060541
      f+2     :     0.086773
      f-2     :     0.064749
      f+3     :     0.083959
      f-3     :     0.064956
 10 H s       :     0.674998  s :     0.674998
      pz      :     0.039493  p :     0.155159
      px      :     0.068910
      py      :     0.046756
      dz2     :     0.003123  d :     0.029197
      dxz     :     0.007857
      dyz     :     0.001043
      dx2y2   :     0.008642
      dxy     :     0.008533
 11 H s       :     0.687300  s :     0.687300
      pz      :     0.076970  p :     0.160323
      px      :     0.042155
      py      :     0.041198
      dz2     :     0.010740  d :     0.029753
      dxz     :     0.008443
      dyz     :     0.008478
      dx2y2   :     0.001485
      dxy     :     0.000605
 12 O s       :     3.167270  s :     3.167270
      pz      :     1.235676  p :     4.219045
      px      :     1.490185
      py      :     1.493183
      dz2     :     0.094967  d :     0.286338
      dxz     :     0.047879
      dyz     :     0.043501
      dx2y2   :     0.057773
      dxy     :     0.042219
      f0      :     0.009152  f :     0.066754
      f+1     :     0.010405
      f-1     :     0.012233
      f+2     :     0.010166
      f-2     :     0.009971
      f+3     :     0.009040
      f-3     :     0.005788
 13 H s       :     0.554649  s :     0.554649
      pz      :     0.171372  p :     0.347604
      px      :     0.085100
      py      :     0.091132
      dz2     :     0.027229  d :     0.084440
      dxz     :     0.024840
      dyz     :     0.026201
      dx2y2   :     0.003636
      dxy     :     0.002533
 14 O s       :     3.100509  s :     3.100509
      pz      :     1.458298  p :     4.178733
      px      :     1.228094
      py      :     1.492341
      dz2     :     0.098409  d :     0.331642
      dxz     :     0.069234
      dyz     :     0.039348
      dx2y2   :     0.063415
      dxy     :     0.061235
      f0      :     0.015585  f :     0.077918
      f+1     :     0.016266
      f-1     :     0.003277
      f+2     :     0.013421
      f-2     :     0.015205
      f+3     :     0.008330
      f-3     :     0.005835
 15 H s       :     0.570626  s :     0.570626
      pz      :     0.115293  p :     0.374892
      px      :     0.148633
      py      :     0.110967
      dz2     :     0.015553  d :     0.103511
      dxz     :     0.028437
      dyz     :     0.008731
      dx2y2   :     0.023814
      dxy     :     0.026976
 16 O s       :     3.164309  s :     3.164309
      pz      :     1.452436  p :     4.427539
      px      :     1.466444
      py      :     1.508659
      dz2     :     0.029423  d :     0.111266
      dxz     :     0.014105
      dyz     :     0.022607
      dx2y2   :     0.020754
      dxy     :     0.024377
      f0      :     0.002947  f :     0.020194
      f+1     :     0.002588
      f-1     :     0.004787
      f+2     :     0.002728
      f-2     :     0.000906
      f+3     :     0.002707
      f-3     :     0.003531
 17 H s       :     0.619399  s :     0.619399
      pz      :     0.215033  p :     0.438798
      px      :     0.095224
      py      :     0.128541
      dz2     :     0.034439  d :     0.098073
      dxz     :     0.023929
      dyz     :     0.026250
      dx2y2   :     0.006137
      dxy     :     0.007318
 18 H s       :     0.603136  s :     0.603136
      pz      :     0.094537  p :     0.445368
      px      :     0.179927
      py      :     0.170904
      dz2     :     0.010254  d :     0.099418
      dxz     :     0.017141
      dyz     :     0.012010
      dx2y2   :     0.034664
      dxy     :     0.025348
 19 O s       :     3.157184  s :     3.157184
      pz      :     1.576424  p :     4.427260
      px      :     1.537594
      py      :     1.313241
      dz2     :     0.010605  d :     0.111006
      dxz     :     0.011201
      dyz     :     0.032712
      dx2y2   :     0.022437
      dxy     :     0.034050
      f0      :     0.001618  f :     0.019437
      f+1     :     0.001334
      f-1     :     0.001696
      f+2     :     0.003028
      f-2     :     0.004566
      f+3     :     0.004770
      f-3     :     0.002426
 20 H s       :     0.598158  s :     0.598158
      pz      :     0.146519  p :     0.480672
      px      :     0.120878
      py      :     0.213274
      dz2     :     0.021107  d :     0.101357
      dxz     :     0.010528
      dyz     :     0.025624
      dx2y2   :     0.019336
      dxy     :     0.024763
 21 H s       :     0.628439  s :     0.628439
      pz      :     0.118749  p :     0.415692
      px      :     0.157367
      py      :     0.139575
      dz2     :     0.009461  d :     0.105446
      dxz     :     0.014146
      dyz     :     0.023385
      dx2y2   :     0.032440
      dxy     :     0.026014
 22 O s       :     3.160772  s :     3.160772
      pz      :     1.483327  p :     4.394003
      px      :     1.492964
      py      :     1.417712
      dz2     :     0.006653  d :     0.126334
      dxz     :     0.023976
      dyz     :     0.037476
      dx2y2   :     0.050494
      dxy     :     0.007735
      f0      :     0.003789  f :     0.022068
      f+1     :     0.001325
      f-1     :     0.001025
      f+2     :     0.008807
      f-2     :     0.000647
      f+3     :     0.002239
      f-3     :     0.004236
 23 H s       :     0.591852  s :     0.591852
      pz      :     0.128423  p :     0.427109
      px      :     0.083876
      py      :     0.214810
      dz2     :     0.017796  d :     0.090084
      dxz     :     0.007479
      dyz     :     0.024863
      dx2y2   :     0.020459
      dxy     :     0.019487
 24 H s       :     0.626196  s :     0.626196
      pz      :     0.140920  p :     0.408312
      px      :     0.172006
      py      :     0.095386
      dz2     :     0.025039  d :     0.104350
      dxz     :     0.026336
      dyz     :     0.012026
      dx2y2   :     0.021400
      dxy     :     0.019550
 25 O s       :     3.148129  s :     3.148129
      pz      :     1.604640  p :     4.352265
      px      :     1.282936
      py      :     1.464690
      dz2     :     0.029641  d :     0.126397
      dxz     :     0.005353
      dyz     :     0.008492
      dx2y2   :     0.019681
      dxy     :     0.063228
      f0      :     0.002163  f :     0.020914
      f+1     :     0.002230
      f-1     :     0.001829
      f+2     :     0.000475
      f-2     :     0.001431
      f+3     :     0.006179
      f-3     :     0.006608
 26 H s       :     0.623334  s :     0.623334
      pz      :     0.124064  p :     0.396812
      px      :     0.151466
      py      :     0.121282
      dz2     :     0.008836  d :     0.107367
      dxz     :     0.032499
      dyz     :     0.007313
      dx2y2   :     0.025410
      dxy     :     0.033309
 27 H s       :     0.615276  s :     0.615276
      pz      :     0.117755  p :     0.397350
      px      :     0.108348
      py      :     0.171247
      dz2     :     0.009458  d :     0.103094
      dxz     :     0.016732
      dyz     :     0.020732
      dx2y2   :     0.031813
      dxy     :     0.024359
 28 O s       :     3.201826  s :     3.201826
      pz      :     1.520831  p :     4.449267
      px      :     1.412288
      py      :     1.516148
      dz2     :     0.021050  d :     0.102721
      dxz     :     0.020556
      dyz     :     0.023238
      dx2y2   :     0.025295
      dxy     :     0.012583
      f0      :     0.001293  f :     0.021477
      f+1     :     0.004983
      f-1     :     0.003533
      f+2     :     0.005283
      f-2     :     0.001592
      f+3     :     0.002612
      f-3     :     0.002181
 29 H s       :     0.597911  s :     0.597911
      pz      :     0.095024  p :     0.403123
      px      :     0.213668
      py      :     0.094432
      dz2     :     0.008115  d :     0.087764
      dxz     :     0.026048
      dyz     :     0.003339
      dx2y2   :     0.025965
      dxy     :     0.024297
 30 H s       :     0.602388  s :     0.602388
      pz      :     0.171965  p :     0.409778
      px      :     0.082444
      py      :     0.155369
      dz2     :     0.027079  d :     0.095168
      dxz     :     0.013592
      dyz     :     0.025109
      dx2y2   :     0.015821
      dxy     :     0.013566
 31 O s       :     3.194565  s :     3.194565
      pz      :     1.321582  p :     4.433256
      px      :     1.610282
      py      :     1.501392
      dz2     :     0.023604  d :     0.105704
      dxz     :     0.017110
      dyz     :     0.045136
      dx2y2   :     0.005220
      dxy     :     0.014634
      f0      :     0.002785  f :     0.020769
      f+1     :     0.001405
      f-1     :     0.006601
      f+2     :     0.003700
      f-2     :     0.004011
      f+3     :     0.001842
      f-3     :     0.000425
 32 H s       :     0.604984  s :     0.604984
      pz      :     0.156699  p :     0.383372
      px      :     0.105311
      py      :     0.121362
      dz2     :     0.027495  d :     0.098771
      dxz     :     0.025938
      dyz     :     0.031097
      dx2y2   :     0.006481
      dxy     :     0.007759
 33 H s       :     0.613286  s :     0.613286
      pz      :     0.119677  p :     0.415620
      px      :     0.120022
      py      :     0.175921
      dz2     :     0.019973  d :     0.095262
      dxz     :     0.013459
      dyz     :     0.021291
      dx2y2   :     0.020159
      dxy     :     0.020380
 34 O s       :     3.189223  s :     3.189223
      pz      :     1.485464  p :     4.379020
      px      :     1.309555
      py      :     1.584001
      dz2     :     0.032487  d :     0.134606
      dxz     :     0.041570
      dyz     :     0.009933
      dx2y2   :     0.024202
      dxy     :     0.026415
      f0      :     0.005889  f :     0.023196
      f+1     :     0.005007
      f-1     :     0.000656
      f+2     :     0.005177
      f-2     :     0.002173
      f+3     :     0.003033
      f-3     :     0.001260
 35 H s       :     0.593947  s :     0.593947
      pz      :     0.129674  p :     0.318991
      px      :     0.100327
      py      :     0.088991
      dz2     :     0.019934  d :     0.084119
      dxz     :     0.024393
      dyz     :     0.013307
      dx2y2   :     0.012142
      dxy     :     0.014343
 36 H s       :     0.613630  s :     0.613630
      pz      :     0.142145  p :     0.455474
      px      :     0.186999
      py      :     0.126330
      dz2     :     0.016572  d :     0.105128
      dxz     :     0.029433
      dyz     :     0.011464
      dx2y2   :     0.021587
      dxy     :     0.026072
 37 O s       :     3.176263  s :     3.176263
      pz      :     1.550808  p :     4.506723
      px      :     1.642165
      py      :     1.313750
      dz2     :     0.011997  d :     0.091282
      dxz     :     0.006494
      dyz     :     0.035139
      dx2y2   :     0.029211
      dxy     :     0.008441
      f0      :     0.002040  f :     0.017459
      f+1     :     0.000520
      f-1     :     0.004512
      f+2     :     0.004207
      f-2     :     0.002545
      f+3     :     0.002436
      f-3     :     0.001199
 38 H s       :     0.598673  s :     0.598673
      pz      :     0.137841  p :     0.515973
      px      :     0.122627
      py      :     0.255504
      dz2     :     0.012643  d :     0.106662
      dxz     :     0.006063
      dyz     :     0.032147
      dx2y2   :     0.023872
      dxy     :     0.031937
 39 H s       :     0.623900  s :     0.623900
      pz      :     0.179646  p :     0.429177
      px      :     0.125740
      py      :     0.123792
      dz2     :     0.028806  d :     0.104083
      dxz     :     0.019761
      dyz     :     0.023701
      dx2y2   :     0.014364
      dxy     :     0.017452
 40 O s       :     3.234682  s :     3.234682
      pz      :     1.557552  p :     4.539577
      px      :     1.662041
      py      :     1.319984
      dz2     :     0.003132  d :     0.060809
      dxz     :     0.006040
      dyz     :     0.034006
      dx2y2   :     0.010871
      dxy     :     0.006759
      f0      :     0.002363  f :     0.015351
      f+1     :     0.000392
      f-1     :     0.004061
      f+2     :     0.003795
      f-2     :     0.002084
      f+3     :     0.001419
      f-3     :     0.001238
 41 H s       :     0.607590  s :     0.607590
      pz      :     0.117100  p :     0.350588
      px      :     0.108371
      py      :     0.125118
      dz2     :     0.012834  d :     0.089886
      dxz     :     0.010112
      dyz     :     0.025415
      dx2y2   :     0.020306
      dxy     :     0.021218
 42 H s       :     0.630642  s :     0.630642
      pz      :     0.150452  p :     0.380001
      px      :     0.112256
      py      :     0.117293
      dz2     :     0.020633  d :     0.093593
      dxz     :     0.015145
      dyz     :     0.025212
      dx2y2   :     0.015359
      dxy     :     0.017245
 43 O s       :     3.183160  s :     3.183160
      pz      :     1.495230  p :     4.440390
      px      :     1.530563
      py      :     1.414597
      dz2     :     0.009986  d :     0.082718
      dxz     :     0.011262
      dyz     :     0.034967
      dx2y2   :     0.009697
      dxy     :     0.016807
      f0      :     0.002654  f :     0.018530
      f+1     :     0.002224
      f-1     :     0.003867
      f+2     :     0.001626
      f-2     :     0.003725
      f+3     :     0.001824
      f-3     :     0.002609
 44 H s       :     0.613478  s :     0.613478
      pz      :     0.106358  p :     0.363387
      px      :     0.127047
      py      :     0.129982
      dz2     :     0.009911  d :     0.096659
      dxz     :     0.015085
      dyz     :     0.019837
      dx2y2   :     0.030751
      dxy     :     0.021075
 45 H s       :     0.618206  s :     0.618206
      pz      :     0.162249  p :     0.381474
      px      :     0.110041
      py      :     0.109184
      dz2     :     0.030386  d :     0.103401
      dxz     :     0.023467
      dyz     :     0.024193
      dx2y2   :     0.014096
      dxy     :     0.011259
 46 O s       :     3.189891  s :     3.189891
      pz      :     1.510854  p :     4.427708
      px      :     1.594597
      py      :     1.322257
      dz2     :     0.011569  d :     0.068758
      dxz     :     0.002225
      dyz     :     0.026982
      dx2y2   :     0.019516
      dxy     :     0.008466
      f0      :     0.002624  f :     0.018922
      f+1     :     0.000925
      f-1     :     0.005723
      f+2     :     0.003705
      f-2     :     0.002148
      f+3     :     0.002691
      f-3     :     0.001106
 47 H s       :     0.619459  s :     0.619459
      pz      :     0.120514  p :     0.393065
      px      :     0.124850
      py      :     0.147702
      dz2     :     0.011679  d :     0.106898
      dxz     :     0.006573
      dyz     :     0.032168
      dx2y2   :     0.025313
      dxy     :     0.031165
 48 H s       :     0.623452  s :     0.623452
      pz      :     0.161204  p :     0.371228
      px      :     0.111858
      py      :     0.098166
      dz2     :     0.031415  d :     0.099351
      dxz     :     0.022158
      dyz     :     0.022607
      dx2y2   :     0.010300
      dxy     :     0.012871
 49 O s       :     3.174744  s :     3.174744
      pz      :     1.442550  p :     4.399742
      px      :     1.554222
      py      :     1.402969
      dz2     :     0.023477  d :     0.094082
      dxz     :     0.025408
      dyz     :     0.010144
      dx2y2   :     0.026346
      dxy     :     0.008708
      f0      :     0.002275  f :     0.019067
      f+1     :     0.004585
      f-1     :     0.002966
      f+2     :     0.002636
      f-2     :     0.001249
      f+3     :     0.001218
      f-3     :     0.004137
 50 H s       :     0.625575  s :     0.625575
      pz      :     0.096848  p :     0.383880
      px      :     0.113066
      py      :     0.173967
      dz2     :     0.012336  d :     0.103250
      dxz     :     0.002678
      dyz     :     0.028906
      dx2y2   :     0.025725
      dxy     :     0.033605
 51 H s       :     0.615032  s :     0.615032
      pz      :     0.233207  p :     0.496584
      px      :     0.163005
      py      :     0.100372
      dz2     :     0.035547  d :     0.108911
      dxz     :     0.030761
      dyz     :     0.025404
      dx2y2   :     0.009686
      dxy     :     0.007513
 52 O s       :     3.217500  s :     3.217500
      pz      :     1.435454  p :     4.526351
      px      :     1.488264
      py      :     1.602633
      dz2     :     0.028635  d :     0.071343
      dxz     :     0.009871
      dyz     :     0.003266
      dx2y2   :     0.005093
      dxy     :     0.024479
      f0      :     0.005489  f :     0.017729
      f+1     :     0.003842
      f-1     :     0.002203
      f+2     :     0.000084
      f-2     :     0.001256
      f+3     :     0.001626
      f-3     :     0.003229
 53 H s       :     0.594171  s :     0.594171
      pz      :     0.094528  p :     0.474470
      px      :     0.189971
      py      :     0.189971
      dz2     :     0.009350  d :     0.102556
      dxz     :     0.019380
      dyz     :     0.011413
      dx2y2   :     0.035813
      dxy     :     0.026600
 54 H s       :     0.613521  s :     0.613521
      pz      :     0.170836  p :     0.371670
      px      :     0.094307
      py      :     0.106527
      dz2     :     0.034390  d :     0.096978
      dxz     :     0.027368
      dyz     :     0.030624
      dx2y2   :     0.002059
      dxy     :     0.002538
 55 O s       :     3.204009  s :     3.204009
      pz      :     1.401489  p :     4.508752
      px      :     1.475235
      py      :     1.632028
      dz2     :     0.031560  d :     0.062038
      dxz     :     0.006215
      dyz     :     0.002664
      dx2y2   :     0.007754
      dxy     :     0.013846
      f0      :     0.007089  f :     0.017228
      f+1     :     0.003551
      f-1     :     0.001436
      f+2     :     0.000324
      f-2     :     0.000388
      f+3     :     0.001027
      f-3     :     0.003413
 56 H s       :     0.617843  s :     0.617843
      pz      :     0.176117  p :     0.375755
      px      :     0.091199
      py      :     0.108439
      dz2     :     0.034579  d :     0.099136
      dxz     :     0.029643
      dyz     :     0.033736
      dx2y2   :     0.000536
      dxy     :     0.000642
 57 H s       :     0.611898  s :     0.611898
      pz      :     0.094446  p :     0.433074
      px      :     0.198071
      py      :     0.140556
      dz2     :     0.010860  d :     0.102431
      dxz     :     0.023360
      dyz     :     0.006387
      dx2y2   :     0.032427
      dxy     :     0.029397
 58 O s       :     3.207763  s :     3.207763
      pz      :     1.365154  p :     4.495115
      px      :     1.610971
      py      :     1.518990
      dz2     :     0.010417  d :     0.083902
      dxz     :     0.024446
      dyz     :     0.029708
      dx2y2   :     0.015707
      dxy     :     0.003624
      f0      :     0.002039  f :     0.016470
      f+1     :     0.003670
      f-1     :     0.001408
      f+2     :     0.004638
      f-2     :     0.002596
      f+3     :     0.001097
      f-3     :     0.001021
 59 H s       :     0.604881  s :     0.604881
      pz      :     0.175212  p :     0.433386
      px      :     0.158643
      py      :     0.099531
      dz2     :     0.026407  d :     0.096179
      dxz     :     0.026063
      dyz     :     0.021458
      dx2y2   :     0.011847
      dxy     :     0.010405
 60 H s       :     0.623394  s :     0.623394
      pz      :     0.108472  p :     0.356022
      px      :     0.101789
      py      :     0.145762
      dz2     :     0.021972  d :     0.093375
      dxz     :     0.015277
      dyz     :     0.023217
      dx2y2   :     0.016916
      dxy     :     0.015994
 61 O s       :     3.189371  s :     3.189371
      pz      :     1.522739  p :     4.442615
      px      :     1.606698
      py      :     1.313178
      dz2     :     0.009100  d :     0.081160
      dxz     :     0.005250
      dyz     :     0.035910
      dx2y2   :     0.010623
      dxy     :     0.020277
      f0      :     0.001758  f :     0.018661
      f+1     :     0.000879
      f-1     :     0.004084
      f+2     :     0.003011
      f-2     :     0.004777
      f+3     :     0.003637
      f-3     :     0.000516
 62 H s       :     0.632368  s :     0.632368
      pz      :     0.123079  p :     0.397268
      px      :     0.143188
      py      :     0.131001
      dz2     :     0.011723  d :     0.104821
      dxz     :     0.010769
      dyz     :     0.026561
      dx2y2   :     0.029211
      dxy     :     0.026557
 63 H s       :     0.608726  s :     0.608726
      pz      :     0.169271  p :     0.426439
      px      :     0.123969
      py      :     0.133199
      dz2     :     0.027294  d :     0.098208
      dxz     :     0.016814
      dyz     :     0.022374
      dx2y2   :     0.013613
      dxy     :     0.018113
 64 O s       :     3.211912  s :     3.211912
      pz      :     1.654801  p :     4.504586
      px      :     1.496829
      py      :     1.352955
      dz2     :     0.015785  d :     0.081989
      dxz     :     0.009150
      dyz     :     0.004656
      dx2y2   :     0.036710
      dxy     :     0.015687
      f0      :     0.001739  f :     0.016916
      f+1     :     0.000605
      f-1     :     0.002412
      f+2     :     0.001504
      f-2     :     0.001031
      f+3     :     0.002820
      f-3     :     0.006805
 65 H s       :     0.630236  s :     0.630236
      pz      :     0.123045  p :     0.386609
      px      :     0.177664
      py      :     0.085900
      dz2     :     0.014564  d :     0.099924
      dxz     :     0.027208
      dyz     :     0.007361
      dx2y2   :     0.028939
      dxy     :     0.021852
 66 H s       :     0.605035  s :     0.605035
      pz      :     0.101781  p :     0.383542
      px      :     0.087433
      py      :     0.194327
      dz2     :     0.008294  d :     0.090449
      dxz     :     0.000500
      dyz     :     0.030568
      dx2y2   :     0.023249
      dxy     :     0.027839
 67 O s       :     3.258372  s :     3.258372
      pz      :     1.622699  p :     4.518368
      px      :     1.450617
      py      :     1.445051
      dz2     :     0.018860  d :     0.086847
      dxz     :     0.002341
      dyz     :     0.028483
      dx2y2   :     0.026633
      dxy     :     0.010530
      f0      :     0.001118  f :     0.016677
      f+1     :     0.001841
      f-1     :     0.002001
      f+2     :     0.004448
      f-2     :     0.000672
      f+3     :     0.002162
      f-3     :     0.004435
 68 H s       :     0.595631  s :     0.595631
      pz      :     0.086178  p :     0.321075
      px      :     0.158836
      py      :     0.076061
      dz2     :     0.007749  d :     0.081022
      dxz     :     0.022729
      dyz     :     0.003198
      dx2y2   :     0.026512
      dxy     :     0.020833
 69 H s       :     0.615677  s :     0.615677
      pz      :     0.138365  p :     0.409831
      px      :     0.082995
      py      :     0.188471
      dz2     :     0.018596  d :     0.090952
      dxz     :     0.006518
      dyz     :     0.026594
      dx2y2   :     0.020089
      dxy     :     0.019154
 70 O s       :     3.200946  s :     3.200946
      pz      :     1.440010  p :     4.440164
      px      :     1.523942
      py      :     1.476211
      dz2     :     0.001794  d :     0.078114
      dxz     :     0.023383
      dyz     :     0.029509
      dx2y2   :     0.006599
      dxy     :     0.016830
      f0      :     0.002312  f :     0.017819
      f+1     :     0.001494
      f-1     :     0.001178
      f+2     :     0.002871
      f-2     :     0.005801
      f+3     :     0.001637
      f-3     :     0.002527
 71 H s       :     0.620869  s :     0.620869
      pz      :     0.117560  p :     0.369536
      px      :     0.126037
      py      :     0.125938
      dz2     :     0.023048  d :     0.097957
      dxz     :     0.019209
      dyz     :     0.017973
      dx2y2   :     0.018195
      dxy     :     0.019532
 72 H s       :     0.621887  s :     0.621887
      pz      :     0.119425  p :     0.390202
      px      :     0.159932
      py      :     0.110845
      dz2     :     0.023041  d :     0.104355
      dxz     :     0.024244
      dyz     :     0.013327
      dx2y2   :     0.022703
      dxy     :     0.021040
 73 O s       :     3.179455  s :     3.179455
      pz      :     1.595510  p :     4.479238
      px      :     1.368807
      py      :     1.514920
      dz2     :     0.006289  d :     0.064459
      dxz     :     0.008880
      dyz     :     0.010997
      dx2y2   :     0.019208
      dxy     :     0.019084
      f0      :     0.001835  f :     0.016496
      f+1     :     0.001667
      f-1     :     0.000446
      f+2     :     0.002134
      f-2     :     0.002004
      f+3     :     0.004488
      f-3     :     0.003922
 74 H s       :     0.615697  s :     0.615697
      pz      :     0.125621  p :     0.406116
      px      :     0.098389
      py      :     0.182106
      dz2     :     0.017823  d :     0.098870
      dxz     :     0.009595
      dyz     :     0.024846
      dx2y2   :     0.026299
      dxy     :     0.020306
 75 H s       :     0.635065  s :     0.635065
      pz      :     0.124521  p :     0.413302
      px      :     0.168546
      py      :     0.120234
      dz2     :     0.012197  d :     0.111441
      dxz     :     0.034443
      dyz     :     0.004852
      dx2y2   :     0.025322
      dxy     :     0.034627
 76 O s       :     3.137383  s :     3.137383
      pz      :     1.624179  p :     4.392591
      px      :     1.367423
      py      :     1.400990
      dz2     :     0.015463  d :     0.107724
      dxz     :     0.014996
      dyz     :     0.009538
      dx2y2   :     0.045939
      dxy     :     0.021788
      f0      :     0.002113  f :     0.021669
      f+1     :     0.001142
      f-1     :     0.002086
      f+2     :     0.003754
      f-2     :     0.001099
      f+3     :     0.008457
      f-3     :     0.003019
 77 H s       :     0.634067  s :     0.634067
      pz      :     0.121063  p :     0.393084
      px      :     0.098658
      py      :     0.173364
      dz2     :     0.008500  d :     0.106512
      dxz     :     0.008237
      dyz     :     0.030339
      dx2y2   :     0.034466
      dxy     :     0.024971
 78 H s       :     0.606845  s :     0.606845
      pz      :     0.141730  p :     0.482059
      px      :     0.245213
      py      :     0.095116
      dz2     :     0.015847  d :     0.105051
      dxz     :     0.033700
      dyz     :     0.004030
      dx2y2   :     0.022226
      dxy     :     0.029248
 79 O s       :     3.222326  s :     3.222326
      pz      :     1.309193  p :     4.431209
      px      :     1.545063
      py      :     1.576953
      dz2     :     0.026881  d :     0.088411
      dxz     :     0.018696
      dyz     :     0.015071
      dx2y2   :     0.008181
      dxy     :     0.019581
      f0      :     0.006252  f :     0.019614
      f+1     :     0.002394
      f-1     :     0.002517
      f+2     :     0.001038
      f-2     :     0.004408
      f+3     :     0.001306
      f-3     :     0.001698
 80 H s       :     0.610901  s :     0.610901
      pz      :     0.084539  p :     0.346617
      px      :     0.147164
      py      :     0.114914
      dz2     :     0.017135  d :     0.091408
      dxz     :     0.017475
      dyz     :     0.012312
      dx2y2   :     0.023412
      dxy     :     0.021075
 81 H s       :     0.628342  s :     0.628342
      pz      :     0.154240  p :     0.367179
      px      :     0.104624
      py      :     0.108315
      dz2     :     0.029274  d :     0.096229
      dxz     :     0.031160
      dyz     :     0.031993
      dx2y2   :     0.002249
      dxy     :     0.001554
 82 O s       :     3.175543  s :     3.175543
      pz      :     1.483338  p :     4.403551
      px      :     1.344003
      py      :     1.576210
      dz2     :     0.017816  d :     0.087717
      dxz     :     0.022634
      dyz     :     0.017152
      dx2y2   :     0.011593
      dxy     :     0.018522
      f0      :     0.001567  f :     0.019797
      f+1     :     0.005419
      f-1     :     0.002462
      f+2     :     0.002433
      f-2     :     0.003491
      f+3     :     0.000698
      f-3     :     0.003728
 83 H s       :     0.621421  s :     0.621421
      pz      :     0.108664  p :     0.382825
      px      :     0.137243
      py      :     0.136918
      dz2     :     0.008878  d :     0.102215
      dxz     :     0.025945
      dyz     :     0.009557
      dx2y2   :     0.031096
      dxy     :     0.026738
 84 H s       :     0.616379  s :     0.616379
      pz      :     0.167572  p :     0.395236
      px      :     0.107104
      py      :     0.120561
      dz2     :     0.035042  d :     0.106450
      dxz     :     0.022658
      dyz     :     0.023999
      dx2y2   :     0.010722
      dxy     :     0.014028
 85 O s       :     3.219993  s :     3.219993
      pz      :     1.501057  p :     4.490332
      px      :     1.479203
      py      :     1.510072
      dz2     :     0.004033  d :     0.078935
      dxz     :     0.021817
      dyz     :     0.024496
      dx2y2   :     0.013708
      dxy     :     0.014882
      f0      :     0.002189  f :     0.018461
      f+1     :     0.000987
      f-1     :     0.001219
      f+2     :     0.004427
      f-2     :     0.004222
      f+3     :     0.001703
      f-3     :     0.003713
 86 H s       :     0.608521  s :     0.608521
      pz      :     0.116117  p :     0.369041
      px      :     0.093777
      py      :     0.159146
      dz2     :     0.021443  d :     0.097857
      dxz     :     0.010747
      dyz     :     0.024772
      dx2y2   :     0.021576
      dxy     :     0.019318
 87 H s       :     0.613545  s :     0.613545
      pz      :     0.119061  p :     0.409885
      px      :     0.172087
      py      :     0.118737
      dz2     :     0.018242  d :     0.095957
      dxz     :     0.020817
      dyz     :     0.012570
      dx2y2   :     0.021085
      dxy     :     0.023242
 88 O s       :     3.201147  s :     3.201147
      pz      :     1.466499  p :     4.507415
      px      :     1.603059
      py      :     1.437857
      dz2     :     0.018914  d :     0.070635
      dxz     :     0.006117
      dyz     :     0.017522
      dx2y2   :     0.005706
      dxy     :     0.022376
      f0      :     0.001553  f :     0.016001
      f+1     :     0.003227
      f-1     :     0.004111
      f+2     :     0.000126
      f-2     :     0.002508
      f+3     :     0.003572
      f-3     :     0.000903
 89 H s       :     0.633467  s :     0.633467
      pz      :     0.165509  p :     0.387497
      px      :     0.119319
      py      :     0.102669
      dz2     :     0.034785  d :     0.101117
      dxz     :     0.026552
      dyz     :     0.023506
      dx2y2   :     0.007317
      dxy     :     0.008957
 90 H s       :     0.599986  s :     0.599986
      pz      :     0.095471  p :     0.461049
      px      :     0.161442
      py      :     0.204136
      dz2     :     0.010478  d :     0.094834
      dxz     :     0.009532
      dyz     :     0.018722
      dx2y2   :     0.030066
      dxy     :     0.026037
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630 Q 
631 Q 
632 Q 
633 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2225     6.0000    -0.2225     3.8272     3.8272    -0.0000
  1 H      0.7919     1.0000     0.2081     0.9815     0.9815    -0.0000
  2 H      0.7752     1.0000     0.2248     0.9674     0.9674    -0.0000
  3 C      6.1775     6.0000    -0.1775     3.3337     3.3337    -0.0000
  4 H      0.7777     1.0000     0.2223     0.9257     0.9257     0.0000
  5 H      0.8424     1.0000     0.1576     1.0099     1.0099    -0.0000
  6 C      6.5024     6.0000    -0.5024     3.7709     3.7709    -0.0000
  7 H      0.8061     1.0000     0.1939     0.9589     0.9589    -0.0000
  8 H      0.7968     1.0000     0.2032     0.9569     0.9569    -0.0000
  9 C      6.1612     6.0000    -0.1612     3.5446     3.5446    -0.0000
 10 H      0.8465     1.0000     0.1535     0.9925     0.9925    -0.0000
 11 H      0.7831     1.0000     0.2169     0.9373     0.9373    -0.0000
 12 O      8.6109     8.0000    -0.6109     1.7735     1.7735    -0.0000
 13 H      0.6891     1.0000     0.3109     0.9084     0.9084    -0.0000
 14 O      8.4899     8.0000    -0.4899     1.7860     1.7860     0.0000
 15 H      0.7570     1.0000     0.2430     0.9704     0.9704     0.0000
 16 O      8.6010     8.0000    -0.6010     1.9337     1.9337    -0.0000
 17 H      0.7272     1.0000     0.2728     0.9600     0.9600    -0.0000
 18 H      0.7189     1.0000     0.2811     0.9583     0.9583    -0.0000
 19 O      8.5223     8.0000    -0.5223     2.0031     2.0031    -0.0000
 20 H      0.7374     1.0000     0.2626     0.9839     0.9839    -0.0000
 21 H      0.7322     1.0000     0.2678     0.9296     0.9296     0.0000
 22 O      8.5144     8.0000    -0.5144     2.0017     2.0017     0.0000
 23 H      0.6891     1.0000     0.3109     0.9331     0.9331    -0.0000
 24 H      0.8205     1.0000     0.1795     1.0404     1.0404    -0.0000
 25 O      8.4467     8.0000    -0.4467     1.8867     1.8867     0.0000
 26 H      0.7459     1.0000     0.2541     0.9563     0.9563    -0.0000
 27 H      0.7808     1.0000     0.2192     0.9829     0.9829     0.0000
 28 O      8.5884     8.0000    -0.5884     1.9820     1.9820    -0.0000
 29 H      0.6826     1.0000     0.3174     0.9121     0.9121    -0.0000
 30 H      0.6944     1.0000     0.3056     0.9450     0.9450    -0.0000
 31 O      8.5053     8.0000    -0.5053     1.9561     1.9561    -0.0000
 32 H      0.7466     1.0000     0.2534     0.9578     0.9578    -0.0000
 33 H      0.7697     1.0000     0.2303     0.9919     0.9919     0.0000
 34 O      8.4993     8.0000    -0.4993     1.9224     1.9224    -0.0000
 35 H      0.7018     1.0000     0.2982     0.9370     0.9370    -0.0000
 36 H      0.7555     1.0000     0.2445     1.0055     1.0055     0.0000
 37 O      8.6654     8.0000    -0.6654     1.8924     1.8924    -0.0000
 38 H      0.6740     1.0000     0.3260     0.9910     0.9910     0.0000
 39 H      0.7090     1.0000     0.2910     0.9184     0.9184     0.0000
 40 O      8.5989     8.0000    -0.5989     1.8985     1.8985    -0.0000
 41 H      0.6352     1.0000     0.3648     0.8973     0.8973     0.0000
 42 H      0.7616     1.0000     0.2384     1.0086     1.0086     0.0000
 43 O      8.5992     8.0000    -0.5992     1.8512     1.8512    -0.0000
 44 H      0.6760     1.0000     0.3240     0.9118     0.9118    -0.0000
 45 H      0.6812     1.0000     0.3188     0.9093     0.9093     0.0000
 46 O      8.5023     8.0000    -0.5023     1.9025     1.9025    -0.0000
 47 H      0.7389     1.0000     0.2611     0.9424     0.9424    -0.0000
 48 H      0.7346     1.0000     0.2654     0.9420     0.9420    -0.0000
 49 O      8.5023     8.0000    -0.5023     1.9094     1.9094    -0.0000
 50 H      0.7695     1.0000     0.2305     0.9763     0.9763    -0.0000
 51 H      0.7363     1.0000     0.2637     0.9723     0.9723    -0.0000
 52 O      8.6729     8.0000    -0.6729     1.8033     1.8033    -0.0000
 53 H      0.6899     1.0000     0.3101     0.9542     0.9542    -0.0000
 54 H      0.6719     1.0000     0.3281     0.9489     0.9489     0.0000
 55 O      8.6494     8.0000    -0.6494     1.7876     1.7876     0.0000
 56 H      0.6548     1.0000     0.3452     0.8860     0.8860    -0.0000
 57 H      0.7051     1.0000     0.2949     0.9101     0.9101    -0.0000
 58 O      8.6286     8.0000    -0.6286     1.9026     1.9026     0.0000
 59 H      0.6684     1.0000     0.3316     0.9425     0.9425     0.0000
 60 H      0.7043     1.0000     0.2957     0.9608     0.9608     0.0000
 61 O      8.5353     8.0000    -0.5353     1.9018     1.9018    -0.0000
 62 H      0.7530     1.0000     0.2470     0.9757     0.9757    -0.0000
 63 H      0.7221     1.0000     0.2779     0.9546     0.9546     0.0000
 64 O      8.5652     8.0000    -0.5652     1.9740     1.9740    -0.0000
 65 H      0.7540     1.0000     0.2460     0.9834     0.9834    -0.0000
 66 H      0.7035     1.0000     0.2965     0.9555     0.9555    -0.0000
 67 O      8.6767     8.0000    -0.6767     1.8495     1.8495     0.0000
 68 H      0.6290     1.0000     0.3710     0.8950     0.8950     0.0000
 69 H      0.6798     1.0000     0.3202     0.9474     0.9474     0.0000
 70 O      8.5603     8.0000    -0.5603     1.9350     1.9350     0.0000
 71 H      0.7326     1.0000     0.2674     0.9779     0.9779    -0.0000
 72 H      0.6775     1.0000     0.3225     0.9232     0.9232    -0.0000
 73 O      8.5739     8.0000    -0.5739     1.8785     1.8785    -0.0000
 74 H      0.7138     1.0000     0.2862     0.9542     0.9542    -0.0000
 75 H      0.7211     1.0000     0.2789     0.9506     0.9506    -0.0000
 76 O      8.5682     8.0000    -0.5682     1.8483     1.8483    -0.0000
 77 H      0.7466     1.0000     0.2534     0.9729     0.9729     0.0000
 78 H      0.6871     1.0000     0.3129     0.9237     0.9237    -0.0000
 79 O      8.5011     8.0000    -0.5011     1.9372     1.9372    -0.0000
 80 H      0.6928     1.0000     0.3072     0.9306     0.9306     0.0000
 81 H      0.7614     1.0000     0.2386     0.9735     0.9735     0.0000
 82 O      8.5215     8.0000    -0.5215     1.9603     1.9603     0.0000
 83 H      0.7406     1.0000     0.2594     0.9576     0.9576     0.0000
 84 H      0.7157     1.0000     0.2843     0.9383     0.9383    -0.0000
 85 O      8.6183     8.0000    -0.6183     1.8735     1.8735    -0.0000
 86 H      0.6719     1.0000     0.3281     0.9338     0.9338     0.0000
 87 H      0.6975     1.0000     0.3025     0.9244     0.9244     0.0000
 88 O      8.5934     8.0000    -0.5934     1.8861     1.8861    -0.0000
 89 H      0.7381     1.0000     0.2619     0.9834     0.9834    -0.0000
 90 H      0.7083     1.0000     0.2917     0.9456     0.9456     0.0000
 91 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 92 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 93 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0396 B(  0-C ,  2-H ) :   1.0260 B(  0-C ,  3-C ) :   0.7491 
B(  0-C , 14-O ) :   0.7241 B(  3-C ,  4-H ) :   0.9790 B(  3-C ,  5-H ) :   0.9831 
B(  3-C ,  6-C ) :   0.7186 B(  6-C ,  7-H ) :   1.0256 B(  6-C ,  8-H ) :   0.9741 
B(  6-C ,  9-C ) :   0.7595 B(  6-C , 40-O ) :   0.1105 B(  9-C , 10-H ) :   1.0224 
B(  9-C , 11-H ) :   0.9896 B(  9-C , 12-O ) :   0.7246 B( 12-O , 13-H ) :   0.8946 
B( 14-O , 15-H ) :   0.9540 B( 16-O , 17-H ) :   0.9411 B( 16-O , 18-H ) :   0.8982 
B( 19-O , 20-H ) :   0.9251 B( 19-O , 21-H ) :   0.9653 B( 22-O , 23-H ) :   0.9071 
B( 22-O , 24-H ) :   0.9725 B( 25-O , 26-H ) :   0.9160 B( 25-O , 27-H ) :   0.9119 
B( 28-O , 29-H ) :   0.9209 B( 28-O , 30-H ) :   0.9079 B( 31-O , 32-H ) :   0.9323 
B( 31-O , 33-H ) :   0.9560 B( 34-O , 35-H ) :   0.9189 B( 34-O , 36-H ) :   0.9332 
B( 37-O , 38-H ) :   0.9051 B( 37-O , 39-H ) :   0.8966 B( 40-O , 41-H ) :   0.8904 
B( 40-O , 42-H ) :   0.9621 B( 43-O , 44-H ) :   0.8953 B( 43-O , 45-H ) :   0.9044 
B( 46-O , 47-H ) :   0.9288 B( 46-O , 48-H ) :   0.9278 B( 49-O , 50-H ) :   0.9595 
B( 49-O , 51-H ) :   0.8847 B( 52-O , 53-H ) :   0.8661 B( 52-O , 54-H ) :   0.9356 
B( 55-O , 56-H ) :   0.8788 B( 55-O , 57-H ) :   0.8741 B( 58-O , 59-H ) :   0.8873 
B( 58-O , 60-H ) :   0.9506 B( 61-O , 62-H ) :   0.9559 B( 61-O , 63-H ) :   0.9006 
B( 64-O , 65-H ) :   0.9804 B( 64-O , 66-H ) :   0.9013 B( 67-O , 68-H ) :   0.8881 
B( 67-O , 69-H ) :   0.8930 B( 70-O , 71-H ) :   0.9682 B( 70-O , 72-H ) :   0.9171 
B( 73-O , 74-H ) :   0.8861 B( 73-O , 75-H ) :   0.9436 B( 76-O , 77-H ) :   0.9549 
B( 76-O , 78-H ) :   0.8656 B( 79-O , 80-H ) :   0.9176 B( 79-O , 81-H ) :   0.9557 
B( 82-O , 83-H ) :   0.9472 B( 82-O , 84-H ) :   0.9357 B( 85-O , 86-H ) :   0.9318 
B( 85-O , 87-H ) :   0.8713 B( 88-O , 89-H ) :   0.9712 B( 88-O , 90-H ) :   0.8843 


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

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

Total SCF time: 0 days 0 hours 8 min 18 sec 

Total time                  ....     498.807 sec
Sum of individual times     ....     484.985 sec  ( 97.2%)

Fock matrix formation       ....     431.490 sec  ( 86.5%)
  Split-RI-J                ....      36.465 sec  (  8.5% of F)
  Chain of spheres X        ....     360.217 sec  ( 83.5% of F)
  XC integration            ....      27.972 sec  (  6.5% of F)
    Basis function eval.    ....       5.463 sec  ( 19.5% of XC)
    Density eval.           ....      11.670 sec  ( 41.7% of XC)
    XC-Functional eval.     ....       0.269 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.438 sec  ( 26.6% of XC)
Diagonalization             ....       8.216 sec  (  1.6%)
Density matrix formation    ....       1.534 sec  (  0.3%)
Population analysis         ....       2.489 sec  (  0.5%)
Initial guess               ....       4.226 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.767 sec  (  1.8%)
SOSCF solution              ....       9.773 sec  (  2.0%)
Grid generation             ....      18.490 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 852.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2395.078615563310
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  634
Basis set dimensions             ... 2266
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.6 sec)
RI-J gradient            (SHARK) ... done (  8.0 sec)
COSX-gradient                    ... done ( 89.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1629 FIXED CARTESIAN COORDINATES
   1   C   :   -0.025747694    0.027908338    0.022033404
   2   H   :   -0.014640807    0.007206676   -0.006147741
   3   H   :    0.019898679   -0.013534195   -0.003018875
   4   C   :   -0.008308374    0.015852475   -0.033063344
   5   H   :    0.012269827   -0.006522236   -0.004885413
   6   H   :   -0.011147699   -0.010984159    0.014963071
   7   C   :   -0.015314403    0.013990791    0.005787795
   8   H   :    0.013733888   -0.004129083   -0.009245031
   9   H   :   -0.003084406   -0.005773151    0.010501192
  10   C   :    0.024295391   -0.005433145    0.032923043
  11   H   :    0.009151127    0.006285522    0.001596721
  12   H   :   -0.016969357   -0.002140300   -0.009874553
  13   O   :    0.012764749   -0.029014347    0.016424022
  14   H   :   -0.010799238    0.017427064   -0.032610127
  15   O   :   -0.000643140   -0.015838816   -0.022921471
  16   H   :    0.018558640    0.003141911   -0.001825625
  17   O   :    0.011503286   -0.007636298    0.001875845
  18   H   :   -0.008237521    0.003097948   -0.003465217
  19   H   :   -0.002204736    0.003148985    0.001837757
  20   O   :    0.024382037    0.006475085    0.008407970
  21   H   :   -0.001781998    0.007295479   -0.003176580
  22   H   :   -0.015888127   -0.019347237   -0.002702923
  23   O   :   -0.022500967   -0.016537226    0.013501928
  24   H   :    0.009054932    0.010936815   -0.009242887
  25   H   :    0.009853389   -0.002033755   -0.009781014
  26   O   :   -0.008226613    0.015490098   -0.005034810
  27   H   :    0.023122930   -0.015892528    0.002254182
  28   H   :   -0.014075147   -0.013220670    0.002251922
  29   O   :   -0.020473477    0.003935476   -0.015419249
  30   H   :    0.017195761   -0.003919800    0.008056642
  31   H   :   -0.001202792    0.004685255    0.004943970
  32   O   :    0.010603479   -0.012522561   -0.002058519
  33   H   :   -0.005584333    0.012248513    0.003269068
  34   H   :   -0.005090328    0.006714065   -0.000570468
  35   O   :    0.059458764   -0.008167311    0.022705054
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 595   Q   :    0.050933157    0.290380116   -0.112517856
 596   Q   :    0.167519605   -0.028789281   -0.243702777
 597   Q   :    0.044355950    0.214751743    0.192052873
 598   Q   :   -0.203407120   -0.176229289    0.052547514
 599   Q   :   -0.048474704    0.178632802   -0.207475116
 600   Q   :   -0.155198220   -0.180172924    0.126474883
 601   Q   :    0.200118238    0.005743878    0.077978742
 602   Q   :   -0.050110840   -0.176475619    0.229443703
 603   Q   :   -0.115753829    0.024886478   -0.221199398
 604   Q   :    0.174347020    0.155543440   -0.008013651
 605   Q   :    0.204854657    0.086541039   -0.107896812
 606   Q   :   -0.054920544   -0.270662946    0.031215605
 607   Q   :   -0.161965204    0.188677847    0.079406644
 608   Q   :    0.076207844    0.121468555   -0.254822330
 609   Q   :   -0.146727989   -0.242414486    0.005911881
 610   Q   :    0.068419713    0.121839515    0.251560780
 611   Q   :    0.069496195    0.260217602   -0.085594854
 612   Q   :   -0.025962345   -0.050744494    0.259670826
 613   Q   :   -0.048003697   -0.209033048   -0.181650446
 614   Q   :   -0.124463303    0.242705844   -0.004787447
 615   Q   :   -0.120580649   -0.271494985   -0.013256977
 616   Q   :    0.251075637    0.017003722    0.019082280
 617   Q   :   -0.112936303   -0.144561177    0.189520727
 618   Q   :   -0.128268631    0.194009749   -0.163908304
 619   Q   :    0.247438829   -0.046394865   -0.021344722
 620   Q   :   -0.299884848   -0.083295356    0.015978052
 621   Q   :    0.086315242    0.220325834   -0.145583676
 622   Q   :    0.213265263   -0.139009661    0.138437463
 623   Q   :   -0.140779904    0.231093926    0.056696149
 624   Q   :    0.271390568   -0.027418341   -0.152288974
 625   Q   :   -0.124793161   -0.201337252    0.088426023
 626   Q   :    0.026791972   -0.089635720   -0.274085637
 627   Q   :    0.021946131    0.269777812    0.090979969
 628   Q   :   -0.051844605   -0.179109222    0.185768306
 629   Q   :    0.178749577   -0.099627639    0.173817347
 630   Q   :    0.014876978    0.268855670   -0.133720984
 631   Q   :   -0.197237404   -0.172841745   -0.046210376
 632   Q   :   -0.101545239   -0.253957244   -0.114750794
 633   Q   :    0.279580244    0.041489515    0.088101686
 634   Q   :   -0.182763759    0.194836208    0.024343356

Difference to translation invariance:
           :    0.0006503090   -0.0005546273   -0.0008471720

Difference to rotation invariance:
           :   -0.0137837016    0.0260391793   -0.0312363139

Norm of the cartesian gradient     ...    6.3637959672
RMS gradient                       ...    0.1459187131
MAX gradient                       ...    0.3280831676

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

Total SCF gradient time            ...      149.360 sec

One electron gradient       ....      22.553 sec  ( 15.1%)
RI-J Coulomb gradient       ....       8.045 sec  (  5.4%)
COSX gradient               ....      89.049 sec  ( 59.6%)
XC gradient                 ....      13.416 sec  (  9.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 613.0 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                                         ... final031.orca.gbw
Electron density                                ... final031.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.405934, 21.380234 20.847432)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.22986       0.44710      -0.33486
Nuclear contribution   :    -31.58752       4.24499       5.88334
                        -----------------------------------------
Total Dipole Moment    :    -30.35766       4.69209       5.54849
                        -----------------------------------------
Magnitude (a.u.)       :     31.21520
Magnitude (Debye)      :     79.34274



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002281     0.002212     0.001739 
Rotational constants in MHz :    68.367841    66.302748    52.142549 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    10.852881   -27.222817   -10.748122 
x,y,z [Debye]:    27.585832   -69.194902   -27.319555 

 

Timings for individual modules:

Sum of individual times         ...      668.536 sec (=  11.142 min)
GTO integral calculation        ...       11.474 sec (=   0.191 min)   1.7 %
SCF iterations                  ...      503.410 sec (=   8.390 min)  75.3 %
SCF Gradient evaluation         ...      153.652 sec (=   2.561 min)  23.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 15 seconds 779 msec
