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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final083.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  10.25  10.67  9.05  #1
| 28>   H  9.24  10.52  9.56  #2
| 29>   H  10.71  9.78  8.77  #3
| 30>   C  11.24  11.23  10.11  #4
| 31>   H  12.25  10.96  9.76  #5
| 32>   H  11.06  12.3  10.21  #6
| 33>   C  10.96  10.55  11.5  #7
| 34>   H  11.49  9.57  11.43  #8
| 35>   H  9.95  10.33  11.67  #9
| 36>   C  11.65  11.21  12.69  #10
| 37>   H  11.75  12.31  12.46  #11
| 38>   H  12.64  10.84  12.67  #12
| 39>   O  10.93  10.81  13.94  #13
| 40>   H  11.34  11.23  14.69  #14
| 41>   O  10.05  11.63  7.97  #15
| 42>   H  9.71  11.1  7.19  #16
| 43>   O  14.57  11.63  15.71  #17
| 44>   H  14.08  10.82  15.66  #18
| 45>   H  14.12  12.38  15.33  #19
| 46>   O  10.53  13.45  5.26  #20
| 47>   H  9.85  14.15  5.28  #21
| 48>   H  9.99  12.76  5.68  #22
| 49>   O  13.06  14.18  11.44  #23
| 50>   H  13.32  14.72  10.69  #24
| 51>   H  13.77  13.94  11.99  #25
| 52>   O  9.18  11.04  5.06  #26
| 53>   H  9.62  10.23  4.78  #27
| 54>   H  8.3  10.85  5.4  #28
| 55>   O  12.21  13.85  15.13  #29
| 56>   H  12.81  14.47  15.63  #30
| 57>   H  11.66  13.48  15.77  #31
| 58>   O  14.6  11.7  10.18  #32
| 59>   H  14.34  10.77  10.43  #33
| 60>   H  13.85  12.24  10.38  #34
| 61>   O  14.62  15.75  15.03  #35
| 62>   H  14.84  15.11  14.34  #36
| 63>   H  14.09  16.51  14.73  #37
| 64>   O  8.51  15.07  5.38  #38
| 65>   H  8.48  14.93  6.37  #39
| 66>   H  7.65  14.71  5.04  #40
| 67>   O  13.33  12.86  18.28  #41
| 68>   H  13.52  12.19  18.99  #42
| 69>   H  13.46  12.35  17.49  #43
| 70>   O  13.46  12.77  5.75  #44
| 71>   H  13.79  11.9  5.76  #45
| 72>   H  12.65  12.82  6.23  #46
| 73>   O  17.3  12.19  14.95  #47
| 74>   H  16.63  12.11  15.62  #48
| 75>   H  17.66  13.05  15.03  #49
| 76>   O  10.1  8.26  3.95  #50
| 77>   H  9.26  8.63  3.66  #51
| 78>   H  10.5  8.12  3.11  #52
| 79>   O  6.64  10.77  11.67  #53
| 80>   H  7.19  9.98  11.43  #54
| 81>   H  6.99  11.5  11.12  #55
| 82>   O  12.58  15.46  17.99  #56
| 83>   H  13.36  16.04  17.87  #57
| 84>   H  12.89  14.54  17.86  #58
| 85>   O  13.37  16.2  9.67  #59
| 86>   H  14.1  15.87  9.14  #60
| 87>   H  12.57  16.22  9.19  #61
| 88>   O  14.05  8.77  10.3  #62
| 89>   H  13.86  8.22  11.08  #63
| 90>   H  14.65  8.09  9.92  #64
| 91>   O  12.84  9.07  7.46  #65
| 92>   H  12.04  8.58  7.27  #66
| 93>   H  13.15  8.9  8.35  #67
| 94>   O  9.26  14.05  8.42  #68
| 95>   H  8.64  14.04  9.13  #69
| 96>   H  9.63  13.17  8.37  #70
| 97>   O  11.4  15.77  12.92  #71
| 98>   H  12.03  15.08  12.59  #72
| 99>   H  10.86  15.3  13.5  #73
|100>   O  16.66  11.88  17.67  #74
|101>   H  15.82  11.51  17.32  #75
|102>   H  17.14  11.13  18.06  #76
|103>   O  9.14  8.77  13.78  #77
|104>   H  8.74  8.96  12.93  #78
|105>   H  9.71  9.54  14.07  #79
|106>   O  8.02  8.55  10.8  #80
|107>   H  7.66  8.54  9.86  #81
|108>   H  8.69  7.8  10.81  #82
|109>   O  10.31  12.81  16.93  #83
|110>   H  10.05  13.65  17.24  #84
|111>   H  9.5  12.58  16.36  #85
|112>   O  13.88  8.98  15.49  #86
|113>   H  12.93  8.82  15.71  #87
|114>   H  14.43  8.63  16.21  #88
|115>   O  11.36  11.91  2.82  #89
|116>   H  11.16  12.56  3.51  #90
|117>   H  11.85  11.24  3.26  #91
|118>   O  7.84  12.77  2.86  #92
|119>   H  8.36  12.42  3.61  #93
|120>   H  7.21  13.46  3.25  #94
|121>   O  15.31  13.66  12.85  #95
|122>   H  15.8  14.42  12.64  #96
|123>   H  16.07  13.12  13.21  #97
|124>   O  7.03  10.24  6.33  #98
|125>   H  6.37  10.82  6.68  #99
|126>   H  6.99  9.52  6.96  #100
|127>   Q  0.6645  17.2$  11.39$  7.3$
|128>   Q  0.6645  17.66$  12.52$  8.33$
|129>   Q  -1.3290  17.71$  12.04$  7.61$
|130>   Q  0.6645  12.07$  19.11$  2.82$
|131>   Q  0.6645  10.67$  18.37$  3.14$
|132>   Q  -1.3290  11.47$  18.69$  3.27$
|133>   Q  0.6645  15.26$  8.42$  20.79$
|134>   Q  0.6645  15.96$  9.29$  21.94$
|135>   Q  -1.3290  15.65$  8.59$  21.54$
|136>   Q  0.6645  10.7$  8.93$  16.84$
|137>   Q  0.6645  10.96$  7.49$  16.6$
|138>   Q  -1.3290  11.02$  8.32$  16.42$
|139>   Q  0.6645  1.45$  5.04$  5.96$
|140>   Q  0.6645  2.7$  5.82$  6.37$
|141>   Q  -1.3290  1.92$  5.58$  6.44$
|142>   Q  0.6645  14.87$  19.5$  14.41$
|143>   Q  0.6645  14.41$  18.67$  13.29$
|144>   Q  -1.3290  14.94$  18.87$  13.89$
|145>   Q  0.6645  16.34$  19.15$  9.81$
|146>   Q  0.6645  14.89$  19.06$  10.44$
|147>   Q  -1.3290  15.54$  19.41$  9.97$
|148>   Q  0.6645  12.18$  3.42$  3.39$
|149>   Q  0.6645  11.61$  4.82$  3.73$
|150>   Q  -1.3290  11.57$  4.01$  3.52$
|151>   Q  0.6645  15.2$  7.32$  12.79$
|152>   Q  0.6645  14.12$  7.92$  13.71$
|153>   Q  -1.3290  14.4$  7.44$  13.08$
|154>   Q  0.6645  10.08$  20.86$  8.42$
|155>   Q  0.6645  10.65$  21.89$  9.35$
|156>   Q  -1.3290  10.45$  21.13$  9.11$
|157>   Q  0.6645  5.25$  18.09$  13.21$
|158>   Q  0.6645  6.52$  18.45$  13.92$
|159>   Q  -1.3290  5.73$  18.54$  13.68$
|160>   Q  0.6645  17.09$  12.96$  3.9$
|161>   Q  0.6645  17.86$  13.65$  2.79$
|162>   Q  -1.3290  17.74$  13.09$  3.41$
|163>   Q  0.6645  5.61$  16.53$  1.8$
|164>   Q  0.6645  5.35$  17.11$  3.18$
|165>   Q  -1.3290  5.33$  16.5$  2.56$
|166>   Q  0.6645  17.72$  13.4$  10.29$
|167>   Q  0.6645  16.29$  12.82$  10.1$
|168>   Q  -1.3290  17$  13.27$  9.88$
|169>   Q  0.6645  8.32$  17.82$  4.51$
|170>   Q  0.6645  7.92$  17.39$  5.84$
|171>   Q  -1.3290  8.02$  17.96$  5.25$
|172>   Q  0.6645  5.52$  9.43$  12.54$
|173>   Q  0.6645  4.39$  8.85$  13.46$
|174>   Q  -1.3290  4.97$  8.85$  12.86$
|175>   Q  0.6645  3.97$  9.23$  21.28$
|176>   Q  0.6645  4.1$  9.94$  19.86$
|177>   Q  -1.3290  3.69$  9.54$  20.53$
|178>   Q  0.6645  2.07$  8.72$  10.41$
|179>   Q  0.6645  2.77$  8.66$  11.79$
|180>   Q  -1.3290  2.47$  9.02$  11.11$
|181>   Q  0.6645  4.81$  11.72$  8.08$
|182>   Q  0.6645  5.3$  13.12$  7.6$
|183>   Q  -1.3290  5.34$  12.29$  7.78$
|184>   Q  0.6645  6.65$  14$  10.01$
|185>   Q  0.6645  6.68$  12.82$  9.08$
|186>   Q  -1.3290  6.82$  13.22$  9.81$
|187>   Q  0.6645  3.84$  13.89$  11.64$
|188>   Q  0.6645  4.16$  12.56$  11.09$
|189>   Q  -1.3290  3.71$  13.08$  11.5$
|190>   Q  0.6645  14.06$  7.92$  0.65$
|191>   Q  0.6645  13.97$  6.32$  0.94$
|192>   Q  -1.3290  13.76$  7.18$  1$
|193>   Q  0.6645  11.86$  16.99$  14.78$
|194>   Q  0.6645  11.62$  17.7$  16.13$
|195>   Q  -1.3290  12.05$  17.51$  15.43$
|196>   Q  0.6645  15.82$  10.61$  9.01$
|197>   Q  0.6645  17.4$  10.45$  9.31$
|198>   Q  -1.3290  16.59$  10.25$  8.98$
|199>   Q  0.6645  17.95$  15.28$  13.52$
|200>   Q  0.6645  19.31$  14.67$  13.87$
|201>   Q  -1.3290  18.47$  14.68$  13.72$
|202>   Q  0.6645  8.55$  8.72$  18.28$
|203>   Q  0.6645  8.35$  10.14$  17.64$
|204>   Q  -1.3290  8.78$  9.54$  18.05$
|205>   Q  0.6645  6.2$  8.23$  14.25$
|206>   Q  0.6645  7.62$  8.21$  14.55$
|207>   Q  -1.3290  6.84$  8.03$  14.71$
|208>   Q  0.6645  17.52$  3.09$  9.93$
|209>   Q  0.6645  19.13$  3.4$  10.33$
|210>   Q  -1.3290  18.35$  3.35$  9.84$
|211>   Q  0.6645  4.96$  4.32$  5.13$
|212>   Q  0.6645  5.35$  3.46$  3.82$
|213>   Q  -1.3290  5.02$  4.11$  4.29$
|214>   Q  0.6645  5.1$  9.89$  1.27$
|215>   Q  0.6645  5.1$  8.43$  1.34$
|216>   Q  -1.3290  4.78$  9.15$  1.14$
|217>   Q  0.6645  7.82$  10.43$  20.31$
|218>   Q  0.6645  8.16$  11.95$  20.01$
|219>   Q  -1.3290  7.66$  11.27$  20.23$
|220>   Q  0.6645  16.44$  14.89$  9.29$
|221>   Q  0.6645  16.02$  15.35$  7.88$
|222>   Q  -1.3290  16.03$  15.37$  8.71$
|223>   Q  0.6645  6.95$  9.45$  2.86$
|224>   Q  0.6645  8.04$  9.74$  1.85$
|225>   Q  -1.3290  7.7$  9.36$  2.52$
|226>   Q  0.6645  12.05$  4.73$  8.28$
|227>   Q  0.6645  12.22$  5.86$  9.44$
|228>   Q  -1.3290  11.83$  5.33$  8.87$
|229>   Q  0.6645  14.32$  5.27$  15.18$
|230>   Q  0.6645  15.7$  4.86$  15.83$
|231>   Q  -1.3290  15.15$  5.03$  15.2$
|232>   Q  0.6645  19.98$  13.66$  11.04$
|233>   Q  0.6645  19.17$  13.45$  12.35$
|234>   Q  -1.3290  19.35$  13.33$  11.54$
|235>   Q  0.6645  14.45$  7.57$  2.89$
|236>   Q  0.6645  15.86$  7.6$  3.48$
|237>   Q  -1.3290  15.03$  7.73$  3.49$
|238>   Q  0.6645  6.08$  18.51$  4.75$
|239>   Q  0.6645  4.82$  17.74$  5.23$
|240>   Q  -1.3290  5.31$  18.18$  4.68$
|241>   Q  0.6645  12.41$  15.69$  2.28$
|242>   Q  0.6645  12.59$  15.95$  0.77$
|243>   Q  -1.3290  12.19$  15.99$  1.5$
|244>   Q  0.6645  9.15$  16.46$  2.87$
|245>   Q  0.6645  8.3$  17.55$  2.19$
|246>   Q  -1.3290  8.89$  17.25$  2.71$
|247>   Q  0.6645  0.7$  8.3$  8.55$
|248>   Q  0.6645  1.63$  7.14$  8.04$
|249>   Q  -1.3290  1.37$  7.77$  8.55$
|250>   Q  0.6645  7.9$  3.34$  4.99$
|251>   Q  0.6645  7.93$  1.85$  4.63$
|252>   Q  -1.3290  7.99$  2.51$  5.13$
|253>   Q  0.6645  18.34$  9.07$  18.71$
|254>   Q  0.6645  19.19$  10.13$  19.32$
|255>   Q  -1.3290  18.5$  9.85$  18.96$
|256>   Q  0.6645  17.93$  10.54$  14.27$
|257>   Q  0.6645  18.96$  9.36$  14.39$
|258>   Q  -1.3290  18.34$  9.83$  14.02$
|259>   Q  0.6645  6.89$  2.25$  10.08$
|260>   Q  0.6645  8.51$  2.17$  9.84$
|261>   Q  -1.3290  7.73$  2.05$  10.21$
|262>   Q  0.6645  7.69$  7.49$  19.74$
|263>   Q  0.6645  8.6$  6.6$  18.75$
|264>   Q  -1.3290  7.88$  6.97$  19.07$
|265>   Q  0.6645  4.26$  13.37$  19.41$
|266>   Q  0.6645  2.85$  13.02$  18.94$
|267>   Q  -1.3290  3.7$  13.14$  18.87$
|268>   Q  0.6645  17.27$  8.08$  13.11$
|269>   Q  0.6645  17.32$  7.37$  11.76$
|270>   Q  -1.3290  17.16$  7.43$  12.6$
|271>   Q  0.6645  11.46$  6.57$  7.39$
|272>   Q  0.6645  10.19$  6.98$  6.56$
|273>   Q  -1.3290  11.02$  6.98$  6.8$
|274>   Q  0.6645  20.81$  9.91$  9.71$
|275>   Q  0.6645  20.48$  8.38$  9.75$
|276>   Q  -1.3290  20.81$  9.11$  9.4$
|277>   Q  0.6645  9.65$  1.4$  12.96$
|278>   Q  0.6645  8.56$  1.96$  11.98$
|279>   Q  -1.3290  8.93$  1.79$  12.73$
|280>   Q  0.6645  0.76$  10.08$  4.87$
|281>   Q  0.6645  1.97$  10.95$  4.41$
|282>   Q  -1.3290  1.39$  10.69$  4.91$
|283>   Q  0.6645  15.97$  16.14$  16.05$
|284>   Q  0.6645  17.3$  16.91$  16.27$
|285>   Q  -1.3290  16.67$  16.39$  16.47$
|286>   Q  0.6645  20.24$  7.91$  12.14$
|287>   Q  0.6645  21.15$  9.05$  12.54$
|288>   Q  -1.3290  20.67$  8.41$  12.67$
|289>   Q  0.6645  3.81$  9.47$  7.92$
|290>   Q  0.6645  3.42$  9.92$  6.53$
|291>   Q  -1.3290  3.88$  9.52$  7.1$
|292>   Q  0.6645  13.61$  6.93$  4.82$
|293>   Q  0.6645  11.97$  6.88$  5.16$
|294>   Q  -1.3290  12.78$  6.67$  4.8$
|295>   Q  0.6645  9.48$  18.61$  11.72$
|296>   Q  0.6645  8.99$  20.06$  11.52$
|297>   Q  -1.3290  9.32$  19.42$  11.95$
|298>   Q  0.6645  2.7$  10.82$  8.79$
|299>   Q  0.6645  3.28$  10.43$  10.02$
|300>   Q  -1.3290  3.28$  10.87$  9.33$
|301>   Q  0.6645  3.42$  17.33$  6.89$
|302>   Q  0.6645  3.16$  16.34$  5.76$
|303>   Q  -1.3290  3.65$  16.82$  6.26$
|304>   Q  0.6645  5.11$  3.53$  9.13$
|305>   Q  0.6645  4.77$  2.05$  9.05$
|306>   Q  -1.3290  5.29$  2.73$  8.98$
|307>   Q  0.6645  6.18$  10.9$  18.94$
|308>   Q  0.6645  4.74$  11.42$  18.5$
|309>   Q  -1.3290  5.34$  10.87$  18.74$
|310>   Q  0.6645  12.92$  14.2$  4.35$
|311>   Q  0.6645  13.85$  14.34$  2.97$
|312>   Q  -1.3290  13.24$  14.53$  3.6$
|313>   Q  0.6645  7.29$  7.3$  7.67$
|314>   Q  0.6645  5.9$  7.88$  8.07$
|315>   Q  -1.3290  6.76$  7.84$  8.03$
|316>   Q  0.6645  13.67$  1.49$  10.49$
|317>   Q  0.6645  12.7$  1.84$  11.7$
|318>   Q  -1.3290  13.15$  1.96$  10.96$
|319>   Q  0.6645  6.19$  1.83$  15.57$
|320>   Q  0.6645  6.53$  3.31$  15.57$
|321>   Q  -1.3290  6.02$  2.66$  15.69$
|322>   Q  0.6645  9.79$  11.01$  -0.26$
|323>   Q  0.6645  10.14$  11.14$  1.26$
|324>   Q  -1.3290  9.88$  10.74$  0.54$
|325>   Q  0.6645  9.88$  3.26$  18.03$
|326>   Q  0.6645  11.18$  3.71$  17.24$
|327>   Q  -1.3290  10.35$  3.73$  17.46$
|328>   Q  0.6645  6.71$  9.38$  15.98$
|329>   Q  0.6645  6.06$  10.37$  16.97$
|330>   Q  -1.3290  6.46$  10.14$  16.26$
|331>   Q  0.6645  8.98$  19.27$  6.82$
|332>   Q  0.6645  9.94$  20.32$  6.14$
|333>   Q  -1.3290  9.39$  20.01$  6.72$
|334>   Q  0.6645  12.22$  20.39$  8.38$
|335>   Q  0.6645  12.84$  20.96$  7.09$
|336>   Q  -1.3290  12.83$  20.69$  7.88$
|337>   Q  0.6645  11.81$  7.57$  1.14$
|338>   Q  0.6645  10.95$  8.85$  0.89$
|339>   Q  -1.3290  11.12$  8.05$  1.14$
|340>   Q  0.6645  11.94$  6.95$  20.98$
|341>   Q  0.6645  11.5$  5.46$  21.09$
|342>   Q  -1.3290  11.75$  6.18$  20.66$
|343>   Q  0.6645  6.21$  19.32$  8.8$
|344>   Q  0.6645  7.21$  19.46$  9.9$
|345>   Q  -1.3290  6.7$  19.02$  9.36$
|346>   Q  0.6645  9.36$  4.94$  8.95$
|347>   Q  0.6645  9.44$  3.97$  7.86$
|348>   Q  -1.3290  9.03$  4.39$  8.44$
|349>   Q  0.6645  13.7$  5.67$  11.76$
|350>   Q  0.6645  13.14$  4.21$  11.61$
|351>   Q  -1.3290  13.13$  5.07$  11.54$
|352>   Q  0.6645  14.02$  9.49$  6.27$
|353>   Q  0.6645  14.9$  9.46$  4.88$
|354>   Q  -1.3290  14.65$  9.72$  5.71$
|355>   Q  0.6645  2.06$  15.35$  3.3$
|356>   Q  0.6645  3.49$  15.99$  3.38$
|357>   Q  -1.3290  2.74$  15.71$  3.65$
|358>   Q  0.6645  4.1$  10.97$  3.82$
|359>   Q  0.6645  3.65$  12.39$  4.28$
|360>   Q  -1.3290  3.67$  11.71$  3.77$
|361>   Q  0.6645  6.6$  8.39$  21.5$
|362>   Q  0.6645  8.2$  8.53$  21.58$
|363>   Q  -1.3290  7.43$  8.52$  21.21$
|364>   Q  0.6645  10.65$  17.07$  10.3$
|365>   Q  0.6645  10.53$  16.64$  11.71$
|366>   Q  -1.3290  10.27$  17.04$  11.04$
|367>   Q  0.6645  7.89$  14.11$  14.07$
|368>   Q  0.6645  7.38$  13.05$  13.05$
|369>   Q  -1.3290  7.5$  13.83$  13.35$
|370>   Q  0.6645  15.22$  2.41$  6.64$
|371>   Q  0.6645  14.59$  1.9$  7.94$
|372>   Q  -1.3290  14.58$  2.18$  7.16$
|373>   Q  0.6645  15.3$  13.78$  5.76$
|374>   Q  0.6645  16.73$  13.59$  6.23$
|375>   Q  -1.3290  16.11$  13.98$  5.81$
|376>   Q  0.6645  17.74$  10.97$  2.8$
|377>   Q  0.6645  16.26$  10.69$  2.67$
|378>   Q  -1.3290  17.08$  10.54$  2.49$
|379>   Q  0.6645  15.98$  5.21$  5.86$
|380>   Q  0.6645  16.53$  6.57$  6.53$
|381>   Q  -1.3290  16.16$  5.8$  6.51$
|382>   Q  0.6645  19.54$  16.9$  12.43$
|383>   Q  0.6645  18.96$  17.39$  13.77$
|384>   Q  -1.3290  19.54$  17.08$  13.24$
|385>   Q  0.6645  7.42$  15.48$  18.21$
|386>   Q  0.6645  8.4$  14.77$  19.09$
|387>   Q  -1.3290  7.82$  14.8$  18.51$
|388>   Q  0.6645  4.02$  15.66$  12.78$
|389>   Q  0.6645  5.08$  15.75$  11.65$
|390>   Q  -1.3290  4.33$  15.69$  11.97$
|391>   Q  0.6645  14.05$  17.72$  16.56$
|392>   Q  0.6645  15.32$  17.59$  17.5$
|393>   Q  -1.3290  14.48$  17.58$  17.3$
|394>   Q  0.6645  9.9$  7.05$  14.5$
|395>   Q  0.6645  9.24$  5.48$  14.61$
|396>   Q  -1.3290  9.76$  6.17$  14.33$
|397>   Q  0.6645  3.85$  6.62$  3.88$
|398>   Q  0.6645  2.48$  7.43$  3.73$
|399>   Q  -1.3290  3.29$  7.27$  4.02$
|400>   Q  0.6645  13.18$  17.49$  6.56$
|401>   Q  0.6645  12.2$  17.16$  5.39$
|402>   Q  -1.3290  12.43$  17.41$  6.17$
|403>   Q  0.6645  5.78$  6.24$  0.93$
|404>   Q  0.6645  6.87$  6.94$  1.81$
|405>   Q  -1.3290  6.11$  6.86$  1.4$
|406>   Q  0.6645  18.79$  6.53$  18.19$
|407>   Q  0.6645  18.06$  7.39$  17.15$
|408>   Q  -1.3290  18.26$  7.11$  17.92$
|409>   Q  0.6645  12.94$  18.66$  11.57$
|410>   Q  0.6645  13.63$  17.41$  10.99$
|411>   Q  -1.3290  13.55$  18.12$  11.49$
|412>   Q  0.6645  10.57$  15.37$  8.6$
|413>   Q  0.6645  11.34$  16.51$  7.62$
|414>   Q  -1.3290  11.01$  16.13$  8.36$
|415>   Q  0.6645  3.67$  7.06$  16.85$
|416>   Q  0.6645  2.31$  7.58$  17.31$
|417>   Q  -1.3290  2.88$  7.36$  16.73$
|418>   Q  0.6645  9.02$  15.26$  21.85$
|419>   Q  0.6645  8.9$  16.32$  20.73$
|420>   Q  -1.3290  9.15$  15.59$  21.09$
|421>   Q  0.6645  7.73$  4.63$  10.17$
|422>   Q  0.6645  7.91$  5.39$  11.38$
|423>   Q  -1.3290  7.42$  5.04$  10.84$
|424>   Q  0.6645  11.17$  15.64$  17.32$
|425>   Q  0.6645  9.92$  16.5$  17.55$
|426>   Q  -1.3290  10.36$  15.86$  17.19$
|427>   Q  0.6645  3.84$  12.51$  1.57$
|428>   Q  0.6645  3.02$  12.67$  0.44$
|429>   Q  -1.3290  3.55$  12.93$  0.96$
|430>   Q  0.6645  21$  8.59$  15.95$
|431>   Q  0.6645  20.48$  8.23$  14.59$
|432>   Q  -1.3290  20.44$  8.22$  15.42$
|433>   Q  0.6645  7.49$  17.44$  8.61$
|434>   Q  0.6645  8.89$  16.62$  8.51$
|435>   Q  -1.3290  8.03$  16.79$  8.37$
|436>   Q  0.6645  5.76$  9.71$  4.93$
|437>   Q  0.6645  4.79$  8.74$  4.09$
|438>   Q  -1.3290  5.32$  9.41$  4.25$
|439>   Q  0.6645  3.15$  9.04$  15.75$
|440>   Q  0.6645  4.44$  9.91$  15.36$
|441>   Q  -1.3290  3.67$  9.57$  15.28$
|442>   Q  0.6645  16.14$  15.15$  2.34$
|443>   Q  0.6645  15.71$  14.44$  0.89$
|444>   Q  -1.3290  16$  14.5$  1.73$
|445>   Q  0.6645  16.6$  7.02$  9.34$
|446>   Q  0.6645  16.99$  8.44$  9.62$
|447>   Q  -1.3290  17.05$  7.62$  9.73$
|448>   Q  0.6645  11.86$  18.99$  14.31$
|449>   Q  0.6645  11.01$  19.48$  13.08$
|450>   Q  -1.3290  11.72$  19.41$  13.55$
|451>   Q  0.6645  5.72$  15.12$  3.58$
|452>   Q  0.6645  5.19$  13.94$  4.52$
|453>   Q  -1.3290  5.77$  14.46$  4.17$
|454>   Q  0.6645  10.27$  15.06$  1.48$
|455>   Q  0.6645  9.07$  14.02$  1.96$
|456>   Q  -1.3290  9.46$  14.76$  1.69$
|457>   Q  0.6645  11.65$  -0.39$  13.29$
|458>   Q  0.6645  12.1$  1.01$  13.89$
|459>   Q  -1.3290  11.6$  0.41$  13.5$
|460>   Q  0.6645  8.86$  5.41$  1.03$
|461>   Q  0.6645  9.38$  6.84$  1.6$
|462>   Q  -1.3290  8.94$  6.07$  1.58$
|463>   Q  0.6645  0.27$  11.29$  7.97$
|464>   Q  0.6645  1.21$  11.22$  6.67$
|465>   Q  -1.3290  1.01$  11.3$  7.52$
|466>   Q  0.6645  18.86$  11.5$  11.35$
|467>   Q  0.6645  18.79$  10.15$  11.84$
|468>   Q  -1.3290  18.77$  10.68$  11.22$
|469>   Q  0.6645  10.66$  6.4$  19.1$
|470>   Q  0.6645  10.44$  5.52$  17.88$
|471>   Q  -1.3290  10.29$  6.17$  18.37$
|472>   Q  0.6645  7.15$  16.25$  10.27$
|473>   Q  0.6645  7.44$  15.65$  11.67$
|474>   Q  -1.3290  6.96$  15.89$  11.02$
|475>   Q  0.6645  12.37$  9.77$  19.9$
|476>   Q  0.6645  11.09$  9.33$  19.22$
|477>   Q  -1.3290  11.86$  9.22$  19.57$
|478>   Q  0.6645  13.5$  3.99$  17.68$
|479>   Q  0.6645  13.24$  3.25$  16.4$
|480>   Q  -1.3290  13.11$  3.44$  17.2$
|481>   Q  0.6645  10.76$  6.32$  11.28$
|482>   Q  0.6645  9.94$  6.44$  12.45$
|483>   Q  -1.3290  10.08$  6.55$  11.67$
|484>   Q  0.6645  15.18$  18.49$  7.99$
|485>   Q  0.6645  15.98$  17.86$  6.86$
|486>   Q  -1.3290  15.27$  18.17$  7.22$
|487>   Q  0.6645  18.92$  8.54$  6.91$
|488>   Q  0.6645  20.19$  8.76$  7.76$
|489>   Q  -1.3290  19.73$  8.47$  7.09$
|490>   Q  0.6645  18.76$  7.03$  10.35$
|491>   Q  0.6645  19.86$  6.04$  10.5$
|492>   Q  -1.3290  19.54$  6.82$  10.54$
|493>   Q  0.6645  16.17$  4.08$  18.07$
|494>   Q  0.6645  16.85$  5.44$  17.87$
|495>   Q  -1.3290  16.61$  4.68$  17.68$
|496>   Q  0.6645  9.8$  2.51$  5.99$
|497>   Q  0.6645  11.18$  3.11$  6.28$
|498>   Q  -1.3290  10.48$  2.69$  6.43$
|499>   Q  0.6645  13.4$  8.47$  18.85$
|500>   Q  0.6645  14.34$  7.18$  18.74$
|501>   Q  -1.3290  14.1$  8.02$  18.65$
|502>   Q  0.6645  16.39$  12.98$  20.81$
|503>   Q  0.6645  16.94$  14.17$  20.1$
|504>   Q  -1.3290  16.52$  13.78$  20.7$
|505>   Q  0.6645  1.64$  10.24$  0.83$
|506>   Q  0.6645  2.77$  9.57$  1.76$
|507>   Q  -1.3290  2.01$  9.94$  1.56$
|508>   Q  0.6645  6.6$  5$  4.02$
|509>   Q  0.6645  7.98$  5.29$  3.26$
|510>   Q  -1.3290  7.43$  5.05$  3.91$
|511>   Q  0.6645  1.04$  10.11$  11.68$
|512>   Q  0.6645  0.33$  11.54$  11.8$
|513>   Q  -1.3290  0.43$  10.69$  11.91$
|514>   Q  0.6645  12.99$  4.92$  6.01$
|515>   Q  0.6645  13.39$  3.61$  6.72$
|516>   Q  -1.3290  12.93$  4.33$  6.6$
|517>   Q  0.6645  15.95$  17.12$  13.31$
|518>   Q  0.6645  16.74$  16.87$  12.03$
|519>   Q  -1.3290  16.48$  16.69$  12.8$
|520>   Q  0.6645  4.82$  15.59$  7.28$
|521>   Q  0.6645  6.3$  15.45$  7.67$
|522>   Q  -1.3290  5.52$  15.19$  7.65$
|523>   Q  0.6645  16.38$  8.82$  6.16$
|524>   Q  0.6645  17.09$  9.16$  7.54$
|525>   Q  -1.3290  16.95$  8.75$  6.8$
|526>   Q  0.6645  15.04$  12.93$  2.75$
|527>   Q  0.6645  14.09$  12.5$  3.89$
|528>   Q  -1.3290  14.68$  12.36$  3.26$
|529>   Q  0.6645  8.62$  3.53$  15.83$
|530>   Q  0.6645  8.41$  3.27$  14.3$
|531>   Q  -1.3290  8.32$  3.67$  15.02$
|532>   Q  0.6645  16.64$  7.13$  14.89$
|533>   Q  0.6645  16.99$  8.68$  15.38$
|534>   Q  -1.3290  16.85$  7.82$  15.42$
|535>   Q  0.6645  13.46$  18.7$  18.42$
|536>   Q  0.6645  12.13$  19.24$  19.13$
|537>   Q  -1.3290  12.91$  19.27$  18.8$
|538>   Q  0.6645  18.1$  17.3$  6.07$
|539>   Q  0.6645  18.07$  18.18$  7.3$
|540>   Q  -1.3290  17.79$  17.56$  6.81$
|541>   Q  0.6645  3.15$  14.39$  4.82$
|542>   Q  0.6645  3.05$  13.99$  6.38$
|543>   Q  -1.3290  3.28$  13.91$  5.54$
|544>   Q  0.6645  18.85$  17.95$  10.42$
|545>   Q  0.6645  18.05$  16.94$  9.6$
|546>   Q  -1.3290  18.28$  17.34$  10.31$
|547>   Q  0.6645  0.37$  11.09$  14.07$
|548>   Q  0.6645  1.62$  11.56$  14.75$
|549>   Q  -1.3290  0.79$  11.44$  14.67$
|550>   Q  0.6645  9.08$  18.11$  20.8$
|551>   Q  0.6645  7.94$  18.72$  19.93$
|552>   Q  -1.3290  8.58$  18.16$  20.11$
|553>   Q  0.6645  16.48$  4.26$  13.65$
|554>   Q  0.6645  17.42$  5.08$  12.81$
|555>   Q  -1.3290  17.04$  4.36$  13.04$
|556>   Q  0.6645  10.18$  11.99$  19$
|557>   Q  0.6645  10.85$  12.95$  20.01$
|558>   Q  -1.3290  10.33$  12.33$  19.76$
|559>   Q  0.6645  15.79$  16.68$  4.12$
|560>   Q  0.6645  16.39$  15.39$  4.49$
|561>   Q  -1.3290  16.28$  16.05$  4.01$
|562>   Q  0.6645  4.02$  5.63$  9.83$
|563>   Q  0.6645  3.72$  4.41$  10.59$
|564>   Q  -1.3290  3.7$  4.88$  9.91$
|565>   Q  0.6645  11.03$  15.04$  20.87$
|566>   Q  0.6645  12.32$  14.98$  20$
|567>   Q  -1.3290  11.78$  14.76$  20.62$
|568>   Q  0.6645  7.3$  13.45$  16.72$
|569>   Q  0.6645  6.87$  12.25$  15.85$
|570>   Q  -1.3290  7.37$  12.86$  16.13$
|571>   Q  0.6645  0.14$  13.44$  13.01$
|572>   Q  0.6645  1.33$  13.13$  11.92$
|573>   Q  -1.3290  0.55$  13.34$  12.23$
|574>   Q  0.6645  3.99$  6.86$  7.69$
|575>   Q  0.6645  4.29$  7.39$  6.37$
|576>   Q  -1.3290  4.31$  6.81$  6.96$
|577>   Q  0.6645  15.56$  16.61$  21.82$
|578>   Q  0.6645  15.06$  15.59$  20.78$
|579>   Q  -1.3290  14.99$  16.15$  21.38$
|580>   Q  0.6645  3.71$  11.86$  14.46$
|581>   Q  0.6645  3.99$  13.24$  14.89$
|582>   Q  -1.3290  3.52$  12.56$  14.87$
|583>   Q  0.6645  16.13$  3.51$  11.25$
|584>   Q  0.6645  15.26$  2.61$  10.32$
|585>   Q  -1.3290  15.82$  3.19$  10.49$
|586>   Q  0.6645  4.81$  7.63$  11.17$
|587>   Q  0.6645  5.85$  6.77$  10.31$
|588>   Q  -1.3290  5.08$  7.1$  10.53$
|589>   Q  0.6645  10.67$  2.01$  8.28$
|590>   Q  0.6645  11.42$  2.16$  9.72$
|591>   Q  -1.3290  10.83$  1.91$  9.16$
|592>   Q  0.6645  4.31$  17.33$  10.94$
|593>   Q  0.6645  5.25$  18.38$  10.55$
|594>   Q  -1.3290  4.5$  18.12$  10.8$
|595>   Q  0.6645  9.24$  5.29$  20.41$
|596>   Q  0.6645  9.07$  3.75$  20.52$
|597>   Q  -1.3290  9.09$  4.55$  20.78$
|598>   Q  0.6645  17.52$  13.44$  18.14$
|599>   Q  0.6645  17.44$  14.95$  17.69$
|600>   Q  -1.3290  17.73$  14.27$  18.16$
|601>   Q  0.6645  8.25$  5.58$  6.96$
|602>   Q  0.6645  8.29$  6.14$  5.48$
|603>   Q  -1.3290  8.32$  6.18$  6.34$
|604>   Q  0.6645  8.42$  18.83$  15.34$
|605>   Q  0.6645  8.82$  18.62$  13.86$
|606>   Q  -1.3290  8.48$  18.39$  14.61$
|607>   Q  0.6645  2.24$  12.96$  8.27$
|608>   Q  0.6645  3.21$  13.9$  8.94$
|609>   Q  -1.3290  2.62$  13.72$  8.38$
|610>   Q  0.6645  12.58$  13.41$  -0.2$
|611>   Q  0.6645  12.39$  12.51$  1.15$
|612>   Q  -1.3290  12.76$  12.8$  0.43$
|613>   Q  0.6645  9.71$  18.42$  18.53$
|614>   Q  0.6645  9.72$  19.1$  17.2$
|615>   Q  -1.3290  10.03$  18.62$  17.79$
|616>   Q  0.6645  4.75$  15.29$  15.28$
|617>   Q  0.6645  5.69$  14.61$  14.15$
|618>   Q  -1.3290  4.93$  14.88$  14.51$
|619>   Q  0.6645  13.62$  5.47$  19.49$
|620>   Q  0.6645  14.92$  4.9$  19.38$
|621>   Q  -1.3290  14.31$  5.4$  19.12$
|622>   Q  0.6645  6.31$  6.8$  17.76$
|623>   Q  0.6645  5.78$  6.87$  16.43$
|624>   Q  -1.3290  5.72$  6.86$  17.24$
|625>   Q  0.6645  14.52$  10.85$  20.35$
|626>   Q  0.6645  13.39$  11.61$  21.01$
|627>   Q  -1.3290  13.73$  11.14$  20.44$
|628>   Q  0.6645  16.86$  11.11$  22.61$
|629>   Q  0.6645  17.33$  11.21$  21.16$
|630>   Q  -1.3290  16.77$  11.24$  21.77$
|631>   Q  0.6645  19.56$  12.21$  7.3$
|632>   Q  0.6645  20.64$  13.18$  7.77$
|633>   Q  -1.3290  20.36$  12.45$  7.49$
|634>   Q  0.6645  5.57$  16.47$  19.2$
|635>   Q  0.6645  5.17$  16.07$  17.88$
|636>   Q  -1.3290  5.57$  16.53$  18.4$
|637>   Q  0.6645  5.87$  3.96$  11.68$
|638>   Q  0.6645  4.9$  3.32$  12.76$
|639>   Q  -1.3290  5.24$  3.46$  11.98$
|640>   Q  0.6645  14.12$  2.15$  14.21$
|641>   Q  0.6645  13.42$  3.5$  14.33$
|642>   Q  -1.3290  13.46$  2.65$  14.38$
|643>   Q  0.6645  12.96$  5.86$  13.74$
|644>   Q  0.6645  11.71$  5.5$  14.59$
|645>   Q  -1.3290  12.52$  5.56$  14.42$
|646>   Q  0.6645  6.15$  13.14$  20.46$
|647>   Q  0.6645  5.16$  13.35$  21.61$
|648>   Q  -1.3290  5.46$  13.44$  20.82$
|649>   Q  0.6645  14.69$  18.51$  5.37$
|650>   Q  0.6645  13.57$  18.52$  4.43$
|651>   Q  -1.3290  14.37$  18.52$  4.61$
|652>   Q  0.6645  6.8$  11.72$  1.97$
|653>   Q  0.6645  6.68$  11.51$  0.5$
|654>   Q  -1.3290  6.43$  11.45$  1.27$
|655>   Q  0.6645  14.89$  6.17$  8.3$
|656>   Q  0.6645  14.59$  5.33$  9.64$
|657>   Q  -1.3290  14.69$  6.01$  9.12$
|658>   Q  0.6645  9.25$  15.32$  15.7$
|659>   Q  0.6645  8.65$  16.46$  14.94$
|660>   Q  -1.3290  8.89$  15.67$  15.03$
|661> *
|662> 
|663>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.250000   10.670000    9.050000
  H      9.240000   10.520000    9.560000
  H     10.710000    9.780000    8.770000
  C     11.240000   11.230000   10.110000
  H     12.250000   10.960000    9.760000
  H     11.060000   12.300000   10.210000
  C     10.960000   10.550000   11.500000
  H     11.490000    9.570000   11.430000
  H      9.950000   10.330000   11.670000
  C     11.650000   11.210000   12.690000
  H     11.750000   12.310000   12.460000
  H     12.640000   10.840000   12.670000
  O     10.930000   10.810000   13.940000
  H     11.340000   11.230000   14.690000
  O     10.050000   11.630000    7.970000
  H      9.710000   11.100000    7.190000
  O     14.570000   11.630000   15.710000
  H     14.080000   10.820000   15.660000
  H     14.120000   12.380000   15.330000
  O     10.530000   13.450000    5.260000
  H      9.850000   14.150000    5.280000
  H      9.990000   12.760000    5.680000
  O     13.060000   14.180000   11.440000
  H     13.320000   14.720000   10.690000
  H     13.770000   13.940000   11.990000
  O      9.180000   11.040000    5.060000
  H      9.620000   10.230000    4.780000
  H      8.300000   10.850000    5.400000
  O     12.210000   13.850000   15.130000
  H     12.810000   14.470000   15.630000
  H     11.660000   13.480000   15.770000
  O     14.600000   11.700000   10.180000
  H     14.340000   10.770000   10.430000
  H     13.850000   12.240000   10.380000
  O     14.620000   15.750000   15.030000
  H     14.840000   15.110000   14.340000
  H     14.090000   16.510000   14.730000
  O      8.510000   15.070000    5.380000
  H      8.480000   14.930000    6.370000
  H      7.650000   14.710000    5.040000
  O     13.330000   12.860000   18.280000
  H     13.520000   12.190000   18.990000
  H     13.460000   12.350000   17.490000
  O     13.460000   12.770000    5.750000
  H     13.790000   11.900000    5.760000
  H     12.650000   12.820000    6.230000
  O     17.300000   12.190000   14.950000
  H     16.630000   12.110000   15.620000
  H     17.660000   13.050000   15.030000
  O     10.100000    8.260000    3.950000
  H      9.260000    8.630000    3.660000
  H     10.500000    8.120000    3.110000
  O      6.640000   10.770000   11.670000
  H      7.190000    9.980000   11.430000
  H      6.990000   11.500000   11.120000
  O     12.580000   15.460000   17.990000
  H     13.360000   16.040000   17.870000
  H     12.890000   14.540000   17.860000
  O     13.370000   16.200000    9.670000
  H     14.100000   15.870000    9.140000
  H     12.570000   16.220000    9.190000
  O     14.050000    8.770000   10.300000
  H     13.860000    8.220000   11.080000
  H     14.650000    8.090000    9.920000
  O     12.840000    9.070000    7.460000
  H     12.040000    8.580000    7.270000
  H     13.150000    8.900000    8.350000
  O      9.260000   14.050000    8.420000
  H      8.640000   14.040000    9.130000
  H      9.630000   13.170000    8.370000
  O     11.400000   15.770000   12.920000
  H     12.030000   15.080000   12.590000
  H     10.860000   15.300000   13.500000
  O     16.660000   11.880000   17.670000
  H     15.820000   11.510000   17.320000
  H     17.140000   11.130000   18.060000
  O      9.140000    8.770000   13.780000
  H      8.740000    8.960000   12.930000
  H      9.710000    9.540000   14.070000
  O      8.020000    8.550000   10.800000
  H      7.660000    8.540000    9.860000
  H      8.690000    7.800000   10.810000
  O     10.310000   12.810000   16.930000
  H     10.050000   13.650000   17.240000
  H      9.500000   12.580000   16.360000
  O     13.880000    8.980000   15.490000
  H     12.930000    8.820000   15.710000
  H     14.430000    8.630000   16.210000
  O     11.360000   11.910000    2.820000
  H     11.160000   12.560000    3.510000
  H     11.850000   11.240000    3.260000
  O      7.840000   12.770000    2.860000
  H      8.360000   12.420000    3.610000
  H      7.210000   13.460000    3.250000
  O     15.310000   13.660000   12.850000
  H     15.800000   14.420000   12.640000
  H     16.070000   13.120000   13.210000
  O      7.030000   10.240000    6.330000
  H      6.370000   10.820000    6.680000
  H      6.990000    9.520000    6.960000
  Q     17.200000   11.390000    7.300000
  Q     17.660000   12.520000    8.330000
  Q     17.710000   12.040000    7.610000
  Q     12.070000   19.110000    2.820000
  Q     10.670000   18.370000    3.140000
  Q     11.470000   18.690000    3.270000
  Q     15.260000    8.420000   20.790000
  Q     15.960000    9.290000   21.940000
  Q     15.650000    8.590000   21.540000
  Q     10.700000    8.930000   16.840000
  Q     10.960000    7.490000   16.600000
  Q     11.020000    8.320000   16.420000
  Q      1.450000    5.040000    5.960000
  Q      2.700000    5.820000    6.370000
  Q      1.920000    5.580000    6.440000
  Q     14.870000   19.500000   14.410000
  Q     14.410000   18.670000   13.290000
  Q     14.940000   18.870000   13.890000
  Q     16.340000   19.150000    9.810000
  Q     14.890000   19.060000   10.440000
  Q     15.540000   19.410000    9.970000
  Q     12.180000    3.420000    3.390000
  Q     11.610000    4.820000    3.730000
  Q     11.570000    4.010000    3.520000
  Q     15.200000    7.320000   12.790000
  Q     14.120000    7.920000   13.710000
  Q     14.400000    7.440000   13.080000
  Q     10.080000   20.860000    8.420000
  Q     10.650000   21.890000    9.350000
  Q     10.450000   21.130000    9.110000
  Q      5.250000   18.090000   13.210000
  Q      6.520000   18.450000   13.920000
  Q      5.730000   18.540000   13.680000
  Q     17.090000   12.960000    3.900000
  Q     17.860000   13.650000    2.790000
  Q     17.740000   13.090000    3.410000
  Q      5.610000   16.530000    1.800000
  Q      5.350000   17.110000    3.180000
  Q      5.330000   16.500000    2.560000
  Q     17.720000   13.400000   10.290000
  Q     16.290000   12.820000   10.100000
  Q     17.000000   13.270000    9.880000
  Q      8.320000   17.820000    4.510000
  Q      7.920000   17.390000    5.840000
  Q      8.020000   17.960000    5.250000
  Q      5.520000    9.430000   12.540000
  Q      4.390000    8.850000   13.460000
  Q      4.970000    8.850000   12.860000
  Q      3.970000    9.230000   21.280000
  Q      4.100000    9.940000   19.860000
  Q      3.690000    9.540000   20.530000
  Q      2.070000    8.720000   10.410000
  Q      2.770000    8.660000   11.790000
  Q      2.470000    9.020000   11.110000
  Q      4.810000   11.720000    8.080000
  Q      5.300000   13.120000    7.600000
  Q      5.340000   12.290000    7.780000
  Q      6.650000   14.000000   10.010000
  Q      6.680000   12.820000    9.080000
  Q      6.820000   13.220000    9.810000
  Q      3.840000   13.890000   11.640000
  Q      4.160000   12.560000   11.090000
  Q      3.710000   13.080000   11.500000
  Q     14.060000    7.920000    0.650000
  Q     13.970000    6.320000    0.940000
  Q     13.760000    7.180000    1.000000
  Q     11.860000   16.990000   14.780000
  Q     11.620000   17.700000   16.130000
  Q     12.050000   17.510000   15.430000
  Q     15.820000   10.610000    9.010000
  Q     17.400000   10.450000    9.310000
  Q     16.590000   10.250000    8.980000
  Q     17.950000   15.280000   13.520000
  Q     19.310000   14.670000   13.870000
  Q     18.470000   14.680000   13.720000
  Q      8.550000    8.720000   18.280000
  Q      8.350000   10.140000   17.640000
  Q      8.780000    9.540000   18.050000
  Q      6.200000    8.230000   14.250000
  Q      7.620000    8.210000   14.550000
  Q      6.840000    8.030000   14.710000
  Q     17.520000    3.090000    9.930000
  Q     19.130000    3.400000   10.330000
  Q     18.350000    3.350000    9.840000
  Q      4.960000    4.320000    5.130000
  Q      5.350000    3.460000    3.820000
  Q      5.020000    4.110000    4.290000
  Q      5.100000    9.890000    1.270000
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  Q      8.160000   11.950000   20.010000
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  Q      8.040000    9.740000    1.850000
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  Q     19.170000   13.450000   12.350000
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  Q     14.450000    7.570000    2.890000
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  Q      4.820000   17.740000    5.230000
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  Q     12.590000   15.950000    0.770000
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  Q      9.150000   16.460000    2.870000
  Q      8.300000   17.550000    2.190000
  Q      8.890000   17.250000    2.710000
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  Q      6.890000    2.250000   10.080000
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  Q      7.690000    7.490000   19.740000
  Q      8.600000    6.600000   18.750000
  Q      7.880000    6.970000   19.070000
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  Q      3.700000   13.140000   18.870000
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  Q      8.560000    1.960000   11.980000
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  Q     17.300000   16.910000   16.270000
  Q     16.670000   16.390000   16.470000
  Q     20.240000    7.910000   12.140000
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  Q      3.880000    9.520000    7.100000
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  Q      8.990000   20.060000   11.520000
  Q      9.320000   19.420000   11.950000
  Q      2.700000   10.820000    8.790000
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  Q      3.280000   10.870000    9.330000
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  Q      3.650000   16.820000    6.260000
  Q      5.110000    3.530000    9.130000
  Q      4.770000    2.050000    9.050000
  Q      5.290000    2.730000    8.980000
  Q      6.180000   10.900000   18.940000
  Q      4.740000   11.420000   18.500000
  Q      5.340000   10.870000   18.740000
  Q     12.920000   14.200000    4.350000
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  Q      7.290000    7.300000    7.670000
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  Q     13.150000    1.960000   10.960000
  Q      6.190000    1.830000   15.570000
  Q      6.530000    3.310000   15.570000
  Q      6.020000    2.660000   15.690000
  Q      9.790000   11.010000   -0.260000
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  Q      9.880000   10.740000    0.540000
  Q      9.880000    3.260000   18.030000
  Q     11.180000    3.710000   17.240000
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  Q      6.710000    9.380000   15.980000
  Q      6.060000   10.370000   16.970000
  Q      6.460000   10.140000   16.260000
  Q      8.980000   19.270000    6.820000
  Q      9.940000   20.320000    6.140000
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  Q     12.840000   20.960000    7.090000
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  Q     11.940000    6.950000   20.980000
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  Q      7.210000   19.460000    9.900000
  Q      6.700000   19.020000    9.360000
  Q      9.360000    4.940000    8.950000
  Q      9.440000    3.970000    7.860000
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  Q      4.100000   10.970000    3.820000
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  Q      7.890000   14.110000   14.070000
  Q      7.380000   13.050000   13.050000
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  Q      3.670000    7.060000   16.850000
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  Q      9.020000   15.260000   21.850000
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  Q     14.120000    2.150000   14.210000
  Q     13.420000    3.500000   14.330000
  Q     13.460000    2.650000   14.380000
  Q     12.960000    5.860000   13.740000
  Q     11.710000    5.500000   14.590000
  Q     12.520000    5.560000   14.420000
  Q      6.150000   13.140000   20.460000
  Q      5.160000   13.350000   21.610000
  Q      5.460000   13.440000   20.820000
  Q     14.690000   18.510000    5.370000
  Q     13.570000   18.520000    4.430000
  Q     14.370000   18.520000    4.610000
  Q      6.800000   11.720000    1.970000
  Q      6.680000   11.510000    0.500000
  Q      6.430000   11.450000    1.270000
  Q     14.890000    6.170000    8.300000
  Q     14.590000    5.330000    9.640000
  Q     14.690000    6.010000    9.120000
  Q      9.250000   15.320000   15.700000
  Q      8.650000   16.460000   14.940000
  Q      8.890000   15.670000   15.030000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.369693   20.163378   17.102022
   1 H     1.0000    0     1.008   17.461069   19.879919   18.065782
   2 H     1.0000    0     1.008   20.238967   18.481522   16.572898
   3 C     6.0000    0    12.011   21.240522   21.221624   19.105131
   4 H     1.0000    0     1.008   23.149145   20.711398   18.443727
   5 H     1.0000    0     1.008   20.900371   23.243631   19.294104
   6 C     6.0000    0    12.011   20.711398   19.936611   21.731851
   7 H     1.0000    0     1.008   21.712953   18.084679   21.599570
   8 H     1.0000    0     1.008   18.802775   19.520871   22.053104
   9 C     6.0000    0    12.011   22.015309   21.183830   23.980625
  10 H     1.0000    0     1.008   22.204282   23.262529   23.545988
  11 H     1.0000    0     1.008   23.886138   20.484631   23.942830
  12 O     8.0000    0    15.999   20.654707   20.427940   26.342782
  13 H     1.0000    0     1.008   21.429494   21.221624   27.760077
  14 O     8.0000    0    15.999   18.991748   21.977515   15.061117
  15 H     1.0000    0     1.008   18.349241   20.975960   13.587131
  16 O     8.0000    0    15.999   27.533310   21.977515   29.687598
  17 H     1.0000    0     1.008   26.607344   20.446837   29.593111
  18 H     1.0000    0     1.008   26.682933   23.394810   28.969502
  19 O     8.0000    0    15.999   19.898816   25.416817    9.939959
  20 H     1.0000    0     1.008   18.613802   26.739625    9.977754
  21 H     1.0000    0     1.008   18.878364   24.112905   10.733644
  22 O     8.0000    0    15.999   24.679823   26.796317   21.618467
  23 H     1.0000    0     1.008   25.171152   27.816769   20.201172
  24 H     1.0000    0     1.008   26.021529   26.342782   22.657816
  25 O     8.0000    0    15.999   17.347686   20.862577    9.562014
  26 H     1.0000    0     1.008   18.179165   19.331898    9.032891
  27 H     1.0000    0     1.008   15.684727   20.503529   10.204521
  28 O     8.0000    0    15.999   23.073556   26.172707   28.591556
  29 H     1.0000    0     1.008   24.207392   27.344337   29.536419
  30 H     1.0000    0     1.008   22.034207   25.473508   29.800981
  31 O     8.0000    0    15.999   27.590002   22.109796   19.237412
  32 H     1.0000    0     1.008   27.098673   20.352350   19.709844
  33 H     1.0000    0     1.008   26.172707   23.130248   19.615357
  34 O     8.0000    0    15.999   27.627796   29.763187   28.402584
  35 H     1.0000    0     1.008   28.043536   28.553762   27.098673
  36 H     1.0000    0     1.008   26.626241   31.199378   27.835666
  37 O     8.0000    0    15.999   16.081569   28.478173   10.166727
  38 H     1.0000    0     1.008   16.024878   28.213611   12.037555
  39 H     1.0000    0     1.008   14.456405   27.797871    9.524220
  40 O     8.0000    0    15.999   25.190049   24.301878   34.544194
  41 H     1.0000    0     1.008   25.549097   23.035762   35.885899
  42 H     1.0000    0     1.008   25.435714   23.338118   33.051310
  43 O     8.0000    0    15.999   25.435714   24.131803   10.865925
  44 H     1.0000    0     1.008   26.059323   22.487741   10.884823
  45 H     1.0000    0     1.008   23.905036   24.226289   11.772994
  46 O     8.0000    0    15.999   32.692262   23.035762   28.251406
  47 H     1.0000    0     1.008   31.426146   22.884583   29.517522
  48 H     1.0000    0     1.008   33.372564   24.660926   28.402584
  49 O     8.0000    0    15.999   19.086234   15.609138    7.464418
  50 H     1.0000    0     1.008   17.498864   16.308337    6.916398
  51 H     1.0000    0     1.008   19.842124   15.344576    5.877048
  52 O     8.0000    0    15.999   12.547782   20.352350   22.053104
  53 H     1.0000    0     1.008   13.587131   18.859467   21.599570
  54 H     1.0000    0     1.008   13.209186   21.731851   21.013755
  55 O     8.0000    0    15.999   23.772755   29.215166   33.996173
  56 H     1.0000    0     1.008   25.246741   30.311207   33.769406
  57 H     1.0000    0     1.008   24.358570   27.476618   33.750509
  58 O     8.0000    0    15.999   25.265638   30.613563   18.273652
  59 H     1.0000    0     1.008   26.645138   29.989954   17.272097
  60 H     1.0000    0     1.008   23.753858   30.651358   17.366583
  61 O     8.0000    0    15.999   26.550652   16.572898   19.464179
  62 H     1.0000    0     1.008   26.191604   15.533549   20.938166
  63 H     1.0000    0     1.008   27.684488   15.287884   18.746083
  64 O     8.0000    0    15.999   24.264084   17.139816   14.097357
  65 H     1.0000    0     1.008   22.752303   16.213850   13.738309
  66 H     1.0000    0     1.008   24.849899   16.818563   15.779213
  67 O     8.0000    0    15.999   17.498864   26.550652   15.911494
  68 H     1.0000    0     1.008   16.327234   26.531755   17.253200
  69 H     1.0000    0     1.008   18.198063   24.887693   15.817008
  70 O     8.0000    0    15.999   21.542878   29.800981   24.415262
  71 H     1.0000    0     1.008   22.733405   28.497070   23.791652
  72 H     1.0000    0     1.008   20.522426   28.912810   25.511303
  73 O     8.0000    0    15.999   31.482837   22.449946   33.391461
  74 H     1.0000    0     1.008   29.895467   21.750748   32.730057
  75 H     1.0000    0     1.008   32.389906   21.032652   34.128454
  76 O     8.0000    0    15.999   17.272097   16.572898   26.040426
  77 H     1.0000    0     1.008   16.516206   16.931946   24.434159
  78 H     1.0000    0     1.008   18.349241   18.027987   26.588447
  79 O     8.0000    0    15.999   15.155604   16.157158   20.409042
  80 H     1.0000    0     1.008   14.475302   16.138261   18.632700
  81 H     1.0000    0     1.008   16.421720   14.739864   20.427940
  82 O     8.0000    0    15.999   19.483076   24.207392   31.993063
  83 H     1.0000    0     1.008   18.991748   25.794762   32.578879
  84 H     1.0000    0     1.008   17.952398   23.772755   30.915920
  85 O     8.0000    0    15.999   26.229399   16.969741   29.271858
  86 H     1.0000    0     1.008   24.434159   16.667385   29.687598
  87 H     1.0000    0     1.008   27.268748   16.308337   30.632461
  88 O     8.0000    0    15.999   21.467289   22.506638    5.329028
  89 H     1.0000    0     1.008   21.089344   23.734960    6.632939
  90 H     1.0000    0     1.008   22.393255   21.240522    6.160507
  91 O     8.0000    0    15.999   14.815453   24.131803    5.404617
  92 H     1.0000    0     1.008   15.798110   23.470399    6.821911
  93 H     1.0000    0     1.008   13.624925   25.435714    6.141610
  94 O     8.0000    0    15.999   28.931707   25.813659   24.282981
  95 H     1.0000    0     1.008   29.857673   27.249851   23.886138
  96 H     1.0000    0     1.008   30.367899   24.793207   24.963282
  97 O     8.0000    0    15.999   13.284775   19.350796   11.961966
  98 H     1.0000    0     1.008   12.037555   20.446837   12.623371
  99 H     1.0000    0     1.008   13.209186   17.990193   13.152494
 100 Q     0.6645    0     0.000   32.503290   21.523981   13.795001
 101 Q     0.6645    0     0.000   33.372564   23.659371   15.741419
 102 Q    -1.3290    0     0.000   33.467050   22.752303   14.380816
 103 Q     0.6645    0     0.000   22.808994   36.112666    5.329028
 104 Q     0.6645    0     0.000   20.163378   34.714269    5.933740
 105 Q    -1.3290    0     0.000   21.675159   35.318981    6.179404
 106 Q     0.6645    0     0.000   28.837221   15.911494   39.287406
 107 Q     0.6645    0     0.000   30.160029   17.555556   41.460591
 108 Q    -1.3290    0     0.000   29.574214   16.232747   40.704701
 109 Q     0.6645    0     0.000   20.220070   16.875254   31.822988
 110 Q     0.6645    0     0.000   20.711398   14.154049   31.369454
 111 Q    -1.3290    0     0.000   20.824782   15.722521   31.029303
 112 Q     0.6645    0     0.000    2.740103    9.524220   11.262768
 113 Q     0.6645    0     0.000    5.102261   10.998206   12.037555
 114 Q    -1.3290    0     0.000    3.628274   10.544672   12.169836
 115 Q     0.6645    0     0.000   28.100228   36.849660   27.230954
 116 Q     0.6645    0     0.000   27.230954   35.281187   25.114460
 117 Q    -1.3290    0     0.000   28.232508   35.659132   26.248296
 118 Q     0.6645    0     0.000   30.878125   36.188255   18.538213
 119 Q     0.6645    0     0.000   28.138022   36.018180   19.728741
 120 Q    -1.3290    0     0.000   29.366344   36.679584   18.840570
 121 Q     0.6645    0     0.000   23.016864    6.462863    6.406172
 122 Q     0.6645    0     0.000   21.939720    9.108480    7.048678
 123 Q    -1.3290    0     0.000   21.864131    7.577802    6.651836
 124 Q     0.6645    0     0.000   28.723837   13.832795   24.169597
 125 Q     0.6645    0     0.000   26.682933   14.966631   25.908145
 126 Q    -1.3290    0     0.000   27.212056   14.059562   24.717618
 127 Q     0.6645    0     0.000   19.048439   39.419687   15.911494
 128 Q     0.6645    0     0.000   20.125583   41.366105   17.668939
 129 Q    -1.3290    0     0.000   19.747638   39.929913   17.215405
 130 Q     0.6645    0     0.000    9.921062   34.185146   24.963282
 131 Q     0.6645    0     0.000   12.321014   34.865447   26.304988
 132 Q    -1.3290    0     0.000   10.828131   35.035523   25.851454
 133 Q     0.6645    0     0.000   32.295420   24.490851    7.369932
 134 Q     0.6645    0     0.000   33.750509   25.794762    5.272336
 135 Q    -1.3290    0     0.000   33.523742   24.736515    6.443966
 136 Q     0.6645    0     0.000   10.601364   31.237173    3.401507
 137 Q     0.6645    0     0.000   10.110035   32.333214    6.009329
 138 Q    -1.3290    0     0.000   10.072240   31.180481    4.837699
 139 Q     0.6645    0     0.000   33.485947   25.322330   19.445282
 140 Q     0.6645    0     0.000   30.783639   24.226289   19.086234
 141 Q    -1.3290    0     0.000   32.125344   25.076666   18.670494
 142 Q     0.6645    0     0.000   15.722521   33.674920    8.522665
 143 Q     0.6645    0     0.000   14.966631   32.862337   11.036001
 144 Q    -1.3290    0     0.000   15.155604   33.939481    9.921062
 145 Q     0.6645    0     0.000   10.431288   17.820117   23.697166
 146 Q     0.6645    0     0.000    8.295898   16.724076   25.435714
 147 Q    -1.3290    0     0.000    9.391939   16.724076   24.301878
 148 Q     0.6645    0     0.000    7.502213   17.442172   40.213372
 149 Q     0.6645    0     0.000    7.747877   18.783878   37.529961
 150 Q    -1.3290    0     0.000    6.973089   18.027987   38.796078
 151 Q     0.6645    0     0.000    3.911733   16.478412   19.672049
 152 Q     0.6645    0     0.000    5.234541   16.365028   22.279871
 153 Q    -1.3290    0     0.000    4.667624   17.045330   20.994857
 154 Q     0.6645    0     0.000    9.089583   22.147590   15.268987
 155 Q     0.6645    0     0.000   10.015549   24.793207   14.361919
 156 Q    -1.3290    0     0.000   10.091138   23.224734   14.702069
 157 Q     0.6645    0     0.000   12.566679   26.456166   18.916159
 158 Q     0.6645    0     0.000   12.623371   24.226289   17.158713
 159 Q    -1.3290    0     0.000   12.887932   24.982179   18.538213
 160 Q     0.6645    0     0.000    7.256548   26.248296   21.996412
 161 Q     0.6645    0     0.000    7.861261   23.734960   20.957063
 162 Q    -1.3290    0     0.000    7.010884   24.717618   21.731851
 163 Q     0.6645    0     0.000   26.569549   14.966631    1.228322
 164 Q     0.6645    0     0.000   26.399474   11.943069    1.776343
 165 Q    -1.3290    0     0.000   26.002632   13.568234    1.889726
 166 Q     0.6645    0     0.000   22.412152   32.106447   27.930152
 167 Q     0.6645    0     0.000   21.958618   33.448153   30.481283
 168 Q    -1.3290    0     0.000   22.771200   33.089105   29.158474
 169 Q     0.6645    0     0.000   29.895467   20.049994   17.026432
 170 Q     0.6645    0     0.000   32.881235   19.747638   17.593350
 171 Q    -1.3290    0     0.000   31.350557   19.369693   16.969741
 172 Q     0.6645    0     0.000   33.920584   28.875015   25.549097
 173 Q     0.6645    0     0.000   36.490612   27.722282   26.210501
 174 Q    -1.3290    0     0.000   34.903242   27.741180   25.927043
 175 Q     0.6645    0     0.000   16.157158   16.478412   34.544194
 176 Q     0.6645    0     0.000   15.779213   19.161823   33.334769
 177 Q    -1.3290    0     0.000   16.591795   18.027987   34.109557
 178 Q     0.6645    0     0.000   11.716302   15.552446   26.928597
 179 Q     0.6645    0     0.000   14.399713   15.514652   27.495515
 180 Q    -1.3290    0     0.000   12.925727   15.174501   27.797871
 181 Q     0.6645    0     0.000   33.108002    5.839254   18.764981
 182 Q     0.6645    0     0.000   36.150461    6.425069   19.520871
 183 Q    -1.3290    0     0.000   34.676475    6.330583   18.594905
 184 Q     0.6645    0     0.000    9.373042    8.163617    9.694295
 185 Q     0.6645    0     0.000   10.110035    6.538452    7.218754
 186 Q    -1.3290    0     0.000    9.486425    7.766774    8.106925
 187 Q     0.6645    0     0.000    9.637603   18.689391    2.399952
 188 Q     0.6645    0     0.000    9.637603   15.930391    2.532233
 189 Q    -1.3290    0     0.000    9.032891   17.290994    2.154288
 190 Q     0.6645    0     0.000   14.777658   19.709844   38.380338
 191 Q     0.6645    0     0.000   15.420165   22.582227   37.813420
 192 Q    -1.3290    0     0.000   14.475302   21.297214   38.229160
 193 Q     0.6645    0     0.000   31.067098   28.138022   17.555556
 194 Q     0.6645    0     0.000   30.273413   29.007296   14.891042
 195 Q    -1.3290    0     0.000   30.292310   29.045091   16.459515
 196 Q     0.6645    0     0.000   13.133597   17.857912    5.404617
 197 Q     0.6645    0     0.000   15.193398   18.405933    3.495993
 198 Q    -1.3290    0     0.000   14.550891   17.687837    4.762110
 199 Q     0.6645    0     0.000   22.771200    8.938405   15.646932
 200 Q     0.6645    0     0.000   23.092453   11.073795   17.839015
 201 Q    -1.3290    0     0.000   22.355460   10.072240   16.761871
 202 Q     0.6645    0     0.000   27.060878    9.958857   28.686043
 203 Q     0.6645    0     0.000   29.668700    9.184069   29.914365
 204 Q    -1.3290    0     0.000   28.629351    9.505322   28.723837
 205 Q     0.6645    0     0.000   37.756728   25.813659   20.862577
 206 Q     0.6645    0     0.000   36.226050   25.416817   23.338118
 207 Q    -1.3290    0     0.000   36.566201   25.190049   21.807440
 208 Q     0.6645    0     0.000   27.306543   14.305227    5.461309
 209 Q     0.6645    0     0.000   29.971056   14.361919    6.576247
 210 Q    -1.3290    0     0.000   28.402584   14.607583    6.595144
 211 Q     0.6645    0     0.000   11.489535   34.978831    8.976199
 212 Q     0.6645    0     0.000    9.108480   33.523742    9.883268
 213 Q    -1.3290    0     0.000   10.034446   34.355221    8.843918
 214 Q     0.6645    0     0.000   23.451501   29.649803    4.308576
 215 Q     0.6645    0     0.000   23.791652   30.141132    1.455089
 216 Q    -1.3290    0     0.000   23.035762   30.216721    2.834589
 217 Q     0.6645    0     0.000   17.290994   31.104892    5.423514
 218 Q     0.6645    0     0.000   15.684727   33.164694    4.138500
 219 Q    -1.3290    0     0.000   16.799665   32.597776    5.121158
 220 Q     0.6645    0     0.000    1.322808   15.684727   16.157158
 221 Q     0.6645    0     0.000    3.080254   13.492645   15.193398
 222 Q    -1.3290    0     0.000    2.588925   14.683172   16.157158
 223 Q     0.6645    0     0.000   14.928836    6.311685    9.429733
 224 Q     0.6645    0     0.000   14.985528    3.495993    8.749432
 225 Q    -1.3290    0     0.000   15.098912    4.743213    9.694295
 226 Q     0.6645    0     0.000   34.657577   17.139816   35.356776
 227 Q     0.6645    0     0.000   36.263845   19.142926   36.509509
 228 Q    -1.3290    0     0.000   34.959933   18.613802   35.829207
 229 Q     0.6645    0     0.000   33.882790   19.917713   26.966392
 230 Q     0.6645    0     0.000   35.829207   17.687837   27.193159
 231 Q    -1.3290    0     0.000   34.657577   18.576008   26.493960
 232 Q     0.6645    0     0.000   13.020213    4.251884   19.048439
 233 Q     0.6645    0     0.000   16.081569    4.100706   18.594905
 234 Q    -1.3290    0     0.000   14.607583    3.873939   19.294104
 235 Q     0.6645    0     0.000   14.531994   14.154049   37.303194
 236 Q     0.6645    0     0.000   16.251645   12.472192   35.432365
 237 Q    -1.3290    0     0.000   14.891042   13.171391   36.037077
 238 Q     0.6645    0     0.000    8.050233   25.265638   36.679584
 239 Q     0.6645    0     0.000    5.385719   24.604234   35.791413
 240 Q    -1.3290    0     0.000    6.991987   24.831001   35.659132
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 365 Q     0.6645    0     0.000   28.950604   33.240283   33.070207
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 368 Q     0.6645    0     0.000   17.461069   10.355699   27.608899
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 473 Q     0.6645    0     0.000   27.098673   13.568234   35.413468
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 476 Q     0.6645    0     0.000   32.011961   26.777419   37.983495
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 478 Q     0.6645    0     0.000    3.099151   19.350796    1.568473
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 481 Q     0.6645    0     0.000   12.472192    9.448631    7.596699
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 485 Q     0.6645    0     0.000    0.623610   21.807440   22.298768
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 487 Q     0.6645    0     0.000   24.547542    9.297453   11.357254
 488 Q     0.6645    0     0.000   25.303433    6.821911   12.698960
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 490 Q     0.6645    0     0.000   30.141132   32.352111   25.152255
 491 Q     0.6645    0     0.000   31.634015   31.879680   22.733405
 492 Q    -1.3290    0     0.000   31.142687   31.539529   24.188495
 493 Q     0.6645    0     0.000    9.108480   29.460830   13.757206
 494 Q     0.6645    0     0.000   11.905275   29.196269   14.494199
 495 Q    -1.3290    0     0.000   10.431288   28.704940   14.456405
 496 Q     0.6645    0     0.000   30.953714   16.667385   11.640713
 497 Q     0.6645    0     0.000   32.295420   17.309891   14.248535
 498 Q    -1.3290    0     0.000   32.030858   16.535104   12.850138
 499 Q     0.6645    0     0.000   28.421481   24.434159    5.196747
 500 Q     0.6645    0     0.000   26.626241   23.621577    7.351035
 501 Q    -1.3290    0     0.000   27.741180   23.357015    6.160507
 502 Q     0.6645    0     0.000   16.289439    6.670733   29.914365
 503 Q     0.6645    0     0.000   15.892597    6.179404   27.023084
 504 Q    -1.3290    0     0.000   15.722521    6.935295   28.383687
 505 Q     0.6645    0     0.000   31.445043   13.473747   28.138022
 506 Q     0.6645    0     0.000   32.106447   16.402823   29.063988
 507 Q    -1.3290    0     0.000   31.841885   14.777658   29.139577
 508 Q     0.6645    0     0.000   25.435714   35.337879   34.808755
 509 Q     0.6645    0     0.000   22.922378   36.358331   36.150461
 510 Q    -1.3290    0     0.000   24.396364   36.415023   35.526851
 511 Q     0.6645    0     0.000   34.204043   32.692262   11.470638
 512 Q     0.6645    0     0.000   34.147351   34.355221   13.795001
 513 Q    -1.3290    0     0.000   33.618228   33.183591   12.869035
 514 Q     0.6645    0     0.000    5.952637   27.193159    9.108480
 515 Q     0.6645    0     0.000    5.763665   26.437269   12.056453
 516 Q    -1.3290    0     0.000    6.198302   26.286091   10.469083
 517 Q     0.6645    0     0.000   35.621338   33.920584   19.690946
 518 Q     0.6645    0     0.000   34.109557   32.011961   18.141371
 519 Q    -1.3290    0     0.000   34.544194   32.767851   19.483076
 520 Q     0.6645    0     0.000    0.699199   20.957063   26.588447
 521 Q     0.6645    0     0.000    3.061356   21.845234   27.873460
 522 Q    -1.3290    0     0.000    1.492884   21.618467   27.722282
 523 Q     0.6645    0     0.000   17.158713   34.222940   39.306304
 524 Q     0.6645    0     0.000   15.004426   35.375673   37.662242
 525 Q    -1.3290    0     0.000   16.213850   34.317427   38.002393
 526 Q     0.6645    0     0.000   31.142687    8.050233   25.794762
 527 Q     0.6645    0     0.000   32.919029    9.599809   24.207392
 528 Q    -1.3290    0     0.000   32.200933    8.239206   24.642029
 529 Q     0.6645    0     0.000   19.237412   22.657816   35.904797
 530 Q     0.6645    0     0.000   20.503529   24.471953   37.813420
 531 Q    -1.3290    0     0.000   19.520871   23.300323   37.340988
 532 Q     0.6645    0     0.000   29.838776   31.520632    7.785672
 533 Q     0.6645    0     0.000   30.972611   29.082885    8.484870
 534 Q    -1.3290    0     0.000   30.764741   30.330104    7.577802
 535 Q     0.6645    0     0.000    7.596699   10.639158   18.576008
 536 Q     0.6645    0     0.000    7.029781    8.333692   20.012200
 537 Q    -1.3290    0     0.000    6.991987    9.221864   18.727186
 538 Q     0.6645    0     0.000   20.843679   28.421481   39.438584
 539 Q     0.6645    0     0.000   23.281426   28.308097   37.794523
 540 Q    -1.3290    0     0.000   22.260974   27.892358   38.966153
 541 Q     0.6645    0     0.000   13.795001   25.416817   31.596221
 542 Q     0.6645    0     0.000   12.982419   23.149145   29.952159
 543 Q    -1.3290    0     0.000   13.927282   24.301878   30.481283
 544 Q     0.6645    0     0.000    0.264562   25.397919   24.585337
 545 Q     0.6645    0     0.000    2.513336   24.812104   22.525536
 546 Q    -1.3290    0     0.000    1.039349   25.208947   23.111351
 547 Q     0.6645    0     0.000    7.540007   12.963521   14.531994
 548 Q     0.6645    0     0.000    8.106925   13.965076   12.037555
 549 Q    -1.3290    0     0.000    8.144720   12.869035   13.152494
 550 Q     0.6645    0     0.000   29.404139   31.388351   41.233824
 551 Q     0.6645    0     0.000   28.459276   29.460830   39.268509
 552 Q    -1.3290    0     0.000   28.326995   30.519077   40.402345
 553 Q     0.6645    0     0.000    7.010884   22.412152   27.325440
 554 Q     0.6645    0     0.000    7.540007   25.019974   28.138022
 555 Q    -1.3290    0     0.000    6.651836   23.734960   28.100228
 556 Q     0.6645    0     0.000   30.481283    6.632939   21.259419
 557 Q     0.6645    0     0.000   28.837221    4.932185   19.501974
 558 Q    -1.3290    0     0.000   29.895467    6.028226   19.823227
 559 Q     0.6645    0     0.000    9.089583   14.418610   21.108241
 560 Q     0.6645    0     0.000   11.054898   12.793446   19.483076
 561 Q    -1.3290    0     0.000    9.599809   13.417056   19.898816
 562 Q     0.6645    0     0.000   20.163378    3.798350   15.646932
 563 Q     0.6645    0     0.000   21.580672    4.081808   18.368138
 564 Q    -1.3290    0     0.000   20.465734    3.609377   17.309891
 565 Q     0.6645    0     0.000    8.144720   32.748954   20.673604
 566 Q     0.6645    0     0.000    9.921062   34.733166   19.936611
 567 Q    -1.3290    0     0.000    8.503768   34.241838   20.409042
 568 Q     0.6645    0     0.000   17.461069    9.996651   38.569310
 569 Q     0.6645    0     0.000   17.139816    7.086473   38.777180
 570 Q    -1.3290    0     0.000   17.177611    8.598254   39.268509
 571 Q     0.6645    0     0.000   33.108002   25.397919   34.279632
 572 Q     0.6645    0     0.000   32.956824   28.251406   33.429255
 573 Q    -1.3290    0     0.000   33.504844   26.966392   34.317427
 574 Q     0.6645    0     0.000   15.590241   10.544672   13.152494
 575 Q     0.6645    0     0.000   15.665830   11.602918   10.355699
 576 Q    -1.3290    0     0.000   15.722521   11.678508   11.980864
 577 Q     0.6645    0     0.000   15.911494   35.583543   28.988399
 578 Q     0.6645    0     0.000   16.667385   35.186701   26.191604
 579 Q    -1.3290    0     0.000   16.024878   34.752064   27.608899
 580 Q     0.6645    0     0.000    4.232987   24.490851   15.628035
 581 Q     0.6645    0     0.000    6.066021   26.267193   16.894152
 582 Q    -1.3290    0     0.000    4.951082   25.927043   15.835905
 583 Q     0.6645    0     0.000   23.772755   25.341227   -0.377945
 584 Q     0.6645    0     0.000   23.413707   23.640474    2.173185
 585 Q    -1.3290    0     0.000   24.112905   24.188495    0.812582
 586 Q     0.6645    0     0.000   18.349241   34.808755   35.016625
 587 Q     0.6645    0     0.000   18.368138   36.093769   32.503290
 588 Q    -1.3290    0     0.000   18.953953   35.186701   33.618228
 589 Q     0.6645    0     0.000    8.976199   28.893913   28.875015
 590 Q     0.6645    0     0.000   10.752542   27.608899   26.739625
 591 Q    -1.3290    0     0.000    9.316350   28.119125   27.419926
 592 Q     0.6645    0     0.000   25.738070   10.336802   36.830762
 593 Q     0.6645    0     0.000   28.194714    9.259658   36.622892
 594 Q    -1.3290    0     0.000   27.041981   10.204521   36.131564
 595 Q     0.6645    0     0.000   11.924172   12.850138   33.561536
 596 Q     0.6645    0     0.000   10.922617   12.982419   31.048200
 597 Q    -1.3290    0     0.000   10.809233   12.963521   32.578879
 598 Q     0.6645    0     0.000   27.438823   20.503529   38.455927
 599 Q     0.6645    0     0.000   25.303433   21.939720   39.703146
 600 Q    -1.3290    0     0.000   25.945940   21.051549   38.626002
 601 Q     0.6645    0     0.000   31.860783   20.994857   42.726708
 602 Q     0.6645    0     0.000   32.748954   21.183830   39.986605
 603 Q    -1.3290    0     0.000   31.690707   21.240522   41.139338
 604 Q     0.6645    0     0.000   36.963043   23.073556   13.795001
 605 Q     0.6645    0     0.000   39.003947   24.906590   14.683172
 606 Q    -1.3290    0     0.000   38.474824   23.527090   14.154049
 607 Q     0.6645    0     0.000   10.525775   31.123789   36.282742
 608 Q     0.6645    0     0.000    9.769884   30.367899   33.788303
 609 Q    -1.3290    0     0.000   10.525775   31.237173   34.770961
 610 Q     0.6645    0     0.000   11.092692    7.483315   22.072001
 611 Q     0.6645    0     0.000    9.259658    6.273891   24.112905
 612 Q    -1.3290    0     0.000    9.902165    6.538452   22.638919
 613 Q     0.6645    0     0.000   26.682933    4.062911   26.853008
 614 Q     0.6645    0     0.000   25.360125    6.614041   27.079775
 615 Q    -1.3290    0     0.000   25.435714    5.007774   27.174262
 616 Q     0.6645    0     0.000   24.490851   11.073795   25.964837
 617 Q     0.6645    0     0.000   22.128693   10.393494   27.571104
 618 Q    -1.3290    0     0.000   23.659371   10.506877   27.249851
 619 Q     0.6645    0     0.000   11.621816   24.831001   38.663797
 620 Q     0.6645    0     0.000    9.750987   25.227844   40.836982
 621 Q    -1.3290    0     0.000   10.317905   25.397919   39.344098
 622 Q     0.6645    0     0.000   27.760077   34.978831   10.147829
 623 Q     0.6645    0     0.000   25.643584   34.997728    8.371487
 624 Q    -1.3290    0     0.000   27.155365   34.997728    8.711637
 625 Q     0.6645    0     0.000   12.850138   22.147590    3.722760
 626 Q     0.6645    0     0.000   12.623371   21.750748    0.944863
 627 Q    -1.3290    0     0.000   12.150939   21.637364    2.399952
 628 Q     0.6645    0     0.000   28.138022   11.659610   15.684727
 629 Q     0.6645    0     0.000   27.571104   10.072240   18.216960
 630 Q    -1.3290    0     0.000   27.760077   11.357254   17.234302
 631 Q     0.6645    0     0.000   17.479967   28.950604   29.668700
 632 Q     0.6645    0     0.000   16.346131   31.104892   28.232508
 633 Q    -1.3290    0     0.000   16.799665   29.612009   28.402584

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.141358839279     0.00000000     0.00000000
 H      1   2   0     1.040240356841   113.52474551     0.00000000
 C      1   2   3     1.554766863552   107.82812599   247.62256432
 H      4   1   2     1.102497165529   106.18169458   155.96782989
 H      4   1   2     1.089632965727   108.12402673   279.76001315
 C      4   1   2     1.572545706808   109.48164426    37.55777089
 H      7   4   1     1.116333283567   103.86581653    81.41936473
 H      7   4   1     1.047568613505   113.94909184   326.00137865
 C      7   4   1     1.525712948100   114.95078182   192.39076456
 H     10   7   4     1.128228700220   107.62844939    30.39530249
 H     10   7   4     1.057071426158   104.91468433   279.24118748
 O     10   7   4     1.496963593412   108.55281550   159.48839863
 H     13  10   7     0.952365476065   109.43205910   181.15787539
 O      1   2   3     1.458766602305   107.21632463   128.27701166
 H     15   1   2     1.002447006081   105.93990899   276.45284939
 O     14  13  10     3.410762378120   134.02076139   313.67542879
 H     17  14  13     0.947997890293    52.73786398   292.62010070
 H     17  14  13     0.953624664111    61.71826867   104.55495295
 O     16  15   1     3.149571399413    89.65701577   198.72378091
 H     20  16  15     0.976114747353   109.94671298   279.60063588
 H     20  16  15     0.971648084442    20.04472181   229.63355223
 O     11  10   7     2.500679907545   149.16761565   272.08629836
 H     23  11  10     0.960052081921   151.77888151    84.09290627
 H     23  11  10     0.929623579735    88.03527924   302.49570526
 O     22  20  16     1.999724981091   134.57914319   245.26686854
 H     26  22  20     0.963379468330   128.92419240    66.22703337
 H     26  22  20     0.962340895941   115.51045948   219.10475380
 O     19  17  14     2.418470591097   152.08724256    46.71200712
 H     29  19  17     0.997196068985    82.02500477   106.00933919
 H     29  19  17     0.921411959983    99.78183601     1.95618367
 O      5   4   1     2.499299901973   137.35104872   160.92870837
 H     32   5   4     0.997496867163    61.37905117   116.17095458
 H     32   5   4     0.945568612000    57.23740414   340.06827140
 O     30  29  19     2.296627962906   133.60833803    76.58556929
 H     35  30  29     0.966488489326    89.81931002   330.55568490
 H     35  30  29     0.973909646733    94.96292258    85.51777776
 O     21  20  16     1.628496238866   168.41219062   330.61867432
 H     38  21  20     1.000299955013    90.36579849    70.98327572
 H     38  21  20     0.992370898404   119.15060499   323.28923045
 O     31  29  19     3.077888886883   108.87158037    43.77327116
 H     41  31  29     0.994535067255   145.23957518   224.22237105
 H     41  31  29     0.949262871917    60.25470897   290.19211952
 O     20  16  15     3.047523584814    89.15770009    70.52738370
 H     44  20  16     0.930537479095   123.45634618    43.63706220
 H     44  20  16     0.942867965306    40.89325996   320.78663382
 O     17  14  13     2.888615585363   147.04057263    40.40393121
 H     47  17  14     0.950894315894    29.81890331   165.19857074
 H     47  17  14     0.935735005223   121.28389851    97.66095222
 O     27  26  22     2.190935873092   165.05440534   193.54760754
 H     50  27  26     0.962600644089    64.99701266    14.96472183
 H     50  27  26     0.940850678907   124.41377690    98.84887205
 O      9   7   4     3.339116649655   158.13391210   319.08106672
 H     53   9   7     0.992068546019    49.11866444   135.50748800
 H     53   9   7     0.978723658649    75.15493783     9.71492714
 O     30  29  19     2.569552490221   130.25602802   245.06962613
 H     56  30  29     0.979387563736    92.54165848   186.63818460
 H     56  30  29     0.979489663039    59.19563057    78.63478565
 O     24  23  11     1.798137925744   156.01150343   107.06332471
 H     59  24  23     0.960572745814    92.94363570   167.69885788
 H     59  24  23     0.933166651783   106.59378876   281.72828834
 O     33  32   5     2.025092590476   160.39338834    92.60512383
 H     62  33  32     0.973139250056   122.32247673   165.90729053
 H     62  33  32     0.983259884263   128.34770937    41.99308635
 O      3   1   2     2.599442247868   137.02756135   174.72130929
 H     65   3   1     0.957183368013    63.57726767   222.86651146
 H     65   3   1     0.957653381971    81.10537144   103.56898761
 O     39  38  21     2.363323930400   154.25110462   359.92243781
 H     68  39  38     0.942655822663   116.11727196   198.39192898
 H     68  39  38     0.955928867647   115.16055219   323.84202757
 O     23  11  10     2.733880026629    84.03130517   195.10000870
 H     71  23  11     0.990908673895    13.75803908    49.75344847
 H     71  23  11     0.921357693841   113.57687406     7.54244613
 O     48  47  17     2.063080221417   134.36814720   161.64170866
 H     74  48  47     0.982344135219    71.06619313   205.55328856
 H     74  48  47     0.972111104761   119.46138252   303.57865576
 O     13  10   7     2.718694539664   117.90677749    12.73447154
 H     77  13  10     0.958436226360   100.26638697   321.04478595
 H     77  13  10     1.000949549178    14.25383870   186.69178762
 O     54  53   9     1.769378421932   171.80035708   224.95705191
 H     80  54  53     1.006628034579    99.94820418    15.38612639
 H     80  54  53     1.005733563127   155.73418771   184.58291163
 O     31  29  19     1.901841213141   171.42712115   209.36113548
 H     83  31  29     0.932362590412    94.78125754   288.36434947
 H     83  31  29     1.016808733243   107.65205546    30.10997511
 O     18  17  14     1.858628526629   155.00057718   154.42198175
 H     86  18  17     0.988180145520   104.08591549   169.42133494
 H     86  18  17     0.971287804927   103.17935145    55.92668291
 O     20  16  15     3.002349080304   100.79322197   145.64148331
 H     89  20  16     0.968813707583    11.47265827   186.95208188
 H     89  20  16     0.939467934525    97.43313929   316.58512984
 O     40  38  21     2.924397373819   116.08809189   331.33213093
 H     92  40  38     0.977445650663    72.54936963    57.35689782
 H     92  40  38     1.012472221841    38.76970258   206.59223400
 O     25  23  11     1.785945127936   169.71898431   164.39537002
 H     95  25  23     0.928331837222   102.58333872    26.10200413
 H     95  25  23     0.999399819892   156.05033605   241.84863121
 O     28  26  22     1.688164683910   162.53534403   262.81162969
 H     98  28  26     0.945780101292   120.48116519   129.33056516
 H     98  28  26     0.957548954362   131.72634820   344.44906833
 Q     45  44  20     3.776215036250   116.80104258   196.14182727
 Q    101  45  44     1.596684063927   115.31869964    22.50417055
 Q    102 101  45     0.866775634175    24.33537956   241.49299450
 Q     38  21  20     5.962281442535    82.24846495   193.78865041
 Q    104  38  21     1.615549442140    24.09924007   148.05951606
 Q    104  38  21     0.859592926914    13.43890546   210.07519286
 Q     76  74  48     4.281518422242   121.82512829   233.65810607
 Q    107  76  74     1.602934808406    85.53571039   261.46234403
 Q    107  76  74     0.862264460592   103.36861748   248.85063463
 Q     87  86  18     2.502378868197   161.83029552   316.71345981
 Q    110  87  86     1.482835122325    74.21487926   225.29077090
 Q    110  87  86     0.806783738061    51.55370285   207.82454127
 Q    100  98  28     7.194581294280   114.13776664   228.02099449
 Q    113 100  98     1.529378958924    10.19828588   176.21061768
 Q    114 113 100     0.819084855189    25.19665194   100.16293564
 Q     37  35  30     3.106589770150   130.25316389   158.06850273
 Q    116  37  35     1.467957765060    57.02457371   119.57697262
 Q    116  37  35     0.819878039711    49.24688897    87.13378386
 Q    117 116  37     4.008204086620   116.34807280   221.02344756
 Q    119 117 116     1.583508762211    37.51978469   227.66614100
 Q    119 117 116     0.856270985144    54.84857677   251.37136731
 Q     52  50  27     4.999079915344   103.46011355   162.74779036
 Q    122  52  50     1.549354704385    16.07781490   347.67335270
 Q    123 122  52     0.837735041645    24.33802340    91.74094141
 Q     63  62  33     2.351531415908   133.46520805   281.10325525
 Q    125  63  62     1.540389561118    83.43716170   131.10974045
 Q    126 125  63     0.840059521701    25.28962927    55.55091892
 Q     61  59  24     5.321898157613   119.61827362   140.78945453
 Q    128  61  59     1.500233315188   109.33759403   345.32246268
 Q    129 128  61     0.821705543367    24.69593817   332.41285490
 Q     73  71  23     6.272184627385   105.55710375   220.69011331
 Q    131  73  71     1.498866238195    47.70743375   281.36713575
 Q    131  73  71     0.808579000469    71.92392594   281.50691568
 Q    101  45  44     3.746598457268    63.05107621   285.12497712
 Q    134 101  45     1.516937704720   147.11375581   171.83047413
 Q    134 101  45     0.824317899842   125.61776005   190.60345065
 Q     94  92  40     3.753318531646   132.36658076   121.69442858
 Q    137  94  92     1.519341962825    91.96564788   200.11014333
 Q    137  94  92     0.810493676718    75.80262494   179.20440110
 Q    102 101  45     2.149325475585   152.38314357    84.91721495
 Q    140 102 101     1.554799022382    73.15123521   322.29012462
 Q    140 102 101     0.838689453850    57.77639389   300.64816961
 Q    105 104  38     2.775229720221   157.27290302    86.40884669
 Q    143 105 104     1.453891330189   138.00207980   300.28975704
 Q    143 105 104     0.810678727980   136.86521905   341.63613935
 Q     53   9   7     1.951127878946   118.58899918   184.68672758
 Q    146  53   9     1.568343074713   158.30096825   132.87108942
 Q    147 146  53     0.834505841801    22.70113109   164.65822473
 Q    147 146  53     7.840484678896   127.28255431   294.20783612
 Q    149 147 146     1.592921843657    29.32171021    55.90472784
 Q    149 147 146     0.858487041253    33.24074684   102.66287860
 Q    148 147 146     3.798605007105    86.16531893   251.42248964
 Q    152 148 147     1.548547706724    23.28513437   349.63611673
 Q    153 152 148     0.825832912883    23.80982847    72.91759468
 Q     99  98  28     2.281140065844   161.13788444   214.36098236
 Q    155  99  98     1.559006093638    87.15685051   144.96047946
 Q    155  99  98     0.834146270147    67.31644103   134.07895109
 Q     69  68  39     2.176258256733   154.98305728    25.36279313
 Q    158  69  68     1.502730847491    75.28138517    53.95067944
 Q    158  69  68     0.822982381342    74.35154722    80.89794087
 Q    158  69  68     3.250399975388   173.67853207   171.04787206
 Q    161 158 160     1.474381226142    69.86855373   353.19030617
 Q    162 161 158     0.800624756050    25.98448983   179.58191217
 Q     52  50  27     4.331881808175   149.68602984    82.93726419
 Q    164  52  50     1.628557644052    84.19284720    95.83603036
 Q    164  52  50     0.871837140755    61.86333483    93.69528558
 Q     71  23  11     2.271475291523   129.24925277   108.11818067
 Q    167  71  23     1.544085489861   158.65645950   209.29238233
 Q    168 167  71     0.843208159353    24.67518300   191.60850644
 Q     32   5   4     2.011317975856   108.18713508   181.28966888
 Q    170  32   5     1.616168308067   122.59281141   199.82853131
 Q    170  32   5     0.850529246999   143.03821731   214.53266770
 Q     96  95  25     2.477195995476   131.45009467   170.18041190
 Q    173  96  95     1.531078051570   135.54738568    43.37228389
 Q    173  96  95     0.818779579618   112.55540879    33.99797865
 Q    110  87  86     2.596189515424   170.03301177   273.26682322
 Q    176 110 112     1.570350279396    78.82978698   219.43487768
 Q    177 176 110     0.844393273303    25.13848442   310.43471996
 Q    148 147 146     1.956885280235    85.76483096    91.91185276
 Q    179 148 147     1.451482001266   140.00438745   203.47582595
 Q    179 148 147     0.813142054010   167.02520193   198.56360724
 Q    125  63  62     5.608466813667    98.83318546   283.61849735
 Q    182 125  63     1.687661103421    97.77144445   129.66285540
 Q    182 125  63     0.874414089548   102.76045467   109.28767069
 Q    114 113 115     2.982482187709   104.55878577   158.09595724
 Q    185 114 113     1.614868415692   142.00948791    34.70092358
 Q    186 185 114     0.867352292901    21.47749947    45.80228018
 Q     92  40  38     4.281366604251   132.96181802   162.31402814
 Q    188  92  40     1.461677118929   130.85335676   250.89942213
 Q    189 188  92     0.812896057316    26.29974060   175.10828606
 Q    178 177 176     2.611761857444    89.47519044   270.80931679
 Q    191 178 177     1.586190404712    94.82419828   311.69846618
 Q    191 178 177     0.858836422143   108.73345930   331.48962916
 Q    142 140 102     1.812760326132   106.60612299   254.77761242
 Q    194 142 140     1.541460346555   130.43392758   128.03952198
 Q    195 194 142     0.830301150186    24.42842340   154.01684596
 Q    188  92  40     2.478749684821    53.38317496   260.73497828
 Q    197 188  92     1.514034345713    94.32467149   291.77242830
 Q    197 188  92     0.828371897157   115.57793616   277.65220071
 Q     66  65   3     3.980288934236   116.27581213   245.31409207
 Q    200  66  65     1.628312009413    60.64486075    62.00029981
 Q    200  66  65     0.869770084563    60.27992204    85.80858185
 Q    127 126 125     3.020811149344    83.12425675    96.18776062
 Q    203 127 126     1.579556899893   116.70477213   257.97982248
 Q    204 203 127     0.853404944912    23.28573147   309.88027841
 Q    140 102 101     2.395349661323   110.87349734   122.84321334
 Q    206 140 102     1.554445238662    75.96957472   210.00179578
 Q    207 206 140     0.838391316749    24.94069726    34.95415456
 Q    166 164  52     2.049463344390    95.32745101   283.97335886
 Q    209 166 164     1.528757665557   132.07940808   289.05883233
 Q    210 209 166     0.840178552452    25.37611289   170.07635431
 Q    145 143 105     2.077522563054    99.88053852   137.20078957
 Q    212 145 143     1.552707313050   123.51001673   119.30954816
 Q    212 145 143     0.840654506917   140.48319413    95.74802301
 Q    106 104 105     3.296012742694    95.07243050    85.56584233
 Q    215 106 104     1.542757271900   100.01267875   314.82956375
 Q    216 215 106     0.833366666000    25.13925607   313.18214129
 Q    143 105 104     2.286503881475    57.07260980   192.01400576
 Q    218 143 105     1.540454478393    72.26895500   274.04882786
 Q    219 218 143     0.841724420461    24.26349348    49.47782093
 Q    152 148 147     2.347956558372   164.26185387   212.44028157
 Q    221 152 148     1.571814238388    92.51119494    16.84824502
 Q    222 221 152     0.851234397801    22.88126366   359.29698017
 Q    186 185 114     2.808166661721    84.49547112   177.20120667
 Q    224 186 185     1.533166657608    87.79166831   135.46971194
 Q    225 224 186     0.830180703221    24.12867415   232.71974303
 Q     76  74  48     2.471052407376   171.30028071   341.37497409
 Q    227  76  74     1.489362279635    77.96937229   134.15684544
 Q    228 227  76     0.827103379270    26.45104617    13.27215543
 Q     47  17  14     1.892564397848   103.89351640   280.46516138
 Q    230  47  17     1.570891466652   147.74783201   241.03355100
 Q    230  47  17     0.857146428564   170.46640755   215.17696249
 Q    226 225 224     5.077410757463   122.05934064   150.33245567
 Q    233 226 225     1.639634105525    69.25225829    99.62398340
 Q    234 233 226     0.871607709925    20.01539509   208.26242768
 Q    176 110 112     2.093824252415   140.75214941    48.43680958
 Q    236 176 110     1.612544573027    70.38763567   327.61583769
 Q    236 176 110     0.869137503506    73.98724879   304.74566972
 Q    150 149 147     3.463091104779   124.12976089   177.96360182
 Q    239 150 149     1.526925014531    76.72088083   253.72789165
 Q    239 150 149     0.811233628494    76.92614639   228.18389675
 Q    125  63  62     2.228205556047   120.21681257    15.19395525
 Q    242 125  63     1.526138918972    75.20969596   292.37576296
 Q    242 125  63     0.833486652563    61.54455690   268.63406557
 Q    202 200  66     1.965934892106    88.39810697    20.05916200
 Q    245 202 200     1.571591549990   135.57964452    93.77659562
 Q    245 202 200     0.842496290793   158.81902044    92.98904330
 Q    171 170  32     3.475586281478   174.82091643   176.44610737
 Q    248 171 172     1.565694733976    87.01789154   321.74507934
 Q    248 171 172     0.857962703152    95.92859967   345.75961823
 Q    234 233 226     3.409824042381   101.97060356   188.54823348
 Q    251 234 233     1.569108026874    27.83319196   339.89840682
 Q    251 234 233     0.850529246999    50.65410129   335.37010659
 Q    221 152 148     4.088324840323   128.80075806   283.31167654
 Q    254 221 152     1.559679454247   121.31365832    14.54314300
 Q    255 254 221     0.808702664766    23.35185091   312.75176785
 Q     35  30  29     1.736375535419   125.76459178   211.88548684
 Q    257  35  30     1.552481883952   149.39603277   184.99029394
 Q    258 257  35     0.841011296000    23.83493496   180.74740497
 Q    249 248 171     2.447570223712   103.48928088   266.56727505
 Q    260 249 248     1.512514462741    93.12481575   333.54552803
 Q    261 260 249     0.810493676718    24.62440420   181.62018797
 Q    155  99  98     2.467407546394    82.96863468   305.11213187
 Q    263 155  99     1.512183851256    83.84424212   286.69571819
 Q    263 155  99     0.824499848393    88.55504419   310.74660015
 Q    211 210 209     2.103639702991   127.99011165   120.23825578
 Q    266 211 210     1.675619288502   143.15938658   182.56527874
 Q    266 211 210     0.870000000000   137.99631358   213.74154966
 Q     71  23  11     3.632079294289   126.64661941   230.77449309
 Q    269  71  23     1.543567296881   160.93367624   246.42788648
 Q    270 269  71     0.838689453850    24.74557969   327.80789280
 Q    263 155  99     1.952306328423    64.59392464   190.09613877
 Q    272 263 155     1.414708450530    87.92092213   269.15682975
 Q    272 263 155     0.794040301244    86.06065559   298.28579579
 Q    213 212 145     2.209909500409   146.96120412    77.14525206
 Q    275 213 212     1.524663897389    70.83912634   190.47531973
 Q    275 213 212     0.842555636145    51.51590836   210.11311779
 Q    233 226 225     2.389414154139    75.30635109   250.97587533
 Q    278 233 226     1.520657752422    70.49466245    87.63003788
 Q    278 233 226     0.833606621855    52.88516286    64.98905524
 Q    193 191 178     1.997848843131    90.97510946    67.98026548
 Q    281 193 191     1.592984620139   141.95681004   144.24060352
 Q    282 281 193     0.848587060943    21.74449496   230.52566379
 Q     44  20  16     2.072800038595    59.13585214   173.79350465
 Q    284  44  20     1.670000000000   118.09167950   214.32275898
 Q    284  44  20     0.879659024850   137.72280264   208.28055030
 Q    100  98  28     2.350000000000   154.65816200   306.44661016
 Q    287 100  98     1.558364527317    67.17526656   225.42701489
 Q    287 100  98     0.837914076741    55.96158273   201.32496089
 Q    182 125  63     4.206673269937    80.81592878   285.13209405
 Q    290 182 125     1.589811309558   125.16882890   332.31855503
 Q    290 182 125     0.843919427434   115.22932352   356.05593003
 Q    253 251 234     3.946492113257   113.43963396   162.38435945
 Q    293 253 251     1.518551941818    81.62965600   110.32358988
 Q    294 293 253     0.834865258590    26.41738177   152.18190391
 Q    198 197 188     3.021175268004   164.45773652    52.42059577
 Q    296 198 197     1.565183695289    59.08276501    96.01134997
 Q    296 198 197     0.849117188614    43.09047212   119.61921506
 Q    237 236 176     3.648616176032   145.52420232   177.63506146
 Q    299 237 236     1.586379525839    97.24350401   205.29912464
 Q    300 299 237     0.858894638474    24.09655714   316.91046135
 Q    181 179 180     1.858036598133    98.79469289    99.37605584
 Q    302 181 179     1.543599689039   159.04078282    40.41653112
 Q    303 302 181     0.846758525201    24.36971061   251.38963089
 Q    145 143 105     2.258893534454   125.26189362     7.88565735
 Q    305 145 143     1.576863976378   110.19244023    23.41816403
 Q    305 145 143     0.851880273278   128.80848202    38.62883809
 Q    130 129 128     2.052656814960   103.14575932    99.37559485
 Q    308 130 129     1.540584304736   120.75933032   291.88435819
 Q    309 308 130     0.834925146345    23.54344216   134.03964597
 Q    166 164  52     1.993539565697   101.46266727    28.56166355
 Q    311 166 164     1.562209973083   133.43506799   353.36242147
 Q    311 166 164     0.840535543567   156.16242312   345.81758888
 Q    107  76  74     3.635849281805   133.64435163    38.38778730
 Q    314 107  76     1.557497993578   130.42403223   126.42055165
 Q    314 107  76     0.855219270129   123.18415577    94.83960817
 Q    305 145 143     3.405260636133    93.83817054   167.59659509
 Q    317 305 145     1.493184516394    83.39340840   150.04204199
 Q    317 305 145     0.802309167341    84.46539349   122.54716251
 Q    202 200  66     2.501879293651    99.43183929   106.10530752
 Q    320 202 200     1.461300790392    91.46546559   354.69112952
 Q    320 202 200     0.819451035755   118.83585994   356.29721370
 Q    127 126 125     2.316311723409   139.75327884   163.04081140
 Q    323 127 126     1.570891466652   150.73296288   305.18350593
 Q    323 127 126     0.856329375883   152.00311927   356.71560904
 Q     65   3   1     1.727686314121   147.17876069   335.22002924
 Q    326  65   3     1.645417880054   160.51152745   244.89562536
 Q    326  65   3     0.873727646352   176.31127137    95.44234610
 Q    276 275 213     2.870836115141   157.56932321   275.34260957
 Q    329 276 275     1.568725597420    57.74641728    96.25151453
 Q    330 329 276     0.844866853415    21.85603208     1.48782529
 Q    255 254 221     2.210294098078   146.24201302    68.53309931
 Q    332 255 254     1.559006093638    69.59345664   200.75743469
 Q    333 332 255     0.850235261560    24.18262056   291.79220470
 Q    236 176 110     2.257365721366   120.51556393   138.28417890
 Q    335 236 176     1.608104474218    65.98767238   286.11945880
 Q    336 335 236     0.854341851954    23.17599397    38.53046342
 Q     61  59  24     2.375078946056   117.40695224    81.58683969
 Q    338  61  59     1.478986139218   114.02236659   319.26743864
 Q    339 338  61     0.822496200599    26.83083941   181.32775772
 Q     85  83  31     3.190156735961   134.10276776   312.19331153
 Q    341  85  83     1.556952150838   108.00287317   146.13771674
 Q    342 341  85     0.844274836768    24.72397327   183.52110658
 Q    182 125  63     4.071424812028   107.71941786   341.44680749
 Q    344 182 125     1.531992167082    66.55962379   285.30474329
 Q    345 344 182     0.828794305000    25.02612397   154.54391348
 Q     44  20  16     2.098999761791   137.40886699   208.41644347
 Q    347  44  20     1.517201370946   140.12473867   164.91685980
 Q    347  44  20     0.835822947759   164.78538590   181.29085881
 Q    136 134 101     2.206014505845    90.73415429    78.70301227
 Q    350 136 134     1.511853167474   101.63982949    39.78405548
 Q    350 136 134     0.846522297403   126.11560368    53.12069458
 Q    344 182 125     3.004330208216    84.90727301    62.44818868
 Q    353 344 182     1.612761606686   139.84771592   339.43536062
 Q    354 353 344     0.854517407664    23.47189870   340.55079878
 Q    173  96  95     2.518054804805   128.14210138   158.65809983
 Q    356 173  96     1.540162329107    65.81245341   118.80951306
 Q    356 173  96     0.829759001156    73.56049690   142.30440222
 Q     84  83  31     3.347640960438   143.89344829   143.89940506
 Q    359  84  83     1.496295425376    52.87712088    98.93858584
 Q    360 359  84     0.820792300159    26.39647391   298.69837487
 Q    161 158 160     2.113030998353    99.70407871   155.23231287
 Q    362 161 158     1.551966494484    73.37763034    15.68335609
 Q    363 362 161     0.817618492942    23.68869406    60.35536500
 Q     37  35  30     2.194219679066   100.56457360    93.46716313
 Q    365  37  35     1.585370619130   115.76492996    30.56963720
 Q    366 365  37     0.863539228987    23.70721517   233.34163088
 Q     77  13  10     2.013554071785   111.80274954   102.06228401
 Q    368  77  13     1.706634114273   131.52165156   181.51983300
 Q    368  77  13     0.907138357694   134.69994867   208.62269347
 Q    187 186 185     2.799482094960   138.72602012   173.08193806
 Q    371 187 186     1.598593131475   145.71176523    95.24710655
 Q    371 187 186     0.869310071263   156.35435923   140.53046847
 Q     61  59  24     2.983605201765   106.69421177   212.52078417
 Q    374  61  59     1.561473662922   116.24528557   157.18774504
 Q    374  61  59     0.849117188614   100.61316219   175.49062231
 Q    189 188  92     2.329506385482   158.52945091   290.68365737
 Q    377 189 188     1.566045976337    71.58218444    68.80713363
 Q    377 189 188     0.845103543952    47.65442940    72.95315101
 Q    227  76  74     2.631444470248   146.69382357   336.67097083
 Q    380 227  76     1.534307661455    60.76108541    12.15849443
 Q    380 227  76     0.830782763423    44.04868493   350.55273828
 Q    117 116  37     2.262609113391   141.82074259   130.79190646
 Q    383 117 116     1.541103500742    89.93098703   168.82293533
 Q    383 117 116     0.818596359630    65.98790386   161.01452183
 Q     68  39  38     1.868395033177    92.97536672    80.53920805
 Q    386  68  39     1.689052989104   137.77987741   343.24406248
 Q    387 386  68     0.894930164873    20.86054195   152.97510269
 Q    179 148 147     3.811797476257    99.47171978    17.22200715
 Q    389 179 148     1.526957759730   133.79744523   322.87195806
 Q    390 389 179     0.842436941260    25.97741059    46.81857960
 Q    360 359  84     2.870905780411   128.74497256   158.83255151
 Q    392 360 359     1.546738504079    53.42186626   313.21863969
 Q    392 360 359     0.838689453850    39.59778074   285.86230746
 Q    320 202 200     2.059465950192   145.46586990   130.50075584
 Q    395 320 202     1.440173600647   108.62385616    34.66192641
 Q    396 395 320     0.808826310156    30.11685450   153.45453938
 Q     56  30  29     1.571432467528    74.50553680   313.88501628
 Q    398  56  30     1.534600925322   136.98344302   198.94550699
 Q    398  56  30     0.849352694703   161.92022210   183.39272251
 Q    334 333 332     2.347104599288   106.93833170   224.65598925
 Q    401 334 333     1.405311353402   138.61114084   255.44379516
 Q    402 401 334     0.786701976609    27.50502535   132.76423411
 Q    231 230  47     2.681063221933   139.38344456     0.99778623
 Q    404 231 230     1.499866660740    43.74169449   196.25126373
 Q    405 404 231     0.831023465373    27.61842496   286.71177007
 Q    319 317 305     1.919114379082   106.64734098   304.96874455
 Q    407 319 317     1.625546062097   142.54974593   139.68936285
 Q    407 319 317     0.878464569576   165.69471531   140.93654492
 Q     98  28  26     1.963109777878   101.03256616   224.42404406
 Q    410  98  28     1.608539710421   157.72048585   123.76013811
 Q    410  98  28     0.863712915268   169.99925019    48.28201298
 Q    391 390 389     1.963593644316   102.31078845   240.57900072
 Q    413 391 390     1.604088526235   134.10327174   126.92558584
 Q    414 413 391     0.845517592957    21.95774219   146.31465050
 Q    135 134 101     2.326134131988    93.41352535   219.62287376
 Q    416 135 134     1.670778261769    94.82796009   252.07718869
 Q    417 416 135     0.890673902166    21.42335776    34.09119712
 Q     64  62  33     2.298651778761   159.56957974    33.99653908
 Q    419  64  62     1.498966310495    74.49131939   340.98441265
 Q    420 419  64     0.829517932296    26.76508348   125.06722188
 Q    169 168 167     1.865717020344   105.52584730   104.24335448
 Q    422 169 168     1.573372174662   140.47611144   260.91302160
 Q    423 422 169     0.854341851954    25.23665923   216.58915405
 Q    139 137  94     1.759801125127   119.73346425   354.65723902
 Q    425 139 137     1.599030956548   147.77449764   233.79841116
 Q    426 425 139     0.853990632267    23.74066552   192.19391322
 Q    217 216 215     2.133471349702   113.75460948   239.83620809
 Q    428 217 216     1.658915308266   157.15398324   124.12280559
 Q    429 428 217     0.878976677734    20.34307940   138.22768721
 Q    251 234 233     2.704255905050   120.55677123   139.41015956
 Q    431 251 234     1.588238017427    70.86331279   120.10024957
 Q    431 251 234     0.828613299435    49.24974922   119.93727638
 Q    378 377 189     2.628573757763    95.73991558   205.50484523
 Q    434 378 377     1.624869225507    68.03295433   157.20141136
 Q    434 378 377     0.862844134244    55.65426865   178.08373646
 Q    272 263 155     2.607335804993   120.95657527   125.91879611
 Q    437 272 263     1.605770842929    72.61318118   314.15017235
 Q    437 272 263     0.866140866141    50.89240993   305.33224688
 Q    208 207 206     1.903969537571   100.29573590   145.49854987
 Q    440 208 207     1.437880384455   151.75453903   321.17494139
 Q    441 440 208     0.815904406165    29.81365189   199.25785057
 Q    316 314 107     1.915750505677   109.12925868   251.47680785
 Q    443 316 314     1.520263135118   132.01572644   154.63113327
 Q    444 443 316     0.827707677867    25.38906747   172.62190434
 Q    407 319 317     2.070579628993    95.29346812   227.23467916
 Q    446 407 319     1.550516043129   156.28648475   275.98496604
 Q    447 446 407     0.842911620515    24.08139738   154.02951786
 Q     42  41  31     2.829664291042   136.72677312   349.38772587
 Q    449  42  41     1.514727698301   116.58248052   356.77648528
 Q    449  42  41     0.819451035755   134.22184023    19.85870496
 Q    300 299 237     2.377898231632   137.79775134    99.02805529
 Q    452 300 299     1.501199520384    67.36903084   133.64054440
 Q    452 300 299     0.827647267862    49.81143710   111.99403863
 Q    201 200  66     2.393491173997   128.12232739   116.90469801
 Q    455 201 200     1.433771250932   172.87246981    70.32474135
 Q    456 455 201     0.800062497559    27.85442871   214.95356277
 Q    121 119 117     2.212781055595    81.86857593   225.50037422
 Q    458 121 119     1.521118009886   138.70823370   353.98419415
 Q    458 121 119     0.838689453850   164.30021337   339.86068364
 Q    354 353 344     3.120480732195   147.58178367   107.73353514
 Q    461 354 353     1.543955957921   141.90650916   276.06881851
 Q    461 354 353     0.832706430863   135.91231932   313.27649270
 Q    421 420 419     1.912223836270   114.37318457   154.23103658
 Q    464 421 420     1.487481092317   154.07237807   207.38417268
 Q    464 421 420     0.829819257429   173.15809642   304.34789281
 Q    204 203 127     2.418036393440   129.40181963   147.98631507
 Q    467 204 203     1.533623161014    71.29587811   245.19250049
 Q    468 467 204     0.819328993750    22.74813465   317.09478955
 Q    226 225 224     2.003921156134   108.89001061   236.69573880
 Q    470 226 225     1.532481647525   153.45326035   118.33490518
 Q    470 226 225     0.829698740508   165.43250632   177.56493043
 Q    451 449  42     1.858090417606    84.90195362    85.63948207
 Q    473 451 449     1.599937498779   147.03810316   120.83184283
 Q    473 451 449     0.855862138431   168.71079358    97.40094183
 Q     74  48  47     3.338038346095   153.73983463   101.85327834
 Q    476  74  48     1.490872227926    77.59704584   327.44242326
 Q    476  74  48     0.817924201867   100.54160439   338.39899458
 Q    402 401 334     2.821595293447    94.36945351   321.46526565
 Q    479 402 401     1.609565158669    95.45073126   339.36080375
 Q    480 479 402     0.868619594529    22.39006719   107.98536643
 Q    187 186 185     1.833412119519    87.48428187    94.42560525
 Q    482 187 186     1.601905115792   154.17789986    19.70709713
 Q    482 187 186     0.838749068554   154.29556265   326.98462425
 Q    154 153 152     1.886239645432   106.16975522   114.20823426
 Q    485 154 153     1.601062147451   151.04150623   121.80226241
 Q    486 485 154     0.862902080192    22.83305971   181.18259278
 Q    268 266 211     2.137919549469    97.92657593   139.01667836
 Q    488 268 266     1.542789681065   168.80505751   316.48609605
 Q    488 268 266     0.836540495135   165.79861278   122.14884959
 Q    118 116  37     2.102141764963   148.83722864   283.81196479
 Q    491 118 116     1.524795068198   128.09984256   244.60434785
 Q    492 491 118     0.832406150866    25.45858036   168.80875893
 Q    277 275 213     1.980454493292    98.74862293   106.71285188
 Q    494 277 275     1.536912489376   139.12715795   268.82552506
 Q    495 494 277     0.822435407798    27.04412500   183.40274030
 Q    328 326 327     2.001349544682   111.14907837   261.67594059
 Q    497 328 326     1.588741640419   119.03680463   295.67347371
 Q    498 497 328     0.857496355677    22.34986281   171.43444174
 Q    285 284  44     1.858117326758   113.00881522    11.94123509
 Q    500 285 284     1.544991909364    74.33800460    11.00541344
 Q    500 285 284     0.845340168216    99.64252679    19.05895609
 Q    294 293 253     2.117569361320   108.79830303   305.88096165
 Q    503 294 293     1.566077903554    74.36256091    83.38796219
 Q    504 503 294     0.828552955459    23.85814138    59.63898990
 Q    242 125  63     2.113717105007    71.98601940   159.59144621
 Q    506 242 125     1.662858983799    76.49525413   238.46929735
 Q    507 506 242     0.872238499494    20.06218714   201.54869776
 Q    367 366 365     1.883932058223   112.46309463   233.71853498
 Q    509 367 366     1.601436854828   156.02031739   200.33556914
 Q    510 509 367     0.847466813510    22.31800195   207.83561724
 Q    459 458 121     2.330686594118   146.06812448   358.28863092
 Q    512 459 458     1.512679741386    64.31444262   350.26503018
 Q    513 512 459     0.838391316749    25.99653622    36.48906602
 Q    331 330 329     1.810911372762   104.30373708   118.34279216
 Q    515 331 330     1.613567476122   142.30714853   115.02660477
 Q    516 515 331     0.874585616163    22.75133234   185.39425072
 Q    356 173  96     2.370379716417   117.92005035     7.31315496
 Q    518 356 173     1.527252434930   108.34992518   323.16180369
 Q    518 356 173     0.842080756222    89.25078951   340.10447955
 Q    487 486 485     2.197544083744    86.72290055   120.33515266
 Q    521 487 486     1.498599346056   118.70614240   278.33738879
 Q    521 487 486     0.811726554943   142.26910521   291.64295740
 Q    393 392 360     1.800388846888   130.19930307   179.12533400
 Q    524 393 392     1.558396611906   107.11720466   222.37405601
 Q    524 393 392     0.853580693315    88.18027998   205.08349459
 Q    205 204 203     2.182727651357    93.51176563   190.50627513
 Q    527 205 204     1.503861695769   125.81430054   264.16542725
 Q    527 205 204     0.834086326467   152.39270355   260.44306184
 Q     83  31  29     2.230291460774   137.47641320   192.58482042
 Q    530  83  31     1.546156525065   110.65532695    52.17208239
 Q    530  83  31     0.845990543682   132.50793692    64.11923926
 Q    416 135 134     2.373141378005   112.31468511    67.52259356
 Q    533 416 135     1.470034013212    64.07673910   334.40379313
 Q    533 416 135     0.805667425182    45.87325841   357.07622325
 Q    278 233 226     2.467407546394   132.23890577   225.80584205
 Q    536 278 233     1.468332387438    61.96208375   286.23556767
 Q    536 278 233     0.819328993750    54.63078452   255.52758854
 Q    394 392 360     1.971116434917    98.00088732   255.47514162
 Q    539 394 392     1.557112712683   149.68604676   177.63508450
 Q    539 394 392     0.838689453850   168.33308982   134.77943283
 Q    361 360 359     2.301521236052   133.45608697   153.58676960
 Q    542 361 360     1.543308135143   163.23032224    64.02319502
 Q    543 542 361     0.836958780347    22.81797322   237.65264520
 Q    486 485 154     2.260575148054   145.90236044   272.82618131
 Q    545 486 485     1.643258957073    54.93728075    82.02857292
 Q    546 545 486     0.865216735853    20.56173226    76.66098230
 Q    114 113 115     2.118513629883   156.21847173    23.38996052
 Q    548 114 113     1.453719367691    74.86303908   205.90662025
 Q    548 114 113     0.798623816324    69.12767044   177.96592290
 Q    478 476  74     3.191379012277   140.56297156   144.02208477
 Q    551 478 476     1.540129864654    43.39685897   276.23155411
 Q    552 551 478     0.823711114408    23.86014493   142.18445060
 Q    522 521 487     2.131243768319   143.16586374   350.99152541
 Q    554 522 521     1.472311108428   106.18225409   128.96484428
 Q    555 554 522     0.826861536172    27.62659904    18.23734535
 Q    182 125  63     1.962371014870    37.11314338   257.79484253
 Q    557 182 125     1.559422970204    82.55914032   132.64812508
 Q    558 557 182     0.823953882205    24.70378203   318.34367271
 Q    148 147 146     2.090478414144   121.87410847   209.97728435
 Q    560 148 147     1.600249980472   134.29520674   219.45426845
 Q    561 560 148     0.866140866141    23.21679366   180.33457566
 Q    472 470 471     1.980151509355   119.97324042   181.62705247
 Q    563 472 470     1.630521389004   146.89268419   199.21301199
 Q    564 563 472     0.850999412456    22.01488098   163.32541393
 Q    363 362 161     1.895626545499    92.49949300   119.67839942
 Q    566 363 362     1.462258527074   115.93058420   136.88142327
 Q    566 363 362     0.824499848393   140.22956207   118.30803981
 Q    237 236 176     2.209366425019    91.68725768   144.14207089
 Q    569 237 236     1.553254647506   127.54437839   122.34564747
 Q    569 237 236     0.840832920383   143.20385698    98.77432389
 Q     74  48  47     1.842308334671    99.54863959    61.49834631
 Q    572  74  48     1.577656489861   135.56236947    42.46695342
 Q    572  74  48     0.856387762640   160.23690068    44.60782877
 Q    322 320 202     2.053022162569   102.27588304   259.28583214
 Q    575 322 320     1.582908714993   150.39863457   108.03227855
 Q    576 575 322     0.861452262171    23.63696742   242.79371430
 Q    132 131  73     2.402248946300   171.17254492   269.71959221
 Q    578 132 133     1.547417202955    67.51905075   212.29380935
 Q    578 132 133     0.854458893101    57.93165816   186.02277414
 Q    439 437 272     2.197953593687   108.03205269   293.77542197
 Q    581 439 437     1.507779824775   169.26204015    97.08142291
 Q    582 581 439     0.833126641034    27.25578038   172.34551549
 Q    216 215 106     2.718933614489   101.02953123   197.24342297
 Q    584 216 215     1.633585014623   102.72551000   359.93191451
 Q    585 584 216     0.859883713068    21.90275873   239.17397200
 Q    526 524 393     1.959821420436   108.76717909   259.74886379
 Q    587 526 524     1.493787133430   141.44880773   213.70931184
 Q    588 587 526     0.821340367935    25.43362121   183.21740255
 Q    555 554 522     2.220855690944   168.98025088   203.71578191
 Q    590 555 556     1.619536970865    71.85185945   192.79437488
 Q    591 590 555     0.883232698670    24.19239307    54.73567067
 Q    474 473 451     2.001249609619   116.85909233    10.28901959
 Q    593 474 473     1.423727502017    89.11918295   192.30488687
 Q    593 474 473     0.786066154977    65.41030986   174.80596421
 Q    238 236 176     2.051804084215   111.99182600   268.64586691
 Q    596 238 236     1.433422477848   150.60679603   127.80281059
 Q    596 238 236     0.788733161468   170.75400840    61.79248582
 Q     42  41  31     2.155272604568   163.32914462   129.73687329
 Q    599  42  41     1.513307635611    67.44972957   138.27740922
 Q    600 599  42     0.813265024454    24.75779642    52.16757657
 Q    108 107  76     2.138059868198   150.53541494    21.57100980
 Q    602 108 107     1.527547053285    83.55685535   327.75887369
 Q    603 602 108     0.828613299435    25.26170277    72.93268215
 Q    103 102 101     1.883480820184    98.24433884   204.42055266
 Q    605 103 102     1.525844028726   134.57994918   341.30780060
 Q    606 605 103     0.830481787880    25.67203218   154.11489641
 Q    359  84  83     2.320064654272   169.53289597    64.67216122
 Q    608 359 361     1.436105845681    73.20382652   239.51785056
 Q    609 608 359     0.801249024960    26.43091189   288.45980010
 Q    397 396 395     2.067486396570   114.14033870   135.35157551
 Q    611 397 396     1.586474077948   161.03147929     2.72526999
 Q    611 397 396     0.858428797280   175.17482551   223.36081825
 Q    432 431 251     2.341452540625   136.48857352   208.76376570
 Q    614 432 431     1.525417975507    92.62211704   160.08143386
 Q    614 432 431     0.845281018360    69.01477833   171.57073174
 Q    203 127 126     2.066712365086    47.77708831    94.65195969
 Q    617 203 127     1.553898323572    94.70819317   212.39823940
 Q    618 617 203     0.829819257429    23.93168830   357.60956805
 Q    239 150 149     2.174281490516    82.68283723    65.90048683
 Q    620 239 150     1.531894252225    77.65871175   271.11485458
 Q    620 239 150     0.834086326467    56.72169426   256.60834096
 Q    460 458 121     1.968374964279   139.93910369   242.54139535
 Q    623 460 458     1.462224332994   146.20915142   291.41083024
 Q    624 623 460     0.820000000000    27.32846553   196.72120748
 Q     92  40  38     1.725166658616   138.51823648   173.04973336
 Q    626  92  40     1.489765082152   130.04588080   132.38568656
 Q    627 626  92     0.811788149704    25.74789610   195.26558244
 Q    419  64  62     2.174442457275    68.62411129   192.89262046
 Q    629 419  64     1.609720472629    87.27188070   278.81775388
 Q    629 419  64     0.859069263797    78.42545191   297.75085354
 Q    400 398  56     1.934890177762   126.34686691   187.72403150
 Q    632 400 398     1.495727247863   114.12307602   235.57996467
 Q    633 632 400     0.830541991714    26.36997832   160.62204641

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.156855626767     0.00000000     0.00000000
 H      1   2   0     1.965769387881   113.52474551     0.00000000
 C      1   2   3     2.938083574209   107.82812599   247.62256432
 H      4   1   2     2.083417706275   106.18169458   155.96782989
 H      4   1   2     2.059107891717   108.12402673   279.76001315
 C      4   1   2     2.971680718941   109.48164426    37.55777089
 H      7   4   1     2.109564180123   103.86581653    81.41936473
 H      7   4   1     1.979617786015   113.94909184   326.00137865
 C      7   4   1     2.883179630887   114.95078182   192.39076456
 H     10   7   4     2.132043259846   107.62844939    30.39530249
 H     10   7   4     1.997575499432   104.91468433   279.24118748
 O     10   7   4     2.828851223999   108.55281550   159.48839863
 H     13  10   7     1.799709929164   109.43205910   181.15787539
 O      1   2   3     2.756669371667   107.21632463   128.27701166
 H     15   1   2     1.894350305262   105.93990899   276.45284939
 O     14  13  10     6.445406802529   134.02076139   313.67542879
 H     17  14  13     1.791456388189    52.73786398   292.62010070
 H     17  14  13     1.802089449722    61.71826867   104.55495295
 O     16  15   1     5.951827384122    89.65701577   198.72378091
 H     20  16  15     1.844589547779   109.94671298   279.60063588
 H     20  16  15     1.836148778145    20.04472181   229.63355223
 O     11  10   7     4.725600173860   149.16761565   272.08629836
 H     23  11  10     1.814235509131   151.77888151    84.09290627
 H     23  11  10     1.756733973335    88.03527924   302.49570526
 O     22  20  16     3.778932557423   134.57914319   245.26686854
 H     26  22  20     1.820523358187   128.92419240    66.22703337
 H     26  22  20     1.818560740800   115.51045948   219.10475380
 O     19  17  14     4.570247080116   152.08724256    46.71200712
 H     29  19  17     1.884427472205    82.02500477   106.00933919
 H     29  19  17     1.741216260888    99.78183601     1.95618367
 O      5   4   1     4.722992341264   137.35104872   160.92870837
 H     32   5   4     1.884995898382    61.37905117   116.17095458
 H     32   5   4     1.786865717512    57.23740414   340.06827140
 O     30  29  19     4.339997881397   133.60833803    76.58556929
 H     35  30  29     1.826398556414    89.81931002   330.55568490
 H     35  30  29     1.840422511510    94.96292258    85.51777776
 O     21  20  16     3.077411901577   168.41219062   330.61867432
 H     38  21  20     1.890292966749    90.36579849    70.98327572
 H     38  21  20     1.875309221258   119.15060499   323.28923045
 O     31  29  19     5.816367066849   108.87158037    43.77327116
 H     41  31  29     1.879398907693   145.23957518   224.22237105
 H     41  31  29     1.793846857023    60.25470897   290.19211952
 O     20  16  15     5.758984961965    89.15770009    70.52738370
 H     44  20  16     1.758460992839   123.45634618    43.63706220
 H     44  20  16     1.781762234876    40.89325996   320.78663382
 O     17  14  13     5.458692362512   147.04057263    40.40393121
 H     47  17  14     1.796929839343    29.81890331   165.19857074
 H     47  17  14     1.768282893795   121.28389851    97.66095222
 O     27  26  22     4.140268777127   165.05440534   193.54760754
 H     50  27  26     1.819051593664    64.99701266    14.96472183
 H     50  27  26     1.777950116048   124.41377690    98.84887205
 O      9   7   4     6.310015997064   158.13391210   319.08106672
 H     53   9   7     1.874737858053    49.11866444   135.50748800
 H     53   9   7     1.849519675637    75.15493783     9.71492714
 O     30  29  19     4.855750493253   130.25602802   245.06962613
 H     56  30  29     1.850774274429    92.54165848   186.63818460
 H     56  30  29     1.850967214150    59.19563057    78.63478565
 O     24  23  11     3.397988230674   156.01150343   107.06332471
 H     59  24  23     1.815219421297    92.94363570   167.69885788
 H     59  24  23     1.763429409178   106.59378876   281.72828834
 O     33  32   5     3.826870391832   160.39338834    92.60512383
 H     62  33  32     1.838966672776   122.32247673   165.90729053
 H     62  33  32     1.858091899727   128.34770937    41.99308635
 O      3   1   2     4.912233949415   137.02756135   174.72130929
 H     65   3   1     1.808814425488    63.57726767   222.86651146
 H     65   3   1     1.809702623148    81.10537144   103.56898761
 O     39  38  21     4.466034994198   154.25110462   359.92243781
 H     68  39  38     1.781361343379   116.11727196   198.39192898
 H     68  39  38     1.806443763361   115.16055219   323.84202757
 O     23  11  10     5.166284533326    84.03130517   195.10000870
 H     71  23  11     1.872546017388    13.75803908    49.75344847
 H     71  23  11     1.741113712741   113.57687406     7.54244613
 O     48  47  17     3.898656610787   134.36814720   161.64170866
 H     74  48  47     1.856361384828    71.06619313   205.55328856
 H     74  48  47     1.837023759742   119.46138252   303.57865576
 O     13  10   7     5.137588121752   117.90677749    12.73447154
 H     77  13  10     1.811181984650   100.26638697   321.04478595
 H     77  13  10     1.891520521819    14.25383870   186.69178762
 O     54  53   9     3.343640644722   171.80035708   224.95705191
 H     80  54  53     1.902251304081    99.94820418    15.38612639
 H     80  54  53     1.900560998003   155.73418771   184.58291163
 O     31  29  19     3.593959043040   171.42712115   209.36113548
 H     83  31  29     1.761909953392    94.78125754   288.36434947
 H     83  31  29     1.921490036409   107.65205546    30.10997511
 O     18  17  14     3.512298900023   155.00057718   154.42198175
 H     86  18  17     1.867389846011   104.08591549   169.42133494
 H     86  18  17     1.835467948530   103.17935145    55.92668291
 O     20  16  15     5.673617520204   100.79322197   145.64148331
 H     89  20  16     1.830792582120    11.47265827   186.95208188
 H     89  20  16     1.775337107852    97.43313929   316.58512984
 O     40  38  21     5.526310143277   116.08809189   331.33213093
 H     92  40  38     1.847104590546    72.54936963    57.35689782
 H     92  40  38     1.913295217483    38.76970258   206.59223400
 O     25  23  11     3.374947182011   169.71898431   164.39537002
 H     95  25  23     1.754292933750   102.58333872    26.10200413
 H     95  25  23     1.888591957886   156.05033605   241.84863121
 O     28  26  22     3.190168921547   162.53534403   262.81162969
 H     98  28  26     1.787265374354   120.48116519   129.33056516
 H     98  28  26     1.809505283567   131.72634820   344.44906833
 Q     45  44  20     7.136012241308   116.80104258   196.14182727
 Q    101  45  44     3.017295603219   115.31869964    22.50417055
 Q    102 101  45     1.637968568147    24.33537956   241.49299450
 Q     38  21  20    11.267079059753    82.24846495   193.78865041
 Q    104  38  21     3.052946001455    24.09924007   148.05951606
 Q    104  38  21     1.624395218523    13.43890546   210.07519286
 Q     76  74  48     8.090897255377   121.82512829   233.65810607
 Q    107  76  74     3.029107798417    85.53571039   261.46234403
 Q    107  76  74     1.629443685532   103.36861748   248.85063463
 Q     87  86  18     4.728810744205   161.83029552   316.71345981
 Q    110  87  86     2.802152282953    74.21487926   225.29077090
 Q    110  87  86     1.524600314237    51.55370285   207.82454127
 Q    100  98  28    13.595788294421   114.13776664   228.02099449
 Q    113 100  98     2.890107387348    10.19828588   176.21061768
 Q    114 113 100     1.547846056750    25.19665194   100.16293564
 Q     37  35  30     5.870603876025   130.25316389   158.06850273
 Q    116  37  35     2.774038152127    57.02457371   119.57697262
 Q    116  37  35     1.549344958270    49.24688897    87.13378386
 Q    117 116  37     7.574408012576   116.34807280   221.02344756
 Q    119 117 116     2.992397891244    37.51978469   227.66614100
 Q    119 117 116     1.618117658346    54.84857677   251.37136731
 Q     52  50  27     9.446891961587   103.46011355   162.74779036
 Q    122  52  50     2.927856075590    16.07781490   347.67335270
 Q    123 122  52     1.583089801498    24.33802340    91.74094141
 Q     63  62  33     4.443750371377   133.46520805   281.10325525
 Q    125  63  62     2.910914410063    83.43716170   131.10974045
 Q    126 125  63     1.587482432207    25.28962927    55.55091892
 Q     61  59  24    10.056930030508   119.61827362   140.78945453
 Q    128  61  59     2.835030102690   109.33759403   345.32246268
 Q    129 128  61     1.552798439689    24.69593817   332.41285490
 Q     73  71  23    11.852711207148   105.55710375   220.69011331
 Q    131  73  71     2.832446701569    47.70743375   281.36713575
 Q    131  73  71     1.527992868527    71.92392594   281.50691568
 Q    101  45  44     7.080045018008    63.05107621   285.12497712
 Q    134 101  45     2.866596824139   147.11375581   171.83047413
 Q    134 101  45     1.557735077991   125.61776005   190.60345065
 Q     94  92  40     7.092744118183   132.36658076   121.69442858
 Q    137  94  92     2.871140213513    91.96564788   200.11014333
 Q    137  94  92     1.531611082272    75.80262494   179.20440110
 Q    102 101  45     4.061636521516   152.38314357    84.91721495
 Q    140 102 101     2.938144345590    73.15123521   322.29012462
 Q    140 102 101     1.584893379185    57.77639389   300.64816961
 Q    105 104  38     5.244424129937   157.27290302    86.40884669
 Q    143 105 104     2.747456442541   138.00207980   300.28975704
 Q    143 105 104     1.531960778479   136.86521905   341.63613935
 Q     53   9   7     3.687097343466   118.58899918   184.68672758
 Q    146  53   9     2.963738895239   158.30096825   132.87108942
 Q    147 146  53     1.576987498161    22.70113109   164.65822473
 Q    147 146  53    14.816368800319   127.28255431   294.20783612
 Q    149 147 146     3.010186037253    29.32171021    55.90472784
 Q    149 147 146     1.622305397489    33.24074684   102.66287860
 Q    148 147 146     7.178323154370    86.16531893   251.42248964
 Q    152 148 147     2.926331071020    23.28513437   349.63611673
 Q    153 152 148     1.560598037726    23.80982847    72.91759468
 Q     99  98  28     4.310729997561   161.13788444   214.36098236
 Q    155  99  98     2.946094558090    87.15685051   144.96047946
 Q    155  99  98     1.576308006210    67.31644103   134.07895109
 Q     69  68  39     4.112532101911   154.98305728    25.36279313
 Q    158  69  68     2.839749754753    75.28138517    53.95067944
 Q    158  69  68     1.555211313779    74.35154722    80.89794087
 Q    158  69  68     6.142365779187   173.67853207   171.04787206
 Q    161 158 160     2.786176734403    69.86855373   353.19030617
 Q    162 161 158     1.512961524972    25.98448983   179.58191217
 Q     52  50  27     8.186070261967   149.68602984    82.93726419
 Q    164  52  50     3.077527940562    84.19284720    95.83603036
 Q    164  52  50     1.647533429408    61.86333483    93.69528558
 Q     71  23  11     4.292466220948   129.24925277   108.11818067
 Q    167  71  23     2.917898703199   158.65645950   209.29238233
 Q    168 167  71     1.593432495066    24.67518300   191.60850644
 Q     32   5   4     3.800840142600   108.18713508   181.28966888
 Q    170  32   5     3.054115488569   122.59281141   199.82853131
 Q    170  32   5     1.607267345718   143.03821731   214.53266770
 Q     96  95  25     4.681222011495   131.45009467   170.18041190
 Q    173  96  95     2.893318207125   135.54738568    43.37228389
 Q    173  96  95     1.547269169526   112.55540879    33.99797865
 Q    110  87  86     4.906087175910   170.03301177   273.26682322
 Q    176 110 112     2.967531962386    78.82978698   219.43487768
 Q    177 176 110     1.595672035869    25.13848442   310.43471996
 Q    148 147 146     3.697977255146    85.76483096    91.91185276
 Q    179 148 147     2.742903470709   140.00438745   203.47582595
 Q    179 148 147     1.536615790054   167.02520193   198.56360724
 Q    125  63  62    10.598466309016    98.83318546   283.61849735
 Q    182 125  63     3.189217292337    97.77144445   129.66285540
 Q    182 125  63     1.652403156888   102.76045467   109.28767069
 Q    114 113 115     5.636074534068   104.55878577   158.09595724
 Q    185 114 113     3.051659047977   142.00948791    34.70092358
 Q    186 185 114     1.639058295211    21.47749947    45.80228018
 Q     92  40  38     8.090610360952   132.96181802   162.31402814
 Q    188  92  40     2.762169450994   130.85335676   250.89942213
 Q    189 188  92     1.536150923672    26.29974060   175.10828606
 Q    178 177 176     4.935514637591    89.47519044   270.80931679
 Q    191 178 177     2.997465461159    94.82419828   311.69846618
 Q    191 178 177     1.622965631688   108.73345930   331.48962916
 Q    142 140 102     3.425620562828   106.60612299   254.77761242
 Q    194 142 140     2.912937901287   130.43392758   128.03952198
 Q    195 194 142     1.569041782531    24.42842340   154.01684596
 Q    188  92  40     4.684158058855    53.38317496   260.73497828
 Q    197 188  92     2.861110270749    94.32467149   291.77242830
 Q    197 188  92     1.565396022664   115.57793616   277.65220071
 Q     66  65   3     7.521656019583   116.27581213   245.31409207
 Q    200  66  65     3.077063758366    60.64486075    62.00029981
 Q    200  66  65     1.643627259301    60.27992204    85.80858185
 Q    127 126 125     5.708505774556    83.12425675    96.18776062
 Q    203 127 126     2.984929953744   116.70477213   257.97982248
 Q    204 203 127     1.612701627218    23.28573147   309.88027841
 Q    140 102 101     4.526554854881   110.87349734   122.84321334
 Q    206 140 102     2.937475791250    75.96957472   210.00179578
 Q    207 206 140     1.584329981713    24.94069726    34.95415456
 Q    166 164  52     3.872924442408    95.32745101   283.97335886
 Q    209 166 164     2.888933313036   132.07940808   289.05883233
 Q    210 209 166     1.587707367728    25.37611289   170.07635431
 Q    145 143 105     3.925948681215    99.88053852   137.20078957
 Q    212 145 143     2.934191587802   123.51001673   119.30954816
 Q    212 145 143     1.588606791320   140.48319413    95.74802301
 Q    106 104 105     6.228561417606    95.07243050    85.56584233
 Q    215 106 104     2.915388735006   100.01267875   314.82956375
 Q    216 215 106     1.574834767879    25.13925607   313.18214129
 Q    143 105 104     4.320866140136    57.07260980   192.01400576
 Q    218 143 105     2.911037085935    72.26895500   274.04882786
 Q    219 218 143     1.590628634904    24.26349348    49.47782093
 Q    152 148 147     4.436994869667   164.26185387   212.44028157
 Q    221 152 148     2.970298443952    92.51119494    16.84824502
 Q    222 221 152     1.608599887618    22.88126366   359.29698017
 Q    186 185 114     5.306665929060    84.49547112   177.20120667
 Q    224 186 185     2.897265100538    87.79166831   135.46971194
 Q    225 224 186     1.568814170753    24.12867415   232.71974303
 Q     76  74  48     4.669612312508   171.30028071   341.37497409
 Q    227  76  74     2.814486822703    77.96937229   134.15684544
 Q    228 227  76     1.562998871261    26.45104617    13.27215543
 Q     47  17  14     3.576428402741   103.89351640   280.46516138
 Q    230  47  17     2.968554658086   147.74783201   241.03355100
 Q    230  47  17     1.619772006655   170.46640755   215.17696249
 Q    226 225 224     9.594915801031   122.05934064   150.33245567
 Q    233 226 225     3.098459419279    69.25225829    99.62398340
 Q    234 233 226     1.647099867972    20.01539509   208.26242768
 Q    176 110 112     3.956754409626   140.75214941    48.43680958
 Q    236 176 110     3.047267621763    70.38763567   327.61583769
 Q    236 176 110     1.642431854346    73.98724879   304.74566972
 Q    150 149 147     6.544293764851   124.12976089   177.96360182
 Q    239 150 149     2.885470104497    76.72088083   253.72789165
 Q    239 150 149     1.533009388481    76.92614639   228.18389675
 Q    125  63  62     4.210698271011   120.21681257    15.19395525
 Q    242 125  63     2.883984599175    75.20969596   292.37576296
 Q    242 125  63     1.575061509622    61.54455690   268.63406557
 Q    202 200  66     3.715078543200    88.39810697    20.05916200
 Q    245 202 200     2.969877623866   135.57964452    93.77659562
 Q    245 202 200     1.592087258443   158.81902044    92.98904330
 Q    171 170  32     6.567906226808   174.82091643   176.44610737
 Q    248 171 172     2.958734256537    87.01789154   321.74507934
 Q    248 171 172     1.621314542076    95.92859967   345.75961823
 Q    234 233 226     6.443633604961   101.97060356   188.54823348
 Q    251 234 233     2.965184445329    27.83319196   339.89840682
 Q    251 234 233     1.607267345718    50.65410129   335.37010659
 Q    221 152 148     7.725814294717   128.80075806   283.31167654
 Q    254 221 152     2.947367025230   121.31365832    14.54314300
 Q    255 254 221     1.528226560180    23.35185091   312.75176785
 Q     35  30  29     3.281274227582   125.76459178   211.88548684
 Q    257  35  30     2.933765588544   149.39603277   184.99029394
 Q    258 257  35     1.589281024975    23.83493496   180.74740497
 Q    249 248 171     4.625237416355   103.48928088   266.56727505
 Q    260 249 248     2.858238108175    93.12481575   333.54552803
 Q    261 260 249     1.531611082272    24.62440420   181.62018797
 Q    155  99  98     4.662724523454    82.96863468   305.11213187
 Q    263 155  99     2.857613343013    83.84424212   286.69571819
 Q    263 155  99     1.558078910922    88.55504419   310.74660015
 Q    211 210 209     3.975302923096   127.99011165   120.23825578
 Q    266 211 210     3.166461559985   143.15938658   182.56527874
 Q    266 211 210     1.644061736511   137.99631358   213.74154966
 Q     71  23  11     6.863635162891   126.64661941   230.77449309
 Q    269  71  23     2.916919460382   160.93367624   246.42788648
 Q    270 269  71     1.584893379185    24.74557969   327.80789280
 Q    263 155  99     3.689324290241    64.59392464   190.09613877
 Q    272 263 155     2.673411530845    87.92092213   269.15682975
 Q    272 263 155     1.500518708648    86.06065559   298.28579579
 Q    213 212 145     4.176123736525   146.96120412    77.14525206
 Q    275 213 212     2.881197212341    70.83912634   190.47531973
 Q    275 213 212     1.592199404906    51.51590836   210.11311779
 Q    233 226 225     4.515338371838    75.30635109   250.97587533
 Q    278 233 226     2.873626695501    70.49466245    87.63003788
 Q    278 233 226     1.575288218729    52.88516286    64.98905524
 Q    193 191 178     3.775387170489    90.97510946    67.98026548
 Q    281 193 191     3.010304667612   141.95681004   144.24060352
 Q    282 281 193     1.603597145972    21.74449496   230.52566379
 Q     44  20  16     3.917024403326    59.13585214   173.79350465
 Q    284  44  20     3.155842643648   118.09167950   214.32275898
 Q    284  44  20     1.662314648199   137.72280264   208.28055030
 Q    100  98  28     4.440856414715   154.65816200   306.44661016
 Q    287 100  98     2.944882173447    67.17526656   225.42701489
 Q    287 100  98     1.583428128797    55.96158273   201.32496089
 Q    182 125  63     7.949460415067    80.81592878   285.13209405
 Q    290 182 125     3.004307979676   125.16882890   332.31855503
 Q    290 182 125     1.594776596945   115.22932352   356.05593003
 Q    253 251 234     7.457789283736   113.43963396   162.38435945
 Q    293 253 251     2.869647290171    81.62965600   110.32358988
 Q    294 293 253     1.577666697460    26.41738177   152.18190391
 Q    198 197 188     5.709193859104   164.45773652    52.42059577
 Q    296 198 197     2.957768533376    59.08276501    96.01134997
 Q    296 198 197     1.604598942086    43.09047212   119.61921506
 Q    237 236 176     6.894885340495   145.52420232   177.63506146
 Q    299 237 236     2.997822848295    97.24350401   205.29912464
 Q    300 299 237     1.623075644610    24.09655714   316.91046135
 Q    181 179 180     3.511180317273    98.79469289    99.37605584
 Q    302 181 179     2.916980672689   159.04078282    40.41653112
 Q    303 302 181     1.600141714192    24.36971061   251.38963089
 Q    145 143 105     4.268690145804   125.26189362     7.88565735
 Q    305 145 143     2.979841065801   110.19244023    23.41816403
 Q    305 145 143     1.609820415385   128.80848202    38.62883809
 Q    130 129 128     3.878959227201   103.14575932    99.37559485
 Q    308 130 129     2.911282422169   120.75933032   291.88435819
 Q    309 308 130     1.577779868917    23.54344216   134.03964597
 Q    166 164  52     3.767243816304   101.46266727    28.56166355
 Q    311 166 164     2.952149012807   133.43506799   353.36242147
 Q    311 166 164     1.588381983169   156.16242312   345.81758888
 Q    107  76  74     6.870759406825   133.64435163    38.38778730
 Q    314 107  76     2.943244661995   130.42403223   126.42055165
 Q    314 107  76     1.616130204996   123.18415577    94.83960817
 Q    305 145 143     6.435010016915    93.83817054   167.59659509
 Q    317 305 145     2.821709803397    83.39340840   150.04204199
 Q    317 305 145     1.516144601010    84.46539349   122.54716251
 Q    202 200  66     4.727866685129    99.43183929   106.10530752
 Q    320 202 200     2.761458293123    91.46546559   354.69112952
 Q    320 202 200     1.548538037735   118.83585994   356.29721370
 Q    127 126 125     4.377194798033   139.75327884   163.04081140
 Q    323 127 126     2.968554658086   150.73296288   305.18350593
 Q    323 127 126     1.618228000850   152.00311927   356.71560904
 Q     65   3   1     3.264853979012   147.17876069   335.22002924
 Q    326  65   3     3.109389169159   160.51152745   244.89562536
 Q    326  65   3     1.651105967241   176.31127137    95.44234610
 Q    276 275 213     5.425094032988   157.56932321   275.34260957
 Q    329 276 275     2.964461758395    57.74641728    96.25151453
 Q    330 329 276     1.596566972583    21.85603208     1.48782529
 Q    255 254 221     4.176850520791   146.24201302    68.53309931
 Q    332 255 254     2.946094558090    69.59345664   200.75743469
 Q    333 332 255     1.606711793751    24.18262056   291.79220470
 Q    236 176 110     4.265802997484   120.51556393   138.28417890
 Q    335 236 176     3.038877051005    65.98767238   286.11945880
 Q    336 335 236     1.614472124940    23.17599397    38.53046342
 Q     61  59  24     4.488248754489   117.40695224    81.58683969
 Q    338  61  59     2.794878758988   114.02236659   319.26743864
 Q    339 338  61     1.554292565323    26.83083941   181.32775772
 Q     85  83  31     6.028522555251   134.10276776   312.19331153
 Q    341  85  83     2.942213168704   108.00287317   146.13771674
 Q    342 341  85     1.595448223253    24.72397327   183.52110658
 Q    182 125  63     7.693877869585   107.71941786   341.44680749
 Q    344 182 125     2.895045635097    66.55962379   285.30474329
 Q    345 344 182     1.566194257803    25.02612397   154.54391348
 Q     44  20  16     3.966534704952   137.40886699   208.41644347
 Q    347  44  20     2.867095081098   140.12473867   164.91685980
 Q    347  44  20     1.579476467711   164.78538590   181.29085881
 Q    136 134 101     4.168763263505    90.73415429    78.70301227
 Q    350 136 134     2.856988441227   101.63982949    39.78405548
 Q    350 136 134     1.599695308349   126.11560368    53.12069458
 Q    344 182 125     5.677361309395    84.90727301    62.44818868
 Q    353 344 182     3.047677755939   139.84771592   339.43536062
 Q    354 353 344     1.614803877152    23.47189870   340.55079878
 Q    173  96  95     4.758433971285   128.14210138   158.65809983
 Q    356 173  96     2.910485003794    65.81245341   118.80951306
 Q    356 173  96     1.568017269342    73.56049690   142.30440222
 Q     84  83  31     6.326124609924   143.89344829   143.89940506
 Q    359  84  83     2.827588569399    52.87712088    98.93858584
 Q    360 359  84     1.551072660131    26.39647391   298.69837487
 Q    161 158 160     3.993049899373    99.70407871   155.23231287
 Q    362 161 158     2.932791643596    73.37763034    15.68335609
 Q    363 362 161     1.545075033689    23.68869406    60.35536500
 Q     37  35  30     4.146474271095   100.56457360    93.46716313
 Q    365  37  35     2.995916290920   115.76492996    30.56963720
 Q    366 365  37     1.631852648684    23.70721517   233.34163088
 Q     77  13  10     3.805065751515   111.80274954   102.06228401
 Q    368  77  13     3.225071086783   131.52165156   181.51983300
 Q    368  77  13     1.714243061617   134.69994867   208.62269347
 Q    187 186 185     5.290254476290   138.72602012   173.08193806
 Q    371 187 186     3.020903218056   145.71176523    95.24710655
 Q    371 187 186     1.642757960147   156.35435923   140.53046847
 Q     61  59  24     5.638196723079   106.69421177   212.52078417
 Q    374  61  59     2.950757588254   116.24528557   157.18774504
 Q    374  61  59     1.604598942086   100.61316219   175.49062231
 Q    189 188  92     4.402129095781   158.52945091   290.68365737
 Q    377 189 188     2.959398008405    71.58218444    68.80713363
 Q    377 189 188     1.597014252875    47.65442940    72.95315101
 Q    227  76  74     4.972709385391   146.69382357   336.67097083
 Q    380 227  76     2.899421285327    60.76108541    12.15849443
 Q    380 227  76     1.569951899651    44.04868493   350.55273828
 Q    117 116  37     4.275711572423   141.82074259   130.79190646
 Q    383 117 116     2.912263560430    89.93098703   168.82293533
 Q    383 117 116     1.546922933926    65.98790386   161.01452183
 Q     68  39  38     3.530754922683    92.97536672    80.53920805
 Q    386  68  39     3.191847575087   137.77987741   343.24406248
 Q    387 386  68     1.691172920595    20.86054195   152.97510269
 Q    179 148 147     7.203253308098    99.47171978    17.22200715
 Q    389 179 148     2.885531983956   133.79744523   322.87195806
 Q    390 389 179     1.591975104080    25.97741059    46.81857960
 Q    360 359  84     5.425225681269   128.74497256   158.83255151
 Q    392 360 359     2.922912173500    53.42186626   313.21863969
 Q    392 360 359     1.584893379185    39.59778074   285.86230746
 Q    320 202 200     3.891826627999   145.46586990   130.50075584
 Q    395 320 202     2.721533690526   108.62385616    34.66192641
 Q    396 395 320     1.528460216104    30.11685450   153.45453938
 Q     56  30  29     2.969577001579    74.50553680   313.88501628
 Q    398  56  30     2.899975473721   136.98344302   198.94550699
 Q    398  56  30     1.605043984098   161.92022210   183.39272251
 Q    334 333 332     4.435384900322   106.93833170   224.65598925
 Q    401 334 333     2.655653590820   138.61114084   255.44379516
 Q    402 401 334     1.486651284805    27.50502535   132.76423411
 Q    231 230  47     5.066475237181   139.38344456     0.99778623
 Q    404 231 230     2.834337226198    43.74169449   196.25126373
 Q    405 404 231     1.570406760417    27.61842496   286.71177007
 Q    319 317 305     3.626600596136   106.64734098   304.96874455
 Q    407 319 317     3.071836875438   142.54974593   139.68936285
 Q    407 319 317     1.660057454851   165.69471531   140.93654492
 Q     98  28  26     3.709739851012   101.03256616   224.42404406
 Q    410  98  28     3.039699528232   157.72048585   123.76013811
 Q    410  98  28     1.632180868186   169.99925019    48.28201298
 Q    391 390 389     3.710654226066   102.31078845   240.57900072
 Q    413 391 390     3.031288009150   134.10327174   126.92558584
 Q    414 413 391     1.597796692101    21.95774219   146.31465050
 Q    135 134 101     4.395756460224    93.41352535   219.62287376
 Q    416 135 134     3.157313345252    94.82796009   252.07718869
 Q    417 416 135     1.683129749725    21.42335776    34.09119712
 Q     64  62  33     4.343822339109   159.56957974    33.99653908
 Q    419  64  62     2.832635810811    74.49131939   340.98441265
 Q    420 419  64     1.567561715215    26.76508348   125.06722188
 Q    169 168 167     3.525694211845   105.52584730   104.24335448
 Q    422 169 168     2.973242516843   140.47611144   260.91302160
 Q    423 422 169     1.614472124940    25.23665923   216.58915405
 Q    139 137  94     3.325542176657   119.73346425   354.65723902
 Q    425 139 137     3.021730587539   147.77449764   233.79841116
 Q    426 425 139     1.613808415919    23.74066552   192.19391322
 Q    217 216 215     4.031676565504   113.75460948   239.83620809
 Q    428 217 216     3.134895611993   157.15398324   124.12280559
 Q    429 428 217     1.661025199021    20.34307940   138.22768721
 Q    251 234 233     5.110303056585   120.55677123   139.41015956
 Q    431 251 234     3.001334888419    70.86331279   120.10024957
 Q    431 251 234     1.565852206856    49.24974922   119.93727638
 Q    378 377 189     4.967284524984    95.73991558   205.50484523
 Q    434 378 377     3.070557839645    68.03295433   157.20141136
 Q    434 378 377     1.630539109982    55.65426865   178.08373646
 Q    272 263 155     4.927150610604   120.95657527   125.91879611
 Q    437 272 263     3.034467126971    72.61318118   314.15017235
 Q    437 272 263     1.636769030404    50.89240993   305.33224688
 Q    208 207 206     3.597980993339   100.29573590   145.49854987
 Q    440 208 207     2.717200139957   151.75453903   321.17494139
 Q    441 440 208     1.541835879112    29.81365189   199.25785057
 Q    316 314 107     3.620243796650   109.12925868   251.47680785
 Q    443 316 314     2.872880976870   132.01572644   154.63113327
 Q    444 443 316     1.564140830113    25.38906747   172.62190434
 Q    407 319 317     3.912828437273    95.29346812   227.23467916
 Q    446 407 319     2.930050687765   156.28648475   275.98496604
 Q    447 446 407     1.592872117874    24.08139738   154.02951786
 Q     42  41  31     5.347290561006   136.72677312   349.38772587
 Q    449  42  41     2.862420517254   116.58248052   356.77648528
 Q    449  42  41     1.548538037735   134.22184023    19.85870496
 Q    300 299 237     4.493576432121   137.79775134    99.02805529
 Q    452 300 299     2.836855965899    67.36903084   133.64054440
 Q    452 300 299     1.564026671748    49.81143710   111.99403863
 Q    201 200  66     4.523042822811   128.12232739   116.90469801
 Q    455 201 200     2.709435002952   172.87246981    70.32474135
 Q    456 455 201     1.511899010407    27.85442871   214.95356277
 Q    121 119 117     4.181550189404    81.86857593   225.50037422
 Q    458 121 119     2.874496456060   138.70823370   353.98419415
 Q    458 121 119     1.584893379185   164.30021337   339.86068364
 Q    354 353 344     5.896853990027   147.58178367   107.73353514
 Q    461 354 353     2.917653923307   141.90650916   276.06881851
 Q    461 354 353     1.573587104285   135.91231932   313.27649270
 Q    421 420 419     3.613579357307   114.37318457   154.23103658
 Q    464 421 420     2.810931893865   154.07237807   207.38417268
 Q    464 421 420     1.568131137195   173.15809642   304.34789281
 Q    204 203 127     4.569426565456   129.40181963   147.98631507
 Q    467 204 203     2.898127766956    71.29587811   245.19250049
 Q    468 467 204     1.548307411769    22.74813465   317.09478955
 Q    226 225 224     3.786862179063   108.89001061   236.69573880
 Q    470 226 225     2.895970619082   153.45326035   118.33490518
 Q    470 226 225     1.567903393219   165.43250632   177.56493043
 Q    451 449  42     3.511282021339    84.90195362    85.63948207
 Q    473 451 449     3.023443704084   147.03810316   120.83184283
 Q    473 451 449     1.617345050027   168.71079358    97.40094183
 Q     74  48  47     6.307978298647   153.73983463   101.85327834
 Q    476  74  48     2.817340211449    77.59704584   327.44242326
 Q    476  74  48     1.545652739835   100.54160439   338.39899458
 Q    402 401 334     5.332042365375    94.36945351   321.46526565
 Q    479 402 401     3.041637344585    95.45073126   339.36080375
 Q    480 479 402     1.641453148218    22.39006719   107.98536643
 Q    187 186 185     3.464646796503    87.48428187    94.42560525
 Q    482 187 186     3.027161961374   154.17789986    19.70709713
 Q    482 187 186     1.585006034648   154.29556265   326.98462425
 Q    154 153 152     3.564476352811   106.16975522   114.20823426
 Q    485 154 153     3.025568982070   151.04150623   121.80226241
 Q    486 485 154     1.630648611954    22.83305971   181.18259278
 Q    268 266 211     4.040082444852    97.92657593   139.01667836
 Q    488 268 266     2.915449979452   168.80505751   316.48609605
 Q    488 268 266     1.580832435739   165.79861278   122.14884959
 Q    118 116  37     3.972472230457   148.83722864   283.81196479
 Q    491 118 116     2.881445089247   128.09984256   244.60434785
 Q    492 491 118     1.573019657329    25.45858036   168.80875893
 Q    277 275 213     3.742516613015    98.74862293   106.71285188
 Q    494 277 275     2.904343696724   139.12715795   268.82552506
 Q    495 494 277     1.554177683578    27.04412500   183.40274030
 Q    328 326 327     3.782002537698   111.14907837   261.67594059
 Q    497 328 326     3.002286597948   119.03680463   295.67347371
 Q    498 497 328     1.620433273066    22.34986281   171.43444174
 Q    285 284  44     3.511332872267   113.00881522    11.94123509
 Q    500 285 284     2.919611587822    74.33800460    11.00541344
 Q    500 285 284     1.597461407932    99.64252679    19.05895609
 Q    294 293 253     4.001626162477   108.79830303   305.88096165
 Q    503 294 293     2.959458342103    74.36256091    83.38796219
 Q    504 503 294     1.565738173269    23.85814138    59.63898990
 Q    242 125  63     3.994346453048    71.98601940   159.59144621
 Q    506 242 125     3.142348078710    76.49525413   238.46929735
 Q    507 506 242     1.648291887507    20.06218714   201.54869776
 Q    367 366 365     3.560115644956   112.46309463   233.71853498
 Q    509 367 366     3.026277076392   156.02031739   200.33556914
 Q    510 509 367     1.601480185120    22.31800195   207.83561724
 Q    459 458 121     4.404359366884   146.06812448   358.28863092
 Q    512 459 458     2.858550439551    64.31444262   350.26503018
 Q    513 512 459     1.584329981713    25.99653622    36.48906602
 Q    331 330 329     3.422126547324   104.30373708   118.34279216
 Q    515 331 330     3.049200628474   142.30714853   115.02660477
 Q    516 515 331     1.652727295216    22.75133234   185.39425072
 Q    356 173  96     4.479368497430   117.92005035     7.31315496
 Q    518 356 173     2.886088839382   108.34992518   323.16180369
 Q    518 356 173     1.591302011906    89.25078951   340.10447955
 Q    487 486 485     4.152756485496    86.72290055   120.33515266
 Q    521 487 486     2.831942348520   118.70614240   278.33738879
 Q    521 487 486     1.533940884474   142.26910521   291.64295740
 Q    393 392 360     3.402241855185   130.19930307   179.12533400
 Q    524 393 392     2.944942804533   107.11720466   222.37405601
 Q    524 393 392     1.613033743568    88.18027998   205.08349459
 Q    205 204 203     4.124757486003    93.51176563   190.50627513
 Q    527 205 204     2.841886748297   125.81430054   264.16542725
 Q    527 205 204     1.576194729072   152.39270355   260.44306184
 Q     83  31  29     4.214640059685   137.47641320   192.58482042
 Q    530  83  31     2.921812392548   110.65532695    52.17208239
 Q    530  83  31     1.598690439447   132.50793692    64.11923926
 Q    416 135 134     4.484587281506   112.31468511    67.52259356
 Q    533 416 135     2.777961692520    64.07673910   334.40379313
 Q    533 416 135     1.522490788616    45.87325841   357.07622325
 Q    278 233 226     4.662724523454   132.23890577   225.80584205
 Q    536 278 233     2.774746085825    61.96208375   286.23556767
 Q    536 278 233     1.548307411769    54.63078452   255.52758854
 Q    394 392 360     3.724870240064    98.00088732   255.47514162
 Q    539 394 392     2.942516586619   149.68604676   177.63508450
 Q    539 394 392     1.584893379185   168.33308982   134.77943283
 Q    361 360 359     4.349244827543   133.45608697   153.58676960
 Q    542 361 360     2.916429715674   163.23032224    64.02319502
 Q    543 542 361     1.581622880237    22.81797322   237.65264520
 Q    486 485 154     4.271867934971   145.90236044   272.82618131
 Q    545 486 485     3.105309395981    54.93728075    82.02857292
 Q    546 545 486     1.635022677247    20.56173226    76.66098230
 Q    114 113 115     4.003410571458   156.21847173    23.38996052
 Q    548 114 113     2.747131480513    74.86303908   205.90662025
 Q    548 114 113     1.509180296879    69.12767044   177.96592290
 Q    478 476  74     6.030832322747   140.56297156   144.02208477
 Q    551 478 476     2.910423654870    43.39685897   276.23155411
 Q    552 551 478     1.556588419699    23.86014493   142.18445060
 Q    522 521 487     4.027467046750   143.16586374   350.99152541
 Q    554 522 521     2.782264778859   106.18225409   128.96484428
 Q    555 554 522     1.562541854038    27.62659904    18.23734535
 Q    182 125  63     3.708343791248    37.11314338   257.79484253
 Q    557 182 125     2.946882340632    82.55914032   132.64812508
 Q    558 557 182     1.557047184348    24.70378203   318.34367271
 Q    148 147 146     3.950431691605   121.87410847   209.97728435
 Q    560 148 147     3.024034208905   134.29520674   219.45426845
 Q    561 560 148     1.636769030404    23.21679366   180.33457566
 Q    472 470 471     3.741944056351   119.97324042   181.62705247
 Q    563 472 470     3.081238880719   146.89268419   199.21301199
 Q    564 563 472     1.608155829669    22.01488098   163.32541393
 Q    363 362 161     3.582215023184    92.49949300   119.67839942
 Q    566 363 362     2.763268153161   115.93058420   136.88142327
 Q    566 363 362     1.558078910922   140.22956207   118.30803981
 Q    237 236 176     4.175097472766    91.68725768   144.14207089
 Q    569 237 236     2.935225900027   127.54437839   122.34564747
 Q    569 237 236     1.588943943909   143.20385698    98.77432389
 Q     74  48  47     3.481458206770    99.54863959    61.49834631
 Q    572  74  48     2.981338699240   135.56236947    42.46695342
 Q    572  74  48     1.618338335832   160.23690068    44.60782877
 Q    322 320 202     3.879649634126   102.27588304   259.28583214
 Q    575 322 320     2.991263966334   150.39863457   108.03227855
 Q    576 575 322     1.627908852951    23.63696742   242.79371430
 Q    132 131  73     4.539592614008   171.17254492   269.71959221
 Q    578 132 133     2.924194728503    67.51905075   212.29380935
 Q    578 132 133     1.614693300655    57.93165816   186.02277414
 Q    439 437 272     4.153530347136   108.03205269   293.77542197
 Q    581 439 437     2.849290939077   169.26204015    97.08142291
 Q    582 581 439     1.574381186427    27.25578038   172.34551549
 Q    216 215 106     5.138039907697   101.02953123   197.24342297
 Q    584 216 215     3.087028294115   102.72551000   359.93191451
 Q    585 584 216     1.624944724718    21.90275873   239.17397200
 Q    526 524 393     3.703525756017   108.76717909   259.74886379
 Q    587 526 524     2.822848584557   141.44880773   213.70931184
 Q    588 587 526     1.552108358132    25.43362121   183.21740255
 Q    555 554 522     4.196809038845   168.98025088   203.71578191
 Q    590 555 556     3.060481338696    71.85185945   192.79437488
 Q    591 590 555     1.669067913011    24.19239307    54.73567067
 Q    474 473 451     3.781813687797   116.85909233    10.28901959
 Q    593 474 473     2.690455068144    89.11918295   192.30488687
 Q    593 474 473     1.485449756051    65.41030986   174.80596421
 Q    238 236 176     3.877347799627   111.99182600   268.64586691
 Q    596 238 236     2.708775917340   150.60679603   127.80281059
 Q    596 238 236     1.490489667917   170.75400840    61.79248582
 Q     42  41  31     4.072874966576   163.32914462   129.73687329
 Q    599  42  41     2.859736987678    67.44972957   138.27740922
 Q    600 599  42     1.536848170515    24.75779642    52.16757657
 Q    108 107  76     4.040347608822   150.53541494    21.57100980
 Q    602 108 107     2.886645587387    83.55685535   327.75887369
 Q    603 602 108     1.565852206856    25.26170277    72.93268215
 Q    103 102 101     3.559262928641    98.24433884   204.42055266
 Q    605 103 102     2.883427337372   134.57994918   341.30780060
 Q    606 605 103     1.569383138302    25.67203218   154.11489641
 Q    359  84  83     4.384286809564   169.53289597    64.67216122
 Q    608 359 361     2.713846747661    73.20382652   239.51785056
 Q    609 608 359     1.514141222247    26.43091189   288.45980010
 Q    397 396 395     3.906983075124   114.14033870   135.35157551
 Q    611 397 396     2.998001525886   161.03147929     2.72526999
 Q    611 397 396     1.622195332331   175.17482551   223.36081825
 Q    432 431 251     4.424704057356   136.48857352   208.76376570
 Q    614 432 431     2.882622213469    92.62211704   160.08143386
 Q    614 432 431     1.597349630903    69.01477833   171.57073174
 Q    203 127 126     3.905520367602    47.77708831    94.65195969
 Q    617 203 127     2.936442271511    94.70819317   212.39823940
 Q    618 617 203     1.568131137195    23.93168830   357.60956805
 Q    239 150 149     4.108796555129    82.68283723    65.90048683
 Q    620 239 150     2.894860602833    77.65871175   271.11485458
 Q    620 239 150     1.576194729072    56.72169426   256.60834096
 Q    460 458 121     3.719689611354   139.93910369   242.54139535
 Q    623 460 458     2.763203535714   146.20915142   291.41083024
 Q    624 623 460     1.549575429815    27.32846553   196.72120748
 Q     92  40  38     3.260092520156   138.51823648   173.04973336
 Q    626  92  40     2.815248009146   130.04588080   132.38568656
 Q    627 626  92     1.534057281703    25.74789610   195.26558244
 Q    419  64  62     4.109100738220    68.62411129   192.89262046
 Q    629 419  64     3.041930845435    87.27188070   278.81775388
 Q    629 419  64     1.623405638645    78.42545191   297.75085354
 Q    400 398  56     3.656412535184   126.34686691   187.72403150
 Q    632 400 398     2.826514869505   114.12307602   235.57996467
 Q    633 632 400     1.569496907061    26.36997832   160.62204641

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    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
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
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Atom 185Q    basis set group =>   4
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Atom 187Q    basis set group =>   4
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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 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
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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
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Atom 274Q    basis set group =>   4
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
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
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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
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Atom 305Q    basis set group =>   4
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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 319Q    basis set group =>   4
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Atom 323Q    basis set group =>   4
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 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
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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
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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
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Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    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 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
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Atom 377Q    basis set group =>   4
Atom 378Q    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
Atom 386Q    basis set group =>   4
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Atom 388Q    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 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
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Atom 404Q    basis set group =>   4
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Atom 406Q    basis set group =>   4
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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
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Atom 418Q    basis set group =>   4
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Atom 420Q    basis set group =>   4
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Atom 422Q    basis set group =>   4
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 436Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
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Atom 445Q    basis set group =>   4
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Atom 470Q    basis set group =>   4
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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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
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 final083.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    634
Number of basis functions                   ...   2692
Number of shells                            ...   1076
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  3.0 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    218301
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    259656
          la=0 lb=0:  57260 shell pairs
          la=1 lb=0:  62708 shell pairs
          la=1 lb=1:  17216 shell pairs
          la=2 lb=0:  32653 shell pairs
          la=2 lb=1:  18566 shell pairs
          la=2 lb=2:   4940 shell pairs
          la=3 lb=0:  12793 shell pairs
          la=3 lb=1:   7492 shell pairs
          la=3 lb=2:   3861 shell pairs
          la=3 lb=3:    812 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4703.354064783066 Eh

SHARK setup successfully completed in   8.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 314.1 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final083.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4703.3540647831 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.395e-06
Time for diagonalization                   ...    0.969 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.075 sec
Total time needed                          ...    2.076 sec

Time for model grid setup =    1.836 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    329.948390279
     EX              =   -285.917888287
     EC              =    -11.239434710
     EX+EC           =   -297.157322996
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.5 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   426772
Total number of batches                      ...     6853
Average number of points per batch           ...       62
Average number of grid points per atom       ...      673
Time for grid setup =    6.449 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                  ...    54310
Total number of batches                      ...     1080
Average number of points per batch           ...       50
Average number of grid points per atom       ...       86
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                  ...   118644
Total number of batches                      ...     2035
Average number of points per batch           ...       58
Average number of grid points per atom       ...      187
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                  ...   253495
Total number of batches                      ...     4144
Average number of points per batch           ...       61
Average number of grid points per atom       ...      400
UseSFitting                                  ... on

Time for X-Grid setup             =   11.561 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.192 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2618.4880800107   0.000000000000 0.68691618  0.00091506  0.3964713 0.7000
  1  -2620.0407191429  -1.552639132211 0.52422904  0.00064532  0.1542508 0.7000
                               ***Turning on DIIS***
  2  -2620.5336283930  -0.492909250179 0.14973414  0.00053618  0.0348873 0.0000
  3  -2621.4286743411  -0.895045948058 0.52629283  0.00056571  0.0915221 0.0000
  4  -2621.5952619109  -0.166587569776 0.12463213  0.00013915  0.0167571 0.0000
  5  -2621.6005599961  -0.005298085199 0.02854458  0.00003637  0.0043393 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  -2621.60088857  -0.0003285740  0.000197  0.000197  0.002468  0.000009
               *** Restarting incremental Fock matrix formation ***
  7  -2621.60094866  -0.0000600908  0.000095  0.000224  0.020098  0.000045
  8  -2621.60095048  -0.0000018211  0.000108  0.000087  0.003727  0.000009
  9  -2621.60095702  -0.0000065421  0.000014  0.000043  0.004244  0.000010
 10  -2621.60095711  -0.0000000894  0.000018  0.000014  0.000916  0.000001
 11  -2621.60095732  -0.0000002027  0.000003  0.000009  0.002179  0.000003
 12  -2621.60095733  -0.0000000155  0.000003  0.000003  0.001345  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.123303061 Eh
New exchange energy                            =    -58.123197058 Eh
Exchange energy change after final integration =      0.000106003 Eh
Total energy after final integration           =  -2621.600851274 Eh
Final COS-X integration done in                =    71.523 sec

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

Total Energy       :        -2621.60085127 Eh          -71337.38589 eV

Components:
Nuclear Repulsion  :         4703.35406478 Eh          127984.77072 eV
Electronic Energy  :        -7324.95491606 Eh         -199322.15661 eV
One Electron Energy:       -13095.08735847 Eh         -356335.44277 eV
Two Electron Energy:         5770.13244241 Eh          157013.28616 eV
Max COSX asymmetry :            0.00001513 Eh               0.00041 eV

Virial components:
Potential Energy   :        -5057.03202859 Eh         -137608.83740 eV
Kinetic Energy     :         2435.43117732 Eh           66271.45151 eV
Virial Ratio       :            2.07644218


DFT components:
N(Alpha)           :      165.000130562997 electrons
N(Beta)            :      165.000130562997 electrons
N(Total)           :      330.000261125995 electrons
E(X)               :     -231.499365171685 Eh       
E(C)               :      -13.351932717709 Eh       
E(XC)              :     -244.851297889394 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    5.4243e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    9.1038e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0122e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1527e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1060e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final083.orca.gbw) ****
             **** DENSITY final083.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final083.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final083.orca.gbw) ****
             **** DENSITY final083.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.173999      -521.7510 
   1   2.0000     -19.171882      -521.6934 
   2   2.0000     -19.162290      -521.4324 
   3   2.0000     -19.160690      -521.3889 
   4   2.0000     -19.158156      -521.3199 
   5   2.0000     -19.154918      -521.2318 
   6   2.0000     -19.151557      -521.1404 
   7   2.0000     -19.151320      -521.1339 
   8   2.0000     -19.150930      -521.1233 
   9   2.0000     -19.150165      -521.1025 
  10   2.0000     -19.149347      -521.0802 
  11   2.0000     -19.147496      -521.0299 
  12   2.0000     -19.146943      -521.0148 
  13   2.0000     -19.145198      -520.9673 
  14   2.0000     -19.143320      -520.9162 
  15   2.0000     -19.143288      -520.9154 
  16   2.0000     -19.140362      -520.8357 
  17   2.0000     -19.137999      -520.7714 
  18   2.0000     -19.137724      -520.7639 
  19   2.0000     -19.137251      -520.7511 
  20   2.0000     -19.136615      -520.7338 
  21   2.0000     -19.126955      -520.4709 
  22   2.0000     -19.125121      -520.4210 
  23   2.0000     -19.123713      -520.3827 
  24   2.0000     -19.123525      -520.3776 
  25   2.0000     -19.117093      -520.2025 
  26   2.0000     -19.114489      -520.1317 
  27   2.0000     -19.113567      -520.1066 
  28   2.0000     -19.109233      -519.9887 
  29   2.0000     -19.107420      -519.9393 
  30   2.0000     -10.227651      -278.3085 
  31   2.0000     -10.224265      -278.2164 
  32   2.0000     -10.180339      -277.0211 
  33   2.0000     -10.172600      -276.8105 
  34   2.0000      -1.062181       -28.9034 
  35   2.0000      -1.056077       -28.7373 
  36   2.0000      -1.052472       -28.6392 
  37   2.0000      -1.047495       -28.5038 
  38   2.0000      -1.039721       -28.2923 
  39   2.0000      -1.038225       -28.2515 
  40   2.0000      -1.037234       -28.2246 
  41   2.0000      -1.036142       -28.1949 
  42   2.0000      -1.033913       -28.1342 
  43   2.0000      -1.031462       -28.0675 
  44   2.0000      -1.029716       -28.0200 
  45   2.0000      -1.027417       -27.9574 
  46   2.0000      -1.026313       -27.9274 
  47   2.0000      -1.025220       -27.8977 
  48   2.0000      -1.024685       -27.8831 
  49   2.0000      -1.023062       -27.8389 
  50   2.0000      -1.022635       -27.8273 
  51   2.0000      -1.022210       -27.8158 
  52   2.0000      -1.020337       -27.7648 
  53   2.0000      -1.012974       -27.5644 
  54   2.0000      -1.012529       -27.5523 
  55   2.0000      -1.010074       -27.4855 
  56   2.0000      -1.008899       -27.4535 
  57   2.0000      -1.006407       -27.3857 
  58   2.0000      -1.002082       -27.2680 
  59   2.0000      -1.001745       -27.2589 
  60   2.0000      -1.000635       -27.2287 
  61   2.0000      -0.990262       -26.9464 
  62   2.0000      -0.988853       -26.9081 
  63   2.0000      -0.979238       -26.6464 
  64   2.0000      -0.799701       -21.7610 
  65   2.0000      -0.727746       -19.8030 
  66   2.0000      -0.629350       -17.1255 
  67   2.0000      -0.591938       -16.1075 
  68   2.0000      -0.584407       -15.9025 
  69   2.0000      -0.582586       -15.8530 
  70   2.0000      -0.576666       -15.6919 
  71   2.0000      -0.570248       -15.5172 
  72   2.0000      -0.566417       -15.4130 
  73   2.0000      -0.562500       -15.3064 
  74   2.0000      -0.559133       -15.2148 
  75   2.0000      -0.555463       -15.1149 
  76   2.0000      -0.552942       -15.0463 
  77   2.0000      -0.551493       -15.0069 
  78   2.0000      -0.550217       -14.9722 
  79   2.0000      -0.549591       -14.9551 
  80   2.0000      -0.543494       -14.7892 
  81   2.0000      -0.541133       -14.7250 
  82   2.0000      -0.540839       -14.7170 
  83   2.0000      -0.537799       -14.6343 
  84   2.0000      -0.537029       -14.6133 
  85   2.0000      -0.534805       -14.5528 
  86   2.0000      -0.533624       -14.5207 
  87   2.0000      -0.532632       -14.4937 
  88   2.0000      -0.527463       -14.3530 
  89   2.0000      -0.525363       -14.2959 
  90   2.0000      -0.524246       -14.2654 
  91   2.0000      -0.523450       -14.2438 
  92   2.0000      -0.520466       -14.1626 
  93   2.0000      -0.519164       -14.1272 
  94   2.0000      -0.517249       -14.0751 
  95   2.0000      -0.505166       -13.7463 
  96   2.0000      -0.501057       -13.6345 
  97   2.0000      -0.497158       -13.5283 
  98   2.0000      -0.488243       -13.2858 
  99   2.0000      -0.461273       -12.5519 
 100   2.0000      -0.457886       -12.4597 
 101   2.0000      -0.453263       -12.3339 
 102   2.0000      -0.438457       -11.9310 
 103   2.0000      -0.435478       -11.8500 
 104   2.0000      -0.433711       -11.8019 
 105   2.0000      -0.432181       -11.7602 
 106   2.0000      -0.429972       -11.7001 
 107   2.0000      -0.428750       -11.6669 
 108   2.0000      -0.426270       -11.5994 
 109   2.0000      -0.422423       -11.4947 
 110   2.0000      -0.422014       -11.4836 
 111   2.0000      -0.418725       -11.3941 
 112   2.0000      -0.417522       -11.3613 
 113   2.0000      -0.417447       -11.3593 
 114   2.0000      -0.415588       -11.3087 
 115   2.0000      -0.413586       -11.2542 
 116   2.0000      -0.412960       -11.2372 
 117   2.0000      -0.409395       -11.1402 
 118   2.0000      -0.408619       -11.1191 
 119   2.0000      -0.406789       -11.0693 
 120   2.0000      -0.406091       -11.0503 
 121   2.0000      -0.404631       -11.0106 
 122   2.0000      -0.396442       -10.7877 
 123   2.0000      -0.394738       -10.7414 
 124   2.0000      -0.392894       -10.6912 
 125   2.0000      -0.392092       -10.6694 
 126   2.0000      -0.388892       -10.5823 
 127   2.0000      -0.382487       -10.4080 
 128   2.0000      -0.379680       -10.3316 
 129   2.0000      -0.372622       -10.1396 
 130   2.0000      -0.365973        -9.9586 
 131   2.0000      -0.364952        -9.9309 
 132   2.0000      -0.361345        -9.8327 
 133   2.0000      -0.361091        -9.8258 
 134   2.0000      -0.358060        -9.7433 
 135   2.0000      -0.354533        -9.6473 
 136   2.0000      -0.353606        -9.6221 
 137   2.0000      -0.352138        -9.5822 
 138   2.0000      -0.349892        -9.5210 
 139   2.0000      -0.348538        -9.4842 
 140   2.0000      -0.347854        -9.4656 
 141   2.0000      -0.342975        -9.3328 
 142   2.0000      -0.342176        -9.3111 
 143   2.0000      -0.340132        -9.2555 
 144   2.0000      -0.337410        -9.1814 
 145   2.0000      -0.337140        -9.1740 
 146   2.0000      -0.334788        -9.1100 
 147   2.0000      -0.334112        -9.0917 
 148   2.0000      -0.332778        -9.0553 
 149   2.0000      -0.330288        -8.9876 
 150   2.0000      -0.328207        -8.9310 
 151   2.0000      -0.327789        -8.9196 
 152   2.0000      -0.325742        -8.8639 
 153   2.0000      -0.324066        -8.8183 
 154   2.0000      -0.322918        -8.7870 
 155   2.0000      -0.322502        -8.7757 
 156   2.0000      -0.319135        -8.6841 
 157   2.0000      -0.315623        -8.5886 
 158   2.0000      -0.313021        -8.5177 
 159   2.0000      -0.311212        -8.4685 
 160   2.0000      -0.306207        -8.3323 
 161   2.0000      -0.302235        -8.2242 
 162   2.0000      -0.296907        -8.0792 
 163   2.0000      -0.294584        -8.0160 
 164   2.0000      -0.291392        -7.9292 
 165   0.0000      -0.036388        -0.9902 
 166   0.0000      -0.024084        -0.6553 
 167   0.0000      -0.015169        -0.4128 
 168   0.0000      -0.013169        -0.3584 
 169   0.0000      -0.000254        -0.0069 
 170   0.0000       0.002731         0.0743 
 171   0.0000       0.009210         0.2506 
 172   0.0000       0.012750         0.3469 
 173   0.0000       0.015568         0.4236 
 174   0.0000       0.026060         0.7091 
 175   0.0000       0.028097         0.7646 
 176   0.0000       0.032234         0.8771 
 177   0.0000       0.033204         0.9035 
 178   0.0000       0.034993         0.9522 
 179   0.0000       0.042036         1.1439 
 180   0.0000       0.046319         1.2604 
 181   0.0000       0.047818         1.3012 
 182   0.0000       0.049321         1.3421 
 183   0.0000       0.054606         1.4859 
 184   0.0000       0.056890         1.5480 
 185   0.0000       0.058653         1.5960 
 186   0.0000       0.061551         1.6749 
 187   0.0000       0.064059         1.7431 
 188   0.0000       0.066423         1.8075 
 189   0.0000       0.068919         1.8754 
 190   0.0000       0.070247         1.9115 
 191   0.0000       0.072034         1.9601 
 192   0.0000       0.076884         2.0921 
 193   0.0000       0.079974         2.1762 
 194   0.0000       0.081199         2.2095 
 195   0.0000       0.082588         2.2473 
 196   0.0000       0.085039         2.3140 
 197   0.0000       0.088128         2.3981 
 198   0.0000       0.091251         2.4831 
 199   0.0000       0.092487         2.5167 
 200   0.0000       0.094097         2.5605 
 201   0.0000       0.096295         2.6203 
 202   0.0000       0.098497         2.6803 
 203   0.0000       0.099733         2.7139 
 204   0.0000       0.103408         2.8139 
 205   0.0000       0.106011         2.8847 
 206   0.0000       0.107629         2.9287 
 207   0.0000       0.110296         3.0013 
 208   0.0000       0.111722         3.0401 
 209   0.0000       0.115124         3.1327 
 210   0.0000       0.116053         3.1580 
 211   0.0000       0.116744         3.1768 
 212   0.0000       0.118173         3.2156 
 213   0.0000       0.119137         3.2419 
 214   0.0000       0.120217         3.2713 
 215   0.0000       0.122184         3.3248 
 216   0.0000       0.124659         3.3922 
 217   0.0000       0.126162         3.4330 
 218   0.0000       0.128014         3.4834 
 219   0.0000       0.128177         3.4879 
 220   0.0000       0.128347         3.4925 
 221   0.0000       0.131880         3.5886 
 222   0.0000       0.133410         3.6303 
 223   0.0000       0.135635         3.6908 
 224   0.0000       0.136367         3.7107 
 225   0.0000       0.136896         3.7251 
 226   0.0000       0.139224         3.7885 
 227   0.0000       0.139863         3.8059 
 228   0.0000       0.141398         3.8476 
 229   0.0000       0.144969         3.9448 
 230   0.0000       0.145405         3.9567 
 231   0.0000       0.146498         3.9864 
 232   0.0000       0.147937         4.0256 
 233   0.0000       0.149543         4.0693 
 234   0.0000       0.151071         4.1109 
 235   0.0000       0.152343         4.1455 
 236   0.0000       0.154077         4.1926 
 237   0.0000       0.154327         4.1995 
 238   0.0000       0.155240         4.2243 
 239   0.0000       0.157086         4.2745 
 240   0.0000       0.157514         4.2862 
 241   0.0000       0.158036         4.3004 
 242   0.0000       0.160670         4.3720 
 243   0.0000       0.161266         4.3883 
 244   0.0000       0.163697         4.4544 
 245   0.0000       0.164737         4.4827 
 246   0.0000       0.165418         4.5012 
 247   0.0000       0.166639         4.5345 
 248   0.0000       0.168832         4.5942 
 249   0.0000       0.169931         4.6241 
 250   0.0000       0.172280         4.6880 
 251   0.0000       0.173225         4.7137 
 252   0.0000       0.174244         4.7414 
 253   0.0000       0.174758         4.7554 
 254   0.0000       0.176152         4.7933 
 255   0.0000       0.177257         4.8234 
 256   0.0000       0.179045         4.8721 
 257   0.0000       0.180492         4.9114 
 258   0.0000       0.182616         4.9692 
 259   0.0000       0.183173         4.9844 
 260   0.0000       0.184517         5.0210 
 261   0.0000       0.186042         5.0625 
 262   0.0000       0.188028         5.1165 
 263   0.0000       0.189785         5.1643 
 264   0.0000       0.191468         5.2101 
 265   0.0000       0.193726         5.2716 
 266   0.0000       0.193761         5.2725 
 267   0.0000       0.195291         5.3141 
 268   0.0000       0.196309         5.3418 
 269   0.0000       0.196941         5.3590 
 270   0.0000       0.197981         5.3873 
 271   0.0000       0.201839         5.4923 
 272   0.0000       0.203485         5.5371 
 273   0.0000       0.204603         5.5675 
 274   0.0000       0.205259         5.5854 
 275   0.0000       0.207009         5.6330 
 276   0.0000       0.209769         5.7081 
 277   0.0000       0.210693         5.7332 
 278   0.0000       0.212519         5.7829 
 279   0.0000       0.212592         5.7849 
 280   0.0000       0.216109         5.8806 
 281   0.0000       0.217366         5.9148 
 282   0.0000       0.217751         5.9253 
 283   0.0000       0.220622         6.0034 
 284   0.0000       0.222583         6.0568 
 285   0.0000       0.223580         6.0839 
 286   0.0000       0.224739         6.1155 
 287   0.0000       0.227256         6.1840 
 288   0.0000       0.228213         6.2100 
 289   0.0000       0.228904         6.2288 
 290   0.0000       0.231231         6.2921 
 291   0.0000       0.232387         6.3236 
 292   0.0000       0.234594         6.3836 
 293   0.0000       0.236784         6.4432 
 294   0.0000       0.237328         6.4580 
 295   0.0000       0.239781         6.5248 
 296   0.0000       0.241212         6.5637 
 297   0.0000       0.241991         6.5849 
 298   0.0000       0.244253         6.6464 
 299   0.0000       0.246001         6.6940 
 300   0.0000       0.247214         6.7270 
 301   0.0000       0.247900         6.7457 
 302   0.0000       0.248583         6.7643 
 303   0.0000       0.250459         6.8153 
 304   0.0000       0.252940         6.8828 
 305   0.0000       0.253738         6.9046 
 306   0.0000       0.254707         6.9309 
 307   0.0000       0.256453         6.9784 
 308   0.0000       0.259082         7.0500 
 309   0.0000       0.260438         7.0869 
 310   0.0000       0.260879         7.0989 
 311   0.0000       0.261892         7.1264 
 312   0.0000       0.265544         7.2258 
 313   0.0000       0.266563         7.2536 
 314   0.0000       0.268420         7.3041 
 315   0.0000       0.271051         7.3757 
 316   0.0000       0.274112         7.4590 
 317   0.0000       0.274719         7.4755 
 318   0.0000       0.275415         7.4944 
 319   0.0000       0.278492         7.5781 
 320   0.0000       0.280733         7.6391 
 321   0.0000       0.281883         7.6704 
 322   0.0000       0.282820         7.6959 
 323   0.0000       0.284614         7.7448 
 324   0.0000       0.286648         7.8001 
 325   0.0000       0.289135         7.8678 
 326   0.0000       0.291987         7.9454 
 327   0.0000       0.294177         8.0050 
 328   0.0000       0.294274         8.0076 
 329   0.0000       0.296633         8.0718 
 330   0.0000       0.298232         8.1153 
 331   0.0000       0.300420         8.1748 
 332   0.0000       0.303303         8.2533 
 333   0.0000       0.305402         8.3104 
 334   0.0000       0.307988         8.3808 
 335   0.0000       0.308493         8.3945 
 336   0.0000       0.311328         8.4717 
 337   0.0000       0.312903         8.5145 
 338   0.0000       0.315087         8.5740 
 339   0.0000       0.317197         8.6314 
 340   0.0000       0.320406         8.7187 
 341   0.0000       0.322125         8.7655 
 342   0.0000       0.322702         8.7812 
 343   0.0000       0.326630         8.8880 
 344   0.0000       0.328254         8.9323 
 345   0.0000       0.331363         9.0168 
 346   0.0000       0.332633         9.0514 
 347   0.0000       0.334052         9.0900 
 348   0.0000       0.335534         9.1303 
 349   0.0000       0.339475         9.2376 
 350   0.0000       0.340576         9.2675 
 351   0.0000       0.342800         9.3281 
 352   0.0000       0.343382         9.3439 
 353   0.0000       0.345897         9.4123 
 354   0.0000       0.348632         9.4868 
 355   0.0000       0.349955         9.5228 
 356   0.0000       0.351377         9.5615 
 357   0.0000       0.353449         9.6178 
 358   0.0000       0.358416         9.7530 
 359   0.0000       0.360165         9.8006 
 360   0.0000       0.360994         9.8231 
 361   0.0000       0.363195         9.8830 
 362   0.0000       0.366075         9.9614 
 363   0.0000       0.369651        10.0587 
 364   0.0000       0.372496        10.1361 
 365   0.0000       0.376076        10.2335 
 366   0.0000       0.377546        10.2736 
 367   0.0000       0.379476        10.3261 
 368   0.0000       0.382195        10.4000 
 369   0.0000       0.382562        10.4100 
 370   0.0000       0.386000        10.5036 
 371   0.0000       0.391415        10.6510 
 372   0.0000       0.393325        10.7029 
 373   0.0000       0.394415        10.7326 
 374   0.0000       0.397578        10.8186 
 375   0.0000       0.402191        10.9442 
 376   0.0000       0.402728        10.9588 
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 1266   0.0000       2.460372        66.9501 
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 1300   0.0000       2.587685        70.4145 
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 1303   0.0000       2.601011        70.7771 
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 1305   0.0000       2.606592        70.9290 
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 1350   0.0000       2.970637        80.8351 
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 1386   0.0000       3.308810        90.0373 
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 1700   0.0000       4.165252       113.3423 
 1701   0.0000       4.167220       113.3958 
 1702   0.0000       4.170955       113.4974 
 1703   0.0000       4.173021       113.5537 
 1704   0.0000       4.176734       113.6547 
 1705   0.0000       4.178930       113.7145 
 1706   0.0000       4.182222       113.8041 
 1707   0.0000       4.184270       113.8598 
 1708   0.0000       4.187169       113.9387 
 1709   0.0000       4.190582       114.0315 
 1710   0.0000       4.191999       114.0701 
 1711   0.0000       4.197287       114.2140 
 1712   0.0000       4.202636       114.3595 
 1713   0.0000       4.203093       114.3720 
 1714   0.0000       4.208253       114.5124 
 1715   0.0000       4.211376       114.5974 
 1716   0.0000       4.213956       114.6676 
 1717   0.0000       4.214986       114.6956 
 1718   0.0000       4.219651       114.8225 
 1719   0.0000       4.220053       114.8335 
 1720   0.0000       4.225528       114.9825 
 1721   0.0000       4.228506       115.0635 
 1722   0.0000       4.230700       115.1232 
 1723   0.0000       4.233345       115.1952 
 1724   0.0000       4.234604       115.2294 
 1725   0.0000       4.238784       115.3432 
 1726   0.0000       4.240649       115.3939 
 1727   0.0000       4.242182       115.4357 
 1728   0.0000       4.245439       115.5243 
 1729   0.0000       4.249832       115.6438 
 1730   0.0000       4.252531       115.7173 
 1731   0.0000       4.253073       115.7320 
 1732   0.0000       4.258424       115.8776 
 1733   0.0000       4.260400       115.9314 
 1734   0.0000       4.260899       115.9450 
 1735   0.0000       4.268848       116.1613 
 1736   0.0000       4.269570       116.1809 
 1737   0.0000       4.273660       116.2922 
 1738   0.0000       4.276704       116.3750 
 1739   0.0000       4.278277       116.4178 
 1740   0.0000       4.283780       116.5676 
 1741   0.0000       4.288972       116.7089 
 1742   0.0000       4.291139       116.7678 
 1743   0.0000       4.292733       116.8112 
 1744   0.0000       4.297652       116.9450 
 1745   0.0000       4.299578       116.9975 
 1746   0.0000       4.302506       117.0771 
 1747   0.0000       4.306388       117.1828 
 1748   0.0000       4.308523       117.2409 
 1749   0.0000       4.313238       117.3692 
 1750   0.0000       4.313637       117.3800 
 1751   0.0000       4.316593       117.4605 
 1752   0.0000       4.319280       117.5336 
 1753   0.0000       4.323779       117.6560 
 1754   0.0000       4.327055       117.7451 
 1755   0.0000       4.329255       117.8050 
 1756   0.0000       4.332932       117.9051 
 1757   0.0000       4.337092       118.0183 
 1758   0.0000       4.339167       118.0747 
 1759   0.0000       4.346215       118.2665 
 1760   0.0000       4.351497       118.4103 
 1761   0.0000       4.353869       118.4748 
 1762   0.0000       4.357751       118.5804 
 1763   0.0000       4.364163       118.7549 
 1764   0.0000       4.366372       118.8150 
 1765   0.0000       4.367576       118.8478 
 1766   0.0000       4.371974       118.9674 
 1767   0.0000       4.373546       119.0102 
 1768   0.0000       4.382573       119.2559 
 1769   0.0000       4.388742       119.4237 
 1770   0.0000       4.393277       119.5471 
 1771   0.0000       4.400370       119.7402 
 1772   0.0000       4.407269       119.9279 
 1773   0.0000       4.410199       120.0076 
 1774   0.0000       4.413352       120.0934 
 1775   0.0000       4.417243       120.1993 
 1776   0.0000       4.422660       120.3467 
 1777   0.0000       4.427272       120.4722 
 1778   0.0000       4.441370       120.8558 
 1779   0.0000       4.444209       120.9331 
 1780   0.0000       4.446741       121.0020 
 1781   0.0000       4.450952       121.1166 
 1782   0.0000       4.457086       121.2835 
 1783   0.0000       4.464668       121.4898 
 1784   0.0000       4.467300       121.5614 
 1785   0.0000       4.480235       121.9134 
 1786   0.0000       4.486048       122.0716 
 1787   0.0000       4.494856       122.3112 
 1788   0.0000       4.501098       122.4811 
 1789   0.0000       4.506119       122.6177 
 1790   0.0000       4.513112       122.8080 
 1791   0.0000       4.518184       122.9460 
 1792   0.0000       4.525419       123.1429 
 1793   0.0000       4.528291       123.2211 
 1794   0.0000       4.539323       123.5213 
 1795   0.0000       4.543951       123.6472 
 1796   0.0000       4.546752       123.7234 
 1797   0.0000       4.551755       123.8596 
 1798   0.0000       4.559218       124.0626 
 1799   0.0000       4.565837       124.2427 
 1800   0.0000       4.578843       124.5966 
 1801   0.0000       4.586246       124.7981 
 1802   0.0000       4.591119       124.9307 
 1803   0.0000       4.599351       125.1547 
 1804   0.0000       4.610494       125.4579 
 1805   0.0000       4.618501       125.6758 
 1806   0.0000       4.625234       125.8590 
 1807   0.0000       4.627588       125.9231 
 1808   0.0000       4.636073       126.1540 
 1809   0.0000       4.639983       126.2604 
 1810   0.0000       4.644827       126.3922 
 1811   0.0000       4.645670       126.4151 
 1812   0.0000       4.648726       126.4983 
 1813   0.0000       4.651898       126.5846 
 1814   0.0000       4.655618       126.6858 
 1815   0.0000       4.660063       126.8068 
 1816   0.0000       4.664539       126.9286 
 1817   0.0000       4.666322       126.9771 
 1818   0.0000       4.673305       127.1671 
 1819   0.0000       4.674881       127.2100 
 1820   0.0000       4.677588       127.2836 
 1821   0.0000       4.682396       127.4145 
 1822   0.0000       4.689180       127.5991 
 1823   0.0000       4.689972       127.6206 
 1824   0.0000       4.694469       127.7430 
 1825   0.0000       4.703565       127.9905 
 1826   0.0000       4.709269       128.1457 
 1827   0.0000       4.711498       128.2064 
 1828   0.0000       4.712500       128.2336 
 1829   0.0000       4.716132       128.3325 
 1830   0.0000       4.720020       128.4383 
 1831   0.0000       4.726553       128.6160 
 1832   0.0000       4.727188       128.6333 
 1833   0.0000       4.730570       128.7254 
 1834   0.0000       4.734681       128.8372 
 1835   0.0000       4.738556       128.9427 
 1836   0.0000       4.742946       129.0621 
 1837   0.0000       4.745175       129.1228 
 1838   0.0000       4.745825       129.1405 
 1839   0.0000       4.747000       129.1724 
 1840   0.0000       4.750061       129.2557 
 1841   0.0000       4.751401       129.2922 
 1842   0.0000       4.756130       129.4209 
 1843   0.0000       4.759032       129.4998 
 1844   0.0000       4.760450       129.5384 
 1845   0.0000       4.765942       129.6879 
 1846   0.0000       4.769039       129.7722 
 1847   0.0000       4.774420       129.9186 
 1848   0.0000       4.777945       130.0145 
 1849   0.0000       4.778642       130.0335 
 1850   0.0000       4.780904       130.0950 
 1851   0.0000       4.782860       130.1482 
 1852   0.0000       4.784069       130.1811 
 1853   0.0000       4.786661       130.2517 
 1854   0.0000       4.791886       130.3938 
 1855   0.0000       4.792702       130.4161 
 1856   0.0000       4.795410       130.4897 
 1857   0.0000       4.800891       130.6389 
 1858   0.0000       4.805934       130.7761 
 1859   0.0000       4.807625       130.8221 
 1860   0.0000       4.812665       130.9593 
 1861   0.0000       4.815471       131.0356 
 1862   0.0000       4.816697       131.0690 
 1863   0.0000       4.817395       131.0880 
 1864   0.0000       4.820133       131.1625 
 1865   0.0000       4.820663       131.1769 
 1866   0.0000       4.824006       131.2679 
 1867   0.0000       4.827191       131.3546 
 1868   0.0000       4.827728       131.3692 
 1869   0.0000       4.828281       131.3842 
 1870   0.0000       4.830469       131.4437 
 1871   0.0000       4.836118       131.5975 
 1872   0.0000       4.840495       131.7166 
 1873   0.0000       4.843565       131.8001 
 1874   0.0000       4.845064       131.8409 
 1875   0.0000       4.848371       131.9309 
 1876   0.0000       4.852010       132.0299 
 1877   0.0000       4.852830       132.0522 
 1878   0.0000       4.855973       132.1378 
 1879   0.0000       4.856700       132.1575 
 1880   0.0000       4.859210       132.2258 
 1881   0.0000       4.860590       132.2634 
 1882   0.0000       4.866628       132.4277 
 1883   0.0000       4.870651       132.5372 
 1884   0.0000       4.872414       132.5851 
 1885   0.0000       4.875193       132.6608 
 1886   0.0000       4.876915       132.7076 
 1887   0.0000       4.879070       132.7663 
 1888   0.0000       4.883143       132.8771 
 1889   0.0000       4.887386       132.9925 
 1890   0.0000       4.887868       133.0057 
 1891   0.0000       4.894564       133.1879 
 1892   0.0000       4.896587       133.2429 
 1893   0.0000       4.899483       133.3217 
 1894   0.0000       4.903041       133.4185 
 1895   0.0000       4.905843       133.4948 
 1896   0.0000       4.909561       133.5959 
 1897   0.0000       4.914670       133.7350 
 1898   0.0000       4.919770       133.8738 
 1899   0.0000       4.920483       133.8931 
 1900   0.0000       4.924086       133.9912 
 1901   0.0000       4.933235       134.2402 
 1902   0.0000       4.938260       134.3769 
 1903   0.0000       4.942871       134.5023 
 1904   0.0000       4.943596       134.5221 
 1905   0.0000       4.949924       134.6943 
 1906   0.0000       4.957198       134.8922 
 1907   0.0000       4.959285       134.9490 
 1908   0.0000       4.965457       135.1170 
 1909   0.0000       4.968482       135.1993 
 1910   0.0000       4.970784       135.2619 
 1911   0.0000       4.974715       135.3689 
 1912   0.0000       4.977942       135.4567 
 1913   0.0000       4.981211       135.5456 
 1914   0.0000       4.983217       135.6002 
 1915   0.0000       4.995962       135.9470 
 1916   0.0000       4.996749       135.9685 
 1917   0.0000       4.999552       136.0447 
 1918   0.0000       5.002863       136.1348 
 1919   0.0000       5.007549       136.2623 
 1920   0.0000       5.010009       136.3293 
 1921   0.0000       5.018633       136.5640 
 1922   0.0000       5.025280       136.7448 
 1923   0.0000       5.026687       136.7831 
 1924   0.0000       5.030820       136.8956 
 1925   0.0000       5.035569       137.0248 
 1926   0.0000       5.037008       137.0640 
 1927   0.0000       5.038714       137.1104 
 1928   0.0000       5.042524       137.2141 
 1929   0.0000       5.048778       137.3842 
 1930   0.0000       5.051805       137.4666 
 1931   0.0000       5.053694       137.5180 
 1932   0.0000       5.058588       137.6512 
 1933   0.0000       5.059150       137.6665 
 1934   0.0000       5.068283       137.9150 
 1935   0.0000       5.071146       137.9929 
 1936   0.0000       5.071925       138.0141 
 1937   0.0000       5.077741       138.1724 
 1938   0.0000       5.081360       138.2708 
 1939   0.0000       5.084029       138.3435 
 1940   0.0000       5.088376       138.4617 
 1941   0.0000       5.088768       138.4724 
 1942   0.0000       5.090043       138.5071 
 1943   0.0000       5.096631       138.6864 
 1944   0.0000       5.099392       138.7615 
 1945   0.0000       5.100359       138.7878 
 1946   0.0000       5.103241       138.8662 
 1947   0.0000       5.113060       139.1334 
 1948   0.0000       5.117424       139.2522 
 1949   0.0000       5.119552       139.3101 
 1950   0.0000       5.121139       139.3533 
 1951   0.0000       5.124617       139.4479 
 1952   0.0000       5.126692       139.5044 
 1953   0.0000       5.138446       139.8242 
 1954   0.0000       5.138987       139.8389 
 1955   0.0000       5.154221       140.2535 
 1956   0.0000       5.156860       140.3253 
 1957   0.0000       5.159895       140.4079 
 1958   0.0000       5.163277       140.4999 
 1959   0.0000       5.166346       140.5834 
 1960   0.0000       5.171263       140.7172 
 1961   0.0000       5.180219       140.9609 
 1962   0.0000       5.183375       141.0468 
 1963   0.0000       5.187152       141.1496 
 1964   0.0000       5.198879       141.4687 
 1965   0.0000       5.205349       141.6447 
 1966   0.0000       5.209594       141.7603 
 1967   0.0000       5.211798       141.8202 
 1968   0.0000       5.217628       141.9789 
 1969   0.0000       5.226471       142.2195 
 1970   0.0000       5.229391       142.2990 
 1971   0.0000       5.233781       142.4184 
 1972   0.0000       5.237338       142.5152 
 1973   0.0000       5.244941       142.7221 
 1974   0.0000       5.248469       142.8181 
 1975   0.0000       5.254367       142.9786 
 1976   0.0000       5.258444       143.0895 
 1977   0.0000       5.261337       143.1683 
 1978   0.0000       5.263848       143.2366 
 1979   0.0000       5.265317       143.2766 
 1980   0.0000       5.273341       143.4949 
 1981   0.0000       5.277204       143.6000 
 1982   0.0000       5.284619       143.8018 
 1983   0.0000       5.288290       143.9017 
 1984   0.0000       5.297009       144.1389 
 1985   0.0000       5.300007       144.2205 
 1986   0.0000       5.307945       144.4365 
 1987   0.0000       5.317438       144.6949 
 1988   0.0000       5.327147       144.9590 
 1989   0.0000       5.332478       145.1041 
 1990   0.0000       5.333588       145.1343 
 1991   0.0000       5.340727       145.3286 
 1992   0.0000       5.344379       145.4279 
 1993   0.0000       5.348626       145.5435 
 1994   0.0000       5.351670       145.6264 
 1995   0.0000       5.354016       145.6902 
 1996   0.0000       5.364951       145.9877 
 1997   0.0000       5.368116       146.0739 
 1998   0.0000       5.377494       146.3291 
 1999   0.0000       5.379963       146.3962 
 2000   0.0000       5.388463       146.6275 
 2001   0.0000       5.412436       147.2799 
 2002   0.0000       5.423153       147.5715 
 2003   0.0000       5.430223       147.7639 
 2004   0.0000       5.432792       147.8338 
 2005   0.0000       5.446597       148.2094 
 2006   0.0000       5.457500       148.5061 
 2007   0.0000       5.474726       148.9749 
 2008   0.0000       5.511136       149.9656 
 2009   0.0000       5.534478       150.6008 
 2010   0.0000       5.541631       150.7954 
 2011   0.0000       5.560450       151.3075 
 2012   0.0000       5.575557       151.7186 
 2013   0.0000       5.586403       152.0137 
 2014   0.0000       5.587286       152.0378 
 2015   0.0000       5.600426       152.3953 
 2016   0.0000       5.614333       152.7738 
 2017   0.0000       5.619783       152.9221 
 2018   0.0000       5.628882       153.1697 
 2019   0.0000       5.640847       153.4952 
 2020   0.0000       5.646923       153.6606 
 2021   0.0000       5.654868       153.8768 
 2022   0.0000       5.656027       153.9083 
 2023   0.0000       5.661482       154.0568 
 2024   0.0000       5.668981       154.2608 
 2025   0.0000       5.682552       154.6301 
 2026   0.0000       5.709908       155.3745 
 2027   0.0000       5.715526       155.5274 
 2028   0.0000       5.720930       155.6744 
 2029   0.0000       5.725347       155.7946 
 2030   0.0000       5.730231       155.9275 
 2031   0.0000       5.736254       156.0914 
 2032   0.0000       5.742509       156.2616 
 2033   0.0000       5.748990       156.4380 
 2034   0.0000       5.751020       156.4932 
 2035   0.0000       5.758156       156.6874 
 2036   0.0000       5.760508       156.7514 
 2037   0.0000       5.761218       156.7707 
 2038   0.0000       5.763817       156.8414 
 2039   0.0000       5.769128       156.9860 
 2040   0.0000       5.772207       157.0697 
 2041   0.0000       5.790606       157.5704 
 2042   0.0000       5.794993       157.6898 
 2043   0.0000       5.809177       158.0758 
 2044   0.0000       5.812477       158.1655 
 2045   0.0000       5.820552       158.3853 
 2046   0.0000       5.829942       158.6408 
 2047   0.0000       5.849220       159.1654 
 2048   0.0000       5.859805       159.4534 
 2049   0.0000       5.876492       159.9075 
 2050   0.0000       5.879213       159.9815 
 2051   0.0000       5.888076       160.2227 
 2052   0.0000       5.892969       160.3558 
 2053   0.0000       5.901157       160.5786 
 2054   0.0000       5.918164       161.0414 
 2055   0.0000       5.945434       161.7835 
 2056   0.0000       5.973568       162.5491 
 2057   0.0000       5.974110       162.5638 
 2058   0.0000       5.983488       162.8190 
 2059   0.0000       5.990630       163.0133 
 2060   0.0000       5.998360       163.2237 
 2061   0.0000       6.005255       163.4113 
 2062   0.0000       6.007391       163.4694 
 2063   0.0000       6.011097       163.5703 
 2064   0.0000       6.018255       163.7651 
 2065   0.0000       6.019142       163.7892 
 2066   0.0000       6.020119       163.8158 
 2067   0.0000       6.023139       163.8979 
 2068   0.0000       6.027923       164.0281 
 2069   0.0000       6.034326       164.2024 
 2070   0.0000       6.038293       164.3103 
 2071   0.0000       6.039784       164.3509 
 2072   0.0000       6.041544       164.3988 
 2073   0.0000       6.045925       164.5180 
 2074   0.0000       6.050613       164.6456 
 2075   0.0000       6.055214       164.7707 
 2076   0.0000       6.061059       164.9298 
 2077   0.0000       6.068458       165.1311 
 2078   0.0000       6.070148       165.1771 
 2079   0.0000       6.070806       165.1950 
 2080   0.0000       6.074113       165.2850 
 2081   0.0000       6.077130       165.3671 
 2082   0.0000       6.080937       165.4707 
 2083   0.0000       6.089493       165.7035 
 2084   0.0000       6.092800       165.7935 
 2085   0.0000       6.094345       165.8356 
 2086   0.0000       6.098695       165.9539 
 2087   0.0000       6.100063       165.9912 
 2088   0.0000       6.100571       166.0050 
 2089   0.0000       6.106305       166.1610 
 2090   0.0000       6.112399       166.3268 
 2091   0.0000       6.114099       166.3731 
 2092   0.0000       6.117031       166.4529 
 2093   0.0000       6.120179       166.5385 
 2094   0.0000       6.122407       166.5992 
 2095   0.0000       6.132979       166.8868 
 2096   0.0000       6.138137       167.0272 
 2097   0.0000       6.140256       167.0849 
 2098   0.0000       6.144611       167.2034 
 2099   0.0000       6.149656       167.3406 
 2100   0.0000       6.151539       167.3919 
 2101   0.0000       6.158413       167.5789 
 2102   0.0000       6.162558       167.6917 
 2103   0.0000       6.168144       167.8437 
 2104   0.0000       6.175614       168.0470 
 2105   0.0000       6.182266       168.2280 
 2106   0.0000       6.184236       168.2816 
 2107   0.0000       6.189219       168.4172 
 2108   0.0000       6.194976       168.5739 
 2109   0.0000       6.209459       168.9680 
 2110   0.0000       6.215689       169.1375 
 2111   0.0000       6.216765       169.1668 
 2112   0.0000       6.224532       169.3781 
 2113   0.0000       6.227557       169.4604 
 2114   0.0000       6.231685       169.5728 
 2115   0.0000       6.240861       169.8225 
 2116   0.0000       6.255181       170.2121 
 2117   0.0000       6.265649       170.4970 
 2118   0.0000       6.266546       170.5214 
 2119   0.0000       6.274898       170.7487 
 2120   0.0000       6.281915       170.9396 
 2121   0.0000       6.285254       171.0305 
 2122   0.0000       6.295660       171.3136 
 2123   0.0000       6.309961       171.7028 
 2124   0.0000       6.311506       171.7448 
 2125   0.0000       6.319894       171.9731 
 2126   0.0000       6.333839       172.3525 
 2127   0.0000       6.337359       172.4483 
 2128   0.0000       6.338705       172.4849 
 2129   0.0000       6.341480       172.5604 
 2130   0.0000       6.355302       172.9366 
 2131   0.0000       6.356389       172.9661 
 2132   0.0000       6.358875       173.0338 
 2133   0.0000       6.368344       173.2915 
 2134   0.0000       6.369740       173.3294 
 2135   0.0000       6.373978       173.4448 
 2136   0.0000       6.383995       173.7173 
 2137   0.0000       6.386477       173.7849 
 2138   0.0000       6.408148       174.3746 
 2139   0.0000       6.414152       174.5380 
 2140   0.0000       6.419382       174.6803 
 2141   0.0000       6.429315       174.9505 
 2142   0.0000       6.433194       175.0561 
 2143   0.0000       6.444572       175.3657 
 2144   0.0000       6.450570       175.5289 
 2145   0.0000       6.462097       175.8426 
 2146   0.0000       6.462363       175.8498 
 2147   0.0000       6.467475       175.9889 
 2148   0.0000       6.484117       176.4418 
 2149   0.0000       6.489059       176.5763 
 2150   0.0000       6.492176       176.6611 
 2151   0.0000       6.495566       176.7533 
 2152   0.0000       6.501479       176.9142 
 2153   0.0000       6.535824       177.8488 
 2154   0.0000       6.545183       178.1035 
 2155   0.0000       6.548363       178.1900 
 2156   0.0000       6.553709       178.3355 
 2157   0.0000       6.556465       178.4105 
 2158   0.0000       6.559013       178.4798 
 2159   0.0000       6.561297       178.5420 
 2160   0.0000       6.564681       178.6340 
 2161   0.0000       6.566305       178.6782 
 2162   0.0000       6.570595       178.7950 
 2163   0.0000       6.576003       178.9421 
 2164   0.0000       6.576177       178.9469 
 2165   0.0000       6.578647       179.0141 
 2166   0.0000       6.578672       179.0148 
 2167   0.0000       6.583247       179.1393 
 2168   0.0000       6.589177       179.3006 
 2169   0.0000       6.591463       179.3628 
 2170   0.0000       6.595730       179.4789 
 2171   0.0000       6.597271       179.5209 
 2172   0.0000       6.597972       179.5399 
 2173   0.0000       6.598694       179.5596 
 2174   0.0000       6.600777       179.6163 
 2175   0.0000       6.601428       179.6340 
 2176   0.0000       6.603672       179.6950 
 2177   0.0000       6.605463       179.7438 
 2178   0.0000       6.611968       179.9208 
 2179   0.0000       6.612994       179.9487 
 2180   0.0000       6.614229       179.9823 
 2181   0.0000       6.615374       180.0135 
 2182   0.0000       6.619682       180.1307 
 2183   0.0000       6.620169       180.1440 
 2184   0.0000       6.621193       180.1718 
 2185   0.0000       6.624269       180.2555 
 2186   0.0000       6.627023       180.3305 
 2187   0.0000       6.629330       180.3932 
 2188   0.0000       6.630614       180.4282 
 2189   0.0000       6.631578       180.4544 
 2190   0.0000       6.633599       180.5094 
 2191   0.0000       6.636341       180.5840 
 2192   0.0000       6.637929       180.6272 
 2193   0.0000       6.641383       180.7212 
 2194   0.0000       6.641702       180.7299 
 2195   0.0000       6.643101       180.7680 
 2196   0.0000       6.646336       180.8560 
 2197   0.0000       6.647521       180.8882 
 2198   0.0000       6.651791       181.0044 
 2199   0.0000       6.652919       181.0351 
 2200   0.0000       6.653230       181.0436 
 2201   0.0000       6.655828       181.1143 
 2202   0.0000       6.656539       181.1336 
 2203   0.0000       6.659594       181.2168 
 2204   0.0000       6.660442       181.2398 
 2205   0.0000       6.662910       181.3070 
 2206   0.0000       6.663973       181.3359 
 2207   0.0000       6.665216       181.3698 
 2208   0.0000       6.668877       181.4694 
 2209   0.0000       6.670229       181.5062 
 2210   0.0000       6.671122       181.5305 
 2211   0.0000       6.672630       181.5715 
 2212   0.0000       6.677217       181.6963 
 2213   0.0000       6.678806       181.7396 
 2214   0.0000       6.679961       181.7710 
 2215   0.0000       6.680899       181.7965 
 2216   0.0000       6.684122       181.8842 
 2217   0.0000       6.687002       181.9626 
 2218   0.0000       6.688807       182.0117 
 2219   0.0000       6.693132       182.1294 
 2220   0.0000       6.696007       182.2076 
 2221   0.0000       6.697866       182.2582 
 2222   0.0000       6.699099       182.2918 
 2223   0.0000       6.701114       182.3466 
 2224   0.0000       6.704948       182.4509 
 2225   0.0000       6.705654       182.4701 
 2226   0.0000       6.706918       182.5045 
 2227   0.0000       6.709447       182.5733 
 2228   0.0000       6.711789       182.6371 
 2229   0.0000       6.713382       182.6804 
 2230   0.0000       6.714519       182.7114 
 2231   0.0000       6.714641       182.7147 
 2232   0.0000       6.715596       182.7406 
 2233   0.0000       6.717902       182.8034 
 2234   0.0000       6.721447       182.8999 
 2235   0.0000       6.721935       182.9132 
 2236   0.0000       6.725294       183.0046 
 2237   0.0000       6.726767       183.0446 
 2238   0.0000       6.728579       183.0939 
 2239   0.0000       6.729811       183.1275 
 2240   0.0000       6.734103       183.2443 
 2241   0.0000       6.735459       183.2812 
 2242   0.0000       6.736571       183.3114 
 2243   0.0000       6.740193       183.4100 
 2244   0.0000       6.743127       183.4898 
 2245   0.0000       6.745796       183.5624 
 2246   0.0000       6.748340       183.6317 
 2247   0.0000       6.750560       183.6921 
 2248   0.0000       6.750899       183.7013 
 2249   0.0000       6.755589       183.8289 
 2250   0.0000       6.757978       183.8939 
 2251   0.0000       6.759369       183.9318 
 2252   0.0000       6.760997       183.9761 
 2253   0.0000       6.764859       184.0812 
 2254   0.0000       6.767997       184.1666 
 2255   0.0000       6.769107       184.1968 
 2256   0.0000       6.770461       184.2336 
 2257   0.0000       6.772710       184.2948 
 2258   0.0000       6.774057       184.3315 
 2259   0.0000       6.776286       184.3921 
 2260   0.0000       6.779981       184.4927 
 2261   0.0000       6.782427       184.5592 
 2262   0.0000       6.785557       184.6444 
 2263   0.0000       6.786943       184.6821 
 2264   0.0000       6.790720       184.7849 
 2265   0.0000       6.794846       184.8972 
 2266   0.0000       6.798802       185.0048 
 2267   0.0000       6.800245       185.0441 
 2268   0.0000       6.803360       185.1288 
 2269   0.0000       6.805286       185.1812 
 2270   0.0000       6.807690       185.2467 
 2271   0.0000       6.810185       185.3145 
 2272   0.0000       6.813899       185.4156 
 2273   0.0000       6.816776       185.4939 
 2274   0.0000       6.817973       185.5265 
 2275   0.0000       6.818740       185.5474 
 2276   0.0000       6.823135       185.6669 
 2277   0.0000       6.826322       185.7537 
 2278   0.0000       6.828507       185.8131 
 2279   0.0000       6.833943       185.9611 
 2280   0.0000       6.836041       186.0181 
 2281   0.0000       6.838439       186.0834 
 2282   0.0000       6.839566       186.1140 
 2283   0.0000       6.842206       186.1859 
 2284   0.0000       6.843074       186.2095 
 2285   0.0000       6.846717       186.3086 
 2286   0.0000       6.855783       186.5553 
 2287   0.0000       6.856682       186.5798 
 2288   0.0000       6.857781       186.6097 
 2289   0.0000       6.859289       186.6507 
 2290   0.0000       6.861198       186.7027 
 2291   0.0000       6.862292       186.7324 
 2292   0.0000       6.867946       186.8863 
 2293   0.0000       6.875773       187.0993 
 2294   0.0000       6.877441       187.1447 
 2295   0.0000       6.879254       187.1940 
 2296   0.0000       6.883834       187.3186 
 2297   0.0000       6.886005       187.3777 
 2298   0.0000       6.889291       187.4671 
 2299   0.0000       6.893769       187.5890 
 2300   0.0000       6.894558       187.6105 
 2301   0.0000       6.897501       187.6905 
 2302   0.0000       6.901519       187.7999 
 2303   0.0000       6.902893       187.8373 
 2304   0.0000       6.907162       187.9534 
 2305   0.0000       6.909451       188.0157 
 2306   0.0000       6.912161       188.0895 
 2307   0.0000       6.917970       188.2475 
 2308   0.0000       6.921352       188.3396 
 2309   0.0000       6.922256       188.3642 
 2310   0.0000       6.924449       188.4238 
 2311   0.0000       6.928289       188.5283 
 2312   0.0000       6.932008       188.6295 
 2313   0.0000       6.935235       188.7173 
 2314   0.0000       6.938773       188.8136 
 2315   0.0000       6.941560       188.8894 
 2316   0.0000       6.945488       188.9963 
 2317   0.0000       6.947654       189.0553 
 2318   0.0000       6.948487       189.0780 
 2319   0.0000       6.952867       189.1971 
 2320   0.0000       6.957790       189.3311 
 2321   0.0000       6.959814       189.3862 
 2322   0.0000       6.964274       189.5075 
 2323   0.0000       6.967440       189.5937 
 2324   0.0000       6.972129       189.7213 
 2325   0.0000       6.978964       189.9073 
 2326   0.0000       6.983575       190.0327 
 2327   0.0000       6.991370       190.2448 
 2328   0.0000       6.994320       190.3251 
 2329   0.0000       6.999311       190.4609 
 2330   0.0000       7.000589       190.4957 
 2331   0.0000       7.006908       190.6677 
 2332   0.0000       7.009510       190.7385 
 2333   0.0000       7.016993       190.9421 
 2334   0.0000       7.022719       191.0979 
 2335   0.0000       7.027412       191.2256 
 2336   0.0000       7.031789       191.3447 
 2337   0.0000       7.048461       191.7984 
 2338   0.0000       7.058496       192.0714 
 2339   0.0000       7.064901       192.2457 
 2340   0.0000       7.069123       192.3606 
 2341   0.0000       7.075755       192.5411 
 2342   0.0000       7.085029       192.7934 
 2343   0.0000       7.086999       192.8471 
 2344   0.0000       7.111373       193.5103 
 2345   0.0000       7.114747       193.6021 
 2346   0.0000       7.125823       193.9035 
 2347   0.0000       7.133897       194.1232 
 2348   0.0000       7.138945       194.2606 
 2349   0.0000       7.142152       194.3478 
 2350   0.0000       7.160964       194.8597 
 2351   0.0000       7.163178       194.9200 
 2352   0.0000       7.171252       195.1397 
 2353   0.0000       7.177398       195.3069 
 2354   0.0000       7.184024       195.4872 
 2355   0.0000       7.199140       195.8986 
 2356   0.0000       7.206434       196.0970 
 2357   0.0000       7.217611       196.4012 
 2358   0.0000       7.224428       196.5867 
 2359   0.0000       7.232876       196.8166 
 2360   0.0000       7.237604       196.9452 
 2361   0.0000       7.250480       197.2956 
 2362   0.0000       7.250874       197.3063 
 2363   0.0000       7.255724       197.4383 
 2364   0.0000       7.258888       197.5244 
 2365   0.0000       7.264398       197.6743 
 2366   0.0000       7.276323       197.9988 
 2367   0.0000       7.290173       198.3757 
 2368   0.0000       7.292307       198.4338 
 2369   0.0000       7.299748       198.6362 
 2370   0.0000       7.311301       198.9506 
 2371   0.0000       7.317182       199.1107 
 2372   0.0000       7.328881       199.4290 
 2373   0.0000       7.339559       199.7196 
 2374   0.0000       7.341968       199.7851 
 2375   0.0000       7.348541       199.9640 
 2376   0.0000       7.352852       200.0813 
 2377   0.0000       7.362184       200.3352 
 2378   0.0000       7.362990       200.3572 
 2379   0.0000       7.367955       200.4923 
 2380   0.0000       7.372531       200.6168 
 2381   0.0000       7.373401       200.6405 
 2382   0.0000       7.378291       200.7735 
 2383   0.0000       7.380348       200.8295 
 2384   0.0000       7.382759       200.8951 
 2385   0.0000       7.388579       201.0535 
 2386   0.0000       7.396268       201.2627 
 2387   0.0000       7.400261       201.3713 
 2388   0.0000       7.401697       201.4104 
 2389   0.0000       7.411993       201.6906 
 2390   0.0000       7.414918       201.7702 
 2391   0.0000       7.419855       201.9045 
 2392   0.0000       7.423549       202.0050 
 2393   0.0000       7.426618       202.0885 
 2394   0.0000       7.431527       202.2221 
 2395   0.0000       7.435575       202.3323 
 2396   0.0000       7.438863       202.4218 
 2397   0.0000       7.449692       202.7164 
 2398   0.0000       7.461589       203.0402 
 2399   0.0000       7.467779       203.2086 
 2400   0.0000       7.469503       203.2555 
 2401   0.0000       7.472830       203.3460 
 2402   0.0000       7.476838       203.4551 
 2403   0.0000       7.480762       203.5619 
 2404   0.0000       7.485904       203.7018 
 2405   0.0000       7.493908       203.9196 
 2406   0.0000       7.497121       204.0070 
 2407   0.0000       7.500405       204.0964 
 2408   0.0000       7.510229       204.3637 
 2409   0.0000       7.513918       204.4641 
 2410   0.0000       7.526036       204.7939 
 2411   0.0000       7.532124       204.9595 
 2412   0.0000       7.541470       205.2138 
 2413   0.0000       7.556181       205.6142 
 2414   0.0000       7.569246       205.9696 
 2415   0.0000       7.583039       206.3450 
 2416   0.0000       7.599839       206.8021 
 2417   0.0000       7.601780       206.8550 
 2418   0.0000       7.628258       207.5755 
 2419   0.0000       7.634814       207.7538 
 2420   0.0000       7.651220       208.2003 
 2421   0.0000       7.703792       209.6308 
 2422   0.0000       7.739893       210.6132 
 2423   0.0000       7.831803       213.1142 
 2424   0.0000       7.977216       217.0711 
 2425   0.0000       8.009548       217.9509 
 2426   0.0000       8.014042       218.0732 
 2427   0.0000       8.063079       219.4075 
 2428   0.0000       8.098700       220.3768 
 2429   0.0000       8.118923       220.9271 
 2430   0.0000       8.124705       221.0845 
 2431   0.0000       8.140474       221.5136 
 2432   0.0000       8.150236       221.7792 
 2433   0.0000       8.156737       221.9561 
 2434   0.0000       8.168272       222.2700 
 2435   0.0000       8.170108       222.3199 
 2436   0.0000       8.172306       222.3798 
 2437   0.0000       8.201296       223.1686 
 2438   0.0000       8.208035       223.3520 
 2439   0.0000       8.223000       223.7592 
 2440   0.0000       8.234681       224.0771 
 2441   0.0000       8.240280       224.2294 
 2442   0.0000       8.247602       224.4287 
 2443   0.0000       8.277134       225.2323 
 2444   0.0000       8.279539       225.2977 
 2445   0.0000       8.286991       225.5005 
 2446   0.0000       8.313912       226.2330 
 2447   0.0000       8.325267       226.5420 
 2448   0.0000       8.352430       227.2812 
 2449   0.0000       8.364035       227.5970 
 2450   0.0000       8.377868       227.9734 
 2451   0.0000       8.382474       228.0987 
 2452   0.0000       8.437830       229.6050 
 2453   0.0000       8.448247       229.8885 
 2454   0.0000      12.848837       349.6346 
 2455   0.0000      13.073393       355.7451 
 2456   0.0000      13.092030       356.2522 
 2457   0.0000      13.201115       359.2206 
 2458   0.0000      13.275357       361.2408 
 2459   0.0000      13.327714       362.6655 
 2460   0.0000      13.404691       364.7602 
 2461   0.0000      13.415077       365.0428 
 2462   0.0000      13.445278       365.8646 
 2463   0.0000      13.498284       367.3070 
 2464   0.0000      13.758877       374.3981 
 2465   0.0000      13.824906       376.1948 
 2466   0.0000      13.853482       376.9724 
 2467   0.0000      13.952753       379.6737 
 2468   0.0000      14.005560       381.1107 
 2469   0.0000      14.084902       383.2697 
 2470   0.0000      14.088071       383.3559 
 2471   0.0000      14.141449       384.8084 
 2472   0.0000      14.156878       385.2282 
 2473   0.0000      14.181835       385.9073 
 2474   0.0000      14.236316       387.3898 
 2475   0.0000      14.238902       387.4602 
 2476   0.0000      14.404635       391.9700 
 2477   0.0000      14.485779       394.1781 
 2478   0.0000      14.582188       396.8015 
 2479   0.0000      14.761778       401.6884 
 2480   0.0000      14.824078       403.3837 
 2481   0.0000      14.863002       404.4428 
 2482   0.0000      15.046635       409.4398 
 2483   0.0000      15.758701       428.8161 
 2484   0.0000      15.979795       434.8323 
 2485   0.0000      16.357911       445.1214 
 2486   0.0000      16.429380       447.0661 
 2487   0.0000      17.063600       464.3242 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.413106
   1 H :    0.121964
   2 H :    0.185891
   3 C :   -0.016130
   4 H :    0.172180
   5 H :    0.134930
   6 C :   -0.274823
   7 H :    0.109833
   8 H :    0.200794
   9 C :   -0.155250
  10 H :    0.221130
  11 H :    0.196640
  12 O :   -0.457647
  13 H :    0.154884
  14 O :   -0.481948
  15 H :    0.286871
  16 O :   -0.570092
  17 H :    0.267671
  18 H :    0.254891
  19 O :   -0.557304
  20 H :    0.253779
  21 H :    0.262368
  22 O :   -0.529401
  23 H :    0.257021
  24 H :    0.249772
  25 O :   -0.561958
  26 H :    0.233184
  27 H :    0.279329
  28 O :   -0.513451
  29 H :    0.229314
  30 H :    0.219959
  31 O :   -0.555885
  32 H :    0.302937
  33 H :    0.217637
  34 O :   -0.567947
  35 H :    0.299854
  36 H :    0.280927
  37 O :   -0.570240
  38 H :    0.285555
  39 H :    0.332898
  40 O :   -0.507448
  41 H :    0.314554
  42 H :    0.234691
  43 O :   -0.565454
  44 H :    0.307011
  45 H :    0.259568
  46 O :   -0.478957
  47 H :    0.251924
  48 H :    0.232836
  49 O :   -0.563869
  50 H :    0.312226
  51 H :    0.263812
  52 O :   -0.626436
  53 H :    0.297827
  54 H :    0.298095
  55 O :   -0.653163
  56 H :    0.332970
  57 H :    0.293125
  58 O :   -0.563063
  59 H :    0.310146
  60 H :    0.297020
  61 O :   -0.486978
  62 H :    0.243467
  63 H :    0.263890
  64 O :   -0.565694
  65 H :    0.317074
  66 H :    0.253677
  67 O :   -0.585167
  68 H :    0.244348
  69 H :    0.305119
  70 O :   -0.585535
  71 H :    0.317930
  72 H :    0.260859
  73 O :   -0.584257
  74 H :    0.263188
  75 H :    0.318131
  76 O :   -0.602466
  77 H :    0.250278
  78 H :    0.341365
  79 O :   -0.564257
  80 H :    0.315112
  81 H :    0.308063
  82 O :   -0.556386
  83 H :    0.247969
  84 H :    0.337802
  85 O :   -0.550456
  86 H :    0.325732
  87 H :    0.264587
  88 O :   -0.472943
  89 H :    0.282670
  90 H :    0.186600
  91 O :   -0.641137
  92 H :    0.307048
  93 H :    0.331196
  94 O :   -0.468131
  95 H :    0.225950
  96 H :    0.248728
  97 O :   -0.522425
  98 H :    0.298935
  99 H :    0.291670
 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 :   -0.582060
   1 H :    0.183564
   2 H :    0.108084
   3 C :   -0.385377
   4 H :    0.166502
   5 H :    0.169899
   6 C :   -0.408520
   7 H :    0.192147
   8 H :    0.142798
   9 C :   -0.549211
  10 H :    0.172699
  11 H :    0.120209
  12 O :    0.347433
  13 H :   -0.065979
  14 O :    0.284850
  15 H :    0.009817
  16 O :    0.297561
  17 H :   -0.187651
  18 H :   -0.128446
  19 O :    0.202296
  20 H :   -0.195177
  21 H :   -0.122093
  22 O :    0.341250
  23 H :   -0.165212
  24 H :   -0.220339
  25 O :    0.268274
  26 H :   -0.119593
  27 H :   -0.199000
  28 O :    0.253933
  29 H :   -0.068146
  30 H :   -0.238045
  31 O :    0.191044
  32 H :   -0.082229
  33 H :   -0.148208
  34 O :    0.210190
  35 H :   -0.132437
  36 H :   -0.090000
  37 O :    0.225290
  38 H :   -0.052672
  39 H :   -0.049771
  40 O :    0.260237
  41 H :   -0.035743
  42 H :   -0.160297
  43 O :    0.269965
  44 H :   -0.152221
  45 H :   -0.133264
  46 O :    0.263178
  47 H :   -0.152974
  48 H :   -0.145439
  49 O :    0.267307
  50 H :   -0.094502
  51 H :   -0.140122
  52 O :    0.159706
  53 H :   -0.147900
  54 H :   -0.083152
  55 O :    0.147541
  56 H :   -0.067646
  57 H :   -0.158417
  58 O :    0.320912
  59 H :   -0.087761
  60 H :   -0.131813
  61 O :    0.239072
  62 H :   -0.083181
  63 H :   -0.065714
  64 O :    0.247971
  65 H :   -0.100157
  66 H :   -0.140863
  67 O :    0.260823
  68 H :   -0.134825
  69 H :   -0.194176
  70 O :    0.209625
  71 H :   -0.121477
  72 H :   -0.185898
  73 O :    0.188055
  74 H :   -0.106577
  75 H :   -0.088570
  76 O :    0.178464
  77 H :   -0.136450
  78 H :   -0.097463
  79 O :    0.179196
  80 H :   -0.029982
  81 H :   -0.029736
  82 O :    0.236913
  83 H :   -0.157319
  84 H :   -0.005287
  85 O :    0.235717
  86 H :   -0.050529
  87 H :   -0.086861
  88 O :    0.225870
  89 H :   -0.119343
  90 H :   -0.156665
  91 O :    0.116334
  92 H :   -0.116394
  93 H :   -0.026882
  94 O :    0.289870
  95 H :   -0.162187
  96 H :   -0.046316
  97 O :    0.338281
  98 H :   -0.111950
  99 H :   -0.086658
 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       :     2.585232  s :     2.585232
      pz      :     0.793792  p :     2.518262
      px      :     0.887656
      py      :     0.836814
      dz2     :     0.213394  d :     1.008966
      dxz     :     0.226417
      dyz     :     0.226055
      dx2y2   :     0.194468
      dxy     :     0.148632
      f0      :     0.099280  f :     0.469599
      f+1     :     0.057735
      f-1     :     0.065746
      f+2     :     0.089292
      f-2     :     0.080418
      f+3     :     0.050343
      f-3     :     0.026785
  1 H s       :     0.661020  s :     0.661020
      pz      :     0.040097  p :     0.131845
      px      :     0.061511
      py      :     0.030236
      dz2     :     0.003477  d :     0.023572
      dxz     :     0.007436
      dyz     :     0.001681
      dx2y2   :     0.005519
      dxy     :     0.005458
  2 H s       :     0.686548  s :     0.686548
      pz      :     0.041192  p :     0.172024
      px      :     0.059210
      py      :     0.071622
      dz2     :     0.003506  d :     0.033344
      dxz     :     0.002812
      dyz     :     0.007980
      dx2y2   :     0.009763
      dxy     :     0.009282
  3 C s       :     2.581654  s :     2.581654
      pz      :     0.868822  p :     2.598917
      px      :     0.862984
      py      :     0.867112
      dz2     :     0.214044  d :     0.856372
      dxz     :     0.185826
      dyz     :     0.170172
      dx2y2   :     0.209144
      dxy     :     0.077186
      f0      :     0.071867  f :     0.348433
      f+1     :     0.060542
      f-1     :     0.051322
      f+2     :     0.064616
      f-2     :     0.051643
      f+3     :     0.020139
      f-3     :     0.028304
  4 H s       :     0.657431  s :     0.657431
      pz      :     0.040016  p :     0.148892
      px      :     0.070787
      py      :     0.038090
      dz2     :     0.003800  d :     0.027174
      dxz     :     0.007858
      dyz     :     0.001165
      dx2y2   :     0.007745
      dxy     :     0.006607
  5 H s       :     0.652303  s :     0.652303
      pz      :     0.038266  p :     0.149274
      px      :     0.037208
      py      :     0.073800
      dz2     :     0.002951  d :     0.028524
      dxz     :     0.000489
      dyz     :     0.008812
      dx2y2   :     0.008298
      dxy     :     0.007974
  6 C s       :     2.570138  s :     2.570138
      pz      :     0.873735  p :     2.595050
      px      :     0.881108
      py      :     0.840207
      dz2     :     0.238664  d :     0.876293
      dxz     :     0.188838
      dyz     :     0.181296
      dx2y2   :     0.172798
      dxy     :     0.094698
      f0      :     0.091594  f :     0.367039
      f+1     :     0.066656
      f-1     :     0.045276
      f+2     :     0.078328
      f-2     :     0.039589
      f+3     :     0.031797
      f-3     :     0.013800
  7 H s       :     0.638780  s :     0.638780
      pz      :     0.037499  p :     0.142302
      px      :     0.042498
      py      :     0.062305
      dz2     :     0.002712  d :     0.026771
      dxz     :     0.001476
      dyz     :     0.007029
      dx2y2   :     0.008438
      dxy     :     0.007115
  8 H s       :     0.659274  s :     0.659274
      pz      :     0.039859  p :     0.165063
      px      :     0.077921
      py      :     0.047283
      dz2     :     0.003812  d :     0.032865
      dxz     :     0.009201
      dyz     :     0.001118
      dx2y2   :     0.008108
      dxy     :     0.010626
  9 C s       :     2.587863  s :     2.587863
      pz      :     0.767688  p :     2.523616
      px      :     0.863578
      py      :     0.892350
      dz2     :     0.253316  d :     0.983548
      dxz     :     0.215624
      dyz     :     0.206664
      dx2y2   :     0.222514
      dxy     :     0.085430
      f0      :     0.105892  f :     0.454184
      f+1     :     0.073795
      f-1     :     0.074854
      f+2     :     0.088224
      f-2     :     0.066949
      f+3     :     0.013321
      f-3     :     0.031148
 10 H s       :     0.661022  s :     0.661022
      pz      :     0.031700  p :     0.141690
      px      :     0.034665
      py      :     0.075325
      dz2     :     0.003009  d :     0.024589
      dxz     :     0.000592
      dyz     :     0.006593
      dx2y2   :     0.006799
      dxy     :     0.007596
 11 H s       :     0.684292  s :     0.684292
      pz      :     0.036966  p :     0.163874
      px      :     0.074689
      py      :     0.052219
      dz2     :     0.003303  d :     0.031625
      dxz     :     0.007958
      dyz     :     0.000786
      dx2y2   :     0.010504
      dxy     :     0.009074
 12 O s       :     3.128197  s :     3.128197
      pz      :     1.221466  p :     4.174908
      px      :     1.462309
      py      :     1.491133
      dz2     :     0.090824  d :     0.285182
      dxz     :     0.067040
      dyz     :     0.059628
      dx2y2   :     0.029244
      dxy     :     0.038445
      f0      :     0.016294  f :     0.064279
      f+1     :     0.011338
      f-1     :     0.008829
      f+2     :     0.010295
      f-2     :     0.011488
      f+3     :     0.004201
      f-3     :     0.001832
 13 H s       :     0.596467  s :     0.596467
      pz      :     0.123737  p :     0.367322
      px      :     0.120775
      py      :     0.122810
      dz2     :     0.025895  d :     0.102189
      dxz     :     0.025641
      dyz     :     0.025186
      dx2y2   :     0.014498
      dxy     :     0.010969
 14 O s       :     3.137972  s :     3.137972
      pz      :     1.275946  p :     4.186190
      px      :     1.532576
      py      :     1.377668
      dz2     :     0.079963  d :     0.317439
      dxz     :     0.061800
      dyz     :     0.083153
      dx2y2   :     0.048011
      dxy     :     0.044511
      f0      :     0.010076  f :     0.073549
      f+1     :     0.006792
      f-1     :     0.018499
      f+2     :     0.012409
      f-2     :     0.014665
      f+3     :     0.006469
      f-3     :     0.004639
 15 H s       :     0.563411  s :     0.563411
      pz      :     0.135405  p :     0.339103
      px      :     0.097440
      py      :     0.106258
      dz2     :     0.022679  d :     0.087669
      dxz     :     0.018987
      dyz     :     0.024292
      dx2y2   :     0.010062
      dxy     :     0.011648
 16 O s       :     3.151236  s :     3.151236
      pz      :     1.589137  p :     4.422082
      px      :     1.536164
      py      :     1.296781
      dz2     :     0.018490  d :     0.111223
      dxz     :     0.018649
      dyz     :     0.012240
      dx2y2   :     0.024136
      dxy     :     0.037707
      f0      :     0.001361  f :     0.017898
      f+1     :     0.002028
      f-1     :     0.001749
      f+2     :     0.001513
      f-2     :     0.003072
      f+3     :     0.006845
      f-3     :     0.001330
 17 H s       :     0.619012  s :     0.619012
      pz      :     0.116388  p :     0.463046
      px      :     0.142553
      py      :     0.204105
      dz2     :     0.008659  d :     0.105593
      dxz     :     0.009121
      dyz     :     0.028439
      dx2y2   :     0.029032
      dxy     :     0.030343
 18 H s       :     0.631336  s :     0.631336
      pz      :     0.129601  p :     0.394146
      px      :     0.135245
      py      :     0.129301
      dz2     :     0.017548  d :     0.102963
      dxz     :     0.011878
      dyz     :     0.024190
      dx2y2   :     0.023059
      dxy     :     0.026288
 19 O s       :     3.204404  s :     3.204404
      pz      :     1.593630  p :     4.467104
      px      :     1.531867
      py      :     1.341607
      dz2     :     0.018810  d :     0.105609
      dxz     :     0.009730
      dyz     :     0.015629
      dx2y2   :     0.011987
      dxy     :     0.049454
      f0      :     0.001449  f :     0.020586
      f+1     :     0.002150
      f-1     :     0.002070
      f+2     :     0.000427
      f-2     :     0.004266
      f+3     :     0.005493
      f-3     :     0.004731
 20 H s       :     0.589829  s :     0.589829
      pz      :     0.108550  p :     0.504618
      px      :     0.230236
      py      :     0.165833
      dz2     :     0.008616  d :     0.100730
      dxz     :     0.015973
      dyz     :     0.018198
      dx2y2   :     0.031703
      dxy     :     0.026240
 21 H s       :     0.611999  s :     0.611999
      pz      :     0.124683  p :     0.408893
      px      :     0.144033
      py      :     0.140178
      dz2     :     0.017559  d :     0.101201
      dxz     :     0.015687
      dyz     :     0.021021
      dx2y2   :     0.023476
      dxy     :     0.023459
 22 O s       :     3.134879  s :     3.134879
      pz      :     1.360999  p :     4.384532
      px      :     1.496762
      py      :     1.526770
      dz2     :     0.009751  d :     0.120669
      dxz     :     0.039799
      dyz     :     0.036296
      dx2y2   :     0.015196
      dxy     :     0.019627
      f0      :     0.002186  f :     0.018670
      f+1     :     0.002256
      f-1     :     0.002885
      f+2     :     0.004179
      f-2     :     0.004252
      f+3     :     0.001374
      f-3     :     0.001538
 23 H s       :     0.607637  s :     0.607637
      pz      :     0.172937  p :     0.455924
      px      :     0.107308
      py      :     0.175679
      dz2     :     0.029962  d :     0.101651
      dxz     :     0.022740
      dyz     :     0.023559
      dx2y2   :     0.012836
      dxy     :     0.012553
 24 H s       :     0.624100  s :     0.624100
      pz      :     0.141579  p :     0.484200
      px      :     0.218477
      py      :     0.124144
      dz2     :     0.025669  d :     0.112039
      dxz     :     0.025633
      dyz     :     0.014647
      dx2y2   :     0.022501
      dxy     :     0.023589
 25 O s       :     3.167246  s :     3.167246
      pz      :     1.576365  p :     4.428350
      px      :     1.375896
      py      :     1.476090
      dz2     :     0.016485  d :     0.117002
      dxz     :     0.023788
      dyz     :     0.016076
      dx2y2   :     0.030369
      dxy     :     0.030284
      f0      :     0.002536  f :     0.019128
      f+1     :     0.001821
      f-1     :     0.000948
      f+2     :     0.002390
      f-2     :     0.002020
      f+3     :     0.007002
      f-3     :     0.002412
 26 H s       :     0.624999  s :     0.624999
      pz      :     0.116501  p :     0.395105
      px      :     0.097113
      py      :     0.181491
      dz2     :     0.013365  d :     0.099489
      dxz     :     0.008925
      dyz     :     0.025286
      dx2y2   :     0.029339
      dxy     :     0.022574
 27 H s       :     0.603049  s :     0.603049
      pz      :     0.147747  p :     0.491816
      px      :     0.233222
      py      :     0.110848
      dz2     :     0.015814  d :     0.104135
      dxz     :     0.031046
      dyz     :     0.006404
      dx2y2   :     0.022223
      dxy     :     0.028648
 28 O s       :     3.182042  s :     3.182042
      pz      :     1.528157  p :     4.456422
      px      :     1.439594
      py      :     1.488670
      dz2     :     0.007464  d :     0.089953
      dxz     :     0.029390
      dyz     :     0.023494
      dx2y2   :     0.003853
      dxy     :     0.025752
      f0      :     0.002759  f :     0.017650
      f+1     :     0.003294
      f-1     :     0.002048
      f+2     :     0.000660
      f-2     :     0.006381
      f+3     :     0.001378
      f-3     :     0.001129
 29 H s       :     0.615369  s :     0.615369
      pz      :     0.120565  p :     0.362819
      px      :     0.117250
      py      :     0.125004
      dz2     :     0.013760  d :     0.089958
      dxz     :     0.017861
      dyz     :     0.018263
      dx2y2   :     0.023398
      dxy     :     0.016676
 30 H s       :     0.635833  s :     0.635833
      pz      :     0.192107  p :     0.488550
      px      :     0.162078
      py      :     0.134364
      dz2     :     0.028625  d :     0.113663
      dxz     :     0.025148
      dyz     :     0.021954
      dx2y2   :     0.022095
      dxy     :     0.015841
 31 O s       :     3.204934  s :     3.204934
      pz      :     1.662291  p :     4.512730
      px      :     1.536850
      py      :     1.313589
      dz2     :     0.011091  d :     0.074139
      dxz     :     0.003322
      dyz     :     0.007117
      dx2y2   :     0.026777
      dxy     :     0.025832
      f0      :     0.001480  f :     0.017152
      f+1     :     0.001182
      f-1     :     0.001150
      f+2     :     0.001683
      f-2     :     0.002297
      f+3     :     0.003667
      f-3     :     0.005693
 32 H s       :     0.605458  s :     0.605458
      pz      :     0.110367  p :     0.387176
      px      :     0.097744
      py      :     0.179065
      dz2     :     0.010447  d :     0.089595
      dxz     :     0.003392
      dyz     :     0.028388
      dx2y2   :     0.020222
      dxy     :     0.027146
 33 H s       :     0.629766  s :     0.629766
      pz      :     0.127376  p :     0.412002
      px      :     0.173973
      py      :     0.110652
      dz2     :     0.011155  d :     0.106441
      dxz     :     0.024023
      dyz     :     0.014252
      dx2y2   :     0.033566
      dxy     :     0.023444
 34 O s       :     3.197002  s :     3.197002
      pz      :     1.549328  p :     4.504278
      px      :     1.581816
      py      :     1.373134
      dz2     :     0.008853  d :     0.073867
      dxz     :     0.008933
      dyz     :     0.027419
      dx2y2   :     0.007915
      dxy     :     0.020746
      f0      :     0.002017  f :     0.014663
      f+1     :     0.000683
      f-1     :     0.003590
      f+2     :     0.001870
      f-2     :     0.002666
      f+3     :     0.002207
      f-3     :     0.001631
 35 H s       :     0.627078  s :     0.627078
      pz      :     0.166729  p :     0.407016
      px      :     0.108780
      py      :     0.131506
      dz2     :     0.025270  d :     0.098343
      dxz     :     0.018327
      dyz     :     0.024551
      dx2y2   :     0.015070
      dxy     :     0.015125
 36 H s       :     0.627302  s :     0.627302
      pz      :     0.106415  p :     0.366282
      px      :     0.128261
      py      :     0.131605
      dz2     :     0.009365  d :     0.096416
      dxz     :     0.011749
      dyz     :     0.022226
      dx2y2   :     0.029746
      dxy     :     0.023330
 37 O s       :     3.223470  s :     3.223470
      pz      :     1.355296  p :     4.427064
      px      :     1.427716
      py      :     1.644052
      dz2     :     0.041607  d :     0.101895
      dxz     :     0.010645
      dyz     :     0.006239
      dx2y2   :     0.012393
      dxy     :     0.031011
      f0      :     0.007320  f :     0.022281
      f+1     :     0.002688
      f-1     :     0.002413
      f+2     :     0.001031
      f-2     :     0.001682
      f+3     :     0.001093
      f-3     :     0.006054
 38 H s       :     0.613277  s :     0.613277
      pz      :     0.169287  p :     0.350566
      px      :     0.078720
      py      :     0.102559
      dz2     :     0.031699  d :     0.088829
      dxz     :     0.025733
      dyz     :     0.030448
      dx2y2   :     0.000616
      dxy     :     0.000333
 39 H s       :     0.609968  s :     0.609968
      pz      :     0.078225  p :     0.348596
      px      :     0.156220
      py      :     0.114151
      dz2     :     0.014042  d :     0.091207
      dxz     :     0.019100
      dyz     :     0.006707
      dx2y2   :     0.025437
      dxy     :     0.025921
 40 O s       :     3.192722  s :     3.192722
      pz      :     1.293847  p :     4.431218
      px      :     1.669824
      py      :     1.467546
      dz2     :     0.017907  d :     0.094941
      dxz     :     0.005613
      dyz     :     0.043206
      dx2y2   :     0.020402
      dxy     :     0.007812
      f0      :     0.001164  f :     0.020882
      f+1     :     0.001292
      f-1     :     0.009260
      f+2     :     0.004901
      f-2     :     0.001685
      f+3     :     0.001258
      f-3     :     0.001322
 41 H s       :     0.600084  s :     0.600084
      pz      :     0.103886  p :     0.345397
      px      :     0.106484
      py      :     0.135027
      dz2     :     0.020971  d :     0.090262
      dxz     :     0.017279
      dyz     :     0.023990
      dx2y2   :     0.013434
      dxy     :     0.014587
 42 H s       :     0.636977  s :     0.636977
      pz      :     0.147859  p :     0.418499
      px      :     0.128671
      py      :     0.141970
      dz2     :     0.026592  d :     0.104821
      dxz     :     0.027740
      dyz     :     0.029754
      dx2y2   :     0.009725
      dxy     :     0.011012
 43 O s       :     3.165733  s :     3.165733
      pz      :     1.597587  p :     4.483871
      px      :     1.432514
      py      :     1.453770
      dz2     :     0.009688  d :     0.064909
      dxz     :     0.013793
      dyz     :     0.001781
      dx2y2   :     0.025306
      dxy     :     0.014340
      f0      :     0.000964  f :     0.015522
      f+1     :     0.001082
      f-1     :     0.001841
      f+2     :     0.004170
      f-2     :     0.000529
      f+3     :     0.004776
      f-3     :     0.002160
 44 H s       :     0.636066  s :     0.636066
      pz      :     0.118922  p :     0.406350
      px      :     0.103778
      py      :     0.183650
      dz2     :     0.008530  d :     0.109804
      dxz     :     0.005494
      dyz     :     0.033634
      dx2y2   :     0.033602
      dxy     :     0.028543
 45 H s       :     0.630768  s :     0.630768
      pz      :     0.137776  p :     0.396500
      px      :     0.165956
      py      :     0.092767
      dz2     :     0.022790  d :     0.105996
      dxz     :     0.029856
      dyz     :     0.007934
      dx2y2   :     0.021690
      dxy     :     0.023727
 46 O s       :     3.172714  s :     3.172714
      pz      :     1.541908  p :     4.462456
      px      :     1.469886
      py      :     1.450661
      dz2     :     0.022169  d :     0.084367
      dxz     :     0.021850
      dyz     :     0.005467
      dx2y2   :     0.018362
      dxy     :     0.016519
      f0      :     0.000779  f :     0.017285
      f+1     :     0.003577
      f-1     :     0.002603
      f+2     :     0.004092
      f-2     :     0.000993
      f+3     :     0.003589
      f-3     :     0.001653
 47 H s       :     0.618439  s :     0.618439
      pz      :     0.175043  p :     0.428075
      px      :     0.158656
      py      :     0.094376
      dz2     :     0.032677  d :     0.106459
      dxz     :     0.026535
      dyz     :     0.014979
      dx2y2   :     0.016316
      dxy     :     0.015952
 48 H s       :     0.635816  s :     0.635816
      pz      :     0.112102  p :     0.401459
      px      :     0.113138
      py      :     0.176220
      dz2     :     0.008633  d :     0.108164
      dxz     :     0.006790
      dyz     :     0.030599
      dx2y2   :     0.033682
      dxy     :     0.028461
 49 O s       :     3.199037  s :     3.199037
      pz      :     1.479488  p :     4.451978
      px      :     1.369936
      py      :     1.602554
      dz2     :     0.016858  d :     0.063668
      dxz     :     0.018670
      dyz     :     0.006371
      dx2y2   :     0.010935
      dxy     :     0.010835
      f0      :     0.004246  f :     0.018010
      f+1     :     0.006016
      f-1     :     0.001174
      f+2     :     0.001589
      f-2     :     0.001561
      f+3     :     0.001052
      f-3     :     0.002373
 50 H s       :     0.613770  s :     0.613770
      pz      :     0.110473  p :     0.380436
      px      :     0.147458
      py      :     0.122505
      dz2     :     0.009478  d :     0.100295
      dxz     :     0.028441
      dyz     :     0.007865
      dx2y2   :     0.027464
      dxy     :     0.027047
 51 H s       :     0.630723  s :     0.630723
      pz      :     0.179881  p :     0.402595
      px      :     0.102887
      py      :     0.119827
      dz2     :     0.036595  d :     0.106804
      dxz     :     0.025050
      dyz     :     0.029766
      dx2y2   :     0.007583
      dxy     :     0.007810
 52 O s       :     3.230275  s :     3.230275
      pz      :     1.616620  p :     4.530342
      px      :     1.603514
      py      :     1.310209
      dz2     :     0.007123  d :     0.062779
      dxz     :     0.003596
      dyz     :     0.016479
      dx2y2   :     0.008865
      dxy     :     0.026717
      f0      :     0.001520  f :     0.016897
      f+1     :     0.000883
      f-1     :     0.001353
      f+2     :     0.002151
      f-2     :     0.005401
      f+3     :     0.004701
      f-3     :     0.000888
 53 H s       :     0.605458  s :     0.605458
      pz      :     0.116693  p :     0.449775
      px      :     0.156418
      py      :     0.176664
      dz2     :     0.009656  d :     0.092668
      dxz     :     0.010023
      dyz     :     0.022314
      dx2y2   :     0.025595
      dxy     :     0.025079
 54 H s       :     0.620631  s :     0.620631
      pz      :     0.135674  p :     0.367418
      px      :     0.116906
      py      :     0.114837
      dz2     :     0.021133  d :     0.095103
      dxz     :     0.012356
      dyz     :     0.022977
      dx2y2   :     0.016591
      dxy     :     0.022047
 55 O s       :     3.217581  s :     3.217581
      pz      :     1.683037  p :     4.541951
      px      :     1.539762
      py      :     1.319152
      dz2     :     0.013302  d :     0.076349
      dxz     :     0.004229
      dyz     :     0.004812
      dx2y2   :     0.024943
      dxy     :     0.029063
      f0      :     0.001248  f :     0.016578
      f+1     :     0.001328
      f-1     :     0.001932
      f+2     :     0.001146
      f-2     :     0.000761
      f+3     :     0.004337
      f-3     :     0.005825
 56 H s       :     0.611817  s :     0.611817
      pz      :     0.108857  p :     0.360767
      px      :     0.156534
      py      :     0.095377
      dz2     :     0.008936  d :     0.095062
      dxz     :     0.021173
      dyz     :     0.012432
      dx2y2   :     0.029615
      dxy     :     0.022906
 57 H s       :     0.607352  s :     0.607352
      pz      :     0.114704  p :     0.452947
      px      :     0.114325
      py      :     0.223919
      dz2     :     0.008995  d :     0.098118
      dxz     :     0.003808
      dyz     :     0.032294
      dx2y2   :     0.022504
      dxy     :     0.030518
 58 O s       :     3.159387  s :     3.159387
      pz      :     1.527681  p :     4.418991
      px      :     1.293993
      py      :     1.597316
      dz2     :     0.003926  d :     0.083916
      dxz     :     0.030674
      dyz     :     0.021169
      dx2y2   :     0.021485
      dxy     :     0.006662
      f0      :     0.002783  f :     0.016795
      f+1     :     0.002110
      f-1     :     0.000627
      f+2     :     0.005773
      f-2     :     0.002352
      f+3     :     0.001269
      f-3     :     0.001881
 59 H s       :     0.617006  s :     0.617006
      pz      :     0.131352  p :     0.370995
      px      :     0.118908
      py      :     0.120735
      dz2     :     0.018406  d :     0.099761
      dxz     :     0.025745
      dyz     :     0.013716
      dx2y2   :     0.020157
      dxy     :     0.021737
 60 H s       :     0.623695  s :     0.623695
      pz      :     0.137489  p :     0.399457
      px      :     0.143931
      py      :     0.118037
      dz2     :     0.018705  d :     0.108662
      dxz     :     0.031052
      dyz     :     0.010382
      dx2y2   :     0.019274
      dxy     :     0.029249
 61 O s       :     3.222166  s :     3.222166
      pz      :     1.404397  p :     4.439246
      px      :     1.540311
      py      :     1.494538
      dz2     :     0.016932  d :     0.079090
      dxz     :     0.012200
      dyz     :     0.022453
      dx2y2   :     0.011670
      dxy     :     0.015835
      f0      :     0.002269  f :     0.020426
      f+1     :     0.000875
      f-1     :     0.005748
      f+2     :     0.002459
      f-2     :     0.004440
      f+3     :     0.002446
      f-3     :     0.002189
 62 H s       :     0.611547  s :     0.611547
      pz      :     0.136641  p :     0.373242
      px      :     0.102512
      py      :     0.134089
      dz2     :     0.027841  d :     0.098392
      dxz     :     0.020984
      dyz     :     0.027767
      dx2y2   :     0.010894
      dxy     :     0.010906
 63 H s       :     0.607903  s :     0.607903
      pz      :     0.093973  p :     0.362288
      px      :     0.125632
      py      :     0.142683
      dz2     :     0.016105  d :     0.095523
      dxz     :     0.013090
      dyz     :     0.016248
      dx2y2   :     0.026712
      dxy     :     0.023368
 64 O s       :     3.181550  s :     3.181550
      pz      :     1.434268  p :     4.488100
      px      :     1.445446
      py      :     1.608386
      dz2     :     0.025589  d :     0.067508
      dxz     :     0.019077
      dyz     :     0.004379
      dx2y2   :     0.005153
      dxy     :     0.013311
      f0      :     0.003567  f :     0.014870
      f+1     :     0.003270
      f-1     :     0.002416
      f+2     :     0.000257
      f-2     :     0.001392
      f+3     :     0.000480
      f-3     :     0.003487
 65 H s       :     0.618977  s :     0.618977
      pz      :     0.087444  p :     0.380005
      px      :     0.156475
      py      :     0.136087
      dz2     :     0.011656  d :     0.101174
      dxz     :     0.020345
      dyz     :     0.008486
      dx2y2   :     0.032667
      dxy     :     0.028019
 66 H s       :     0.630258  s :     0.630258
      pz      :     0.192617  p :     0.410011
      px      :     0.100745
      py      :     0.116649
      dz2     :     0.034951  d :     0.100594
      dxz     :     0.025804
      dyz     :     0.030585
      dx2y2   :     0.004046
      dxy     :     0.005208
 67 O s       :     3.170735  s :     3.170735
      pz      :     1.504201  p :     4.468697
      px      :     1.492154
      py      :     1.472342
      dz2     :     0.016714  d :     0.082419
      dxz     :     0.021653
      dyz     :     0.005063
      dx2y2   :     0.019917
      dxy     :     0.019072
      f0      :     0.000308  f :     0.017325
      f+1     :     0.004006
      f-1     :     0.002903
      f+2     :     0.003767
      f-2     :     0.000786
      f+3     :     0.003745
      f-3     :     0.001809
 68 H s       :     0.634217  s :     0.634217
      pz      :     0.159012  p :     0.394796
      px      :     0.137190
      py      :     0.098594
      dz2     :     0.033329  d :     0.105812
      dxz     :     0.025375
      dyz     :     0.018151
      dx2y2   :     0.013537
      dxy     :     0.015420
 69 H s       :     0.585577  s :     0.585577
      pz      :     0.105058  p :     0.503246
      px      :     0.120722
      py      :     0.277467
      dz2     :     0.009208  d :     0.105353
      dxz     :     0.005859
      dyz     :     0.028632
      dx2y2   :     0.032760
      dxy     :     0.028894
 70 O s       :     3.193713  s :     3.193713
      pz      :     1.526207  p :     4.497607
      px      :     1.434971
      py      :     1.536428
      dz2     :     0.004469  d :     0.081330
      dxz     :     0.023021
      dyz     :     0.022274
      dx2y2   :     0.003263
      dxy     :     0.028303
      f0      :     0.001559  f :     0.017725
      f+1     :     0.001988
      f-1     :     0.001543
      f+2     :     0.000856
      f-2     :     0.005707
      f+3     :     0.003651
      f-3     :     0.002421
 71 H s       :     0.591432  s :     0.591432
      pz      :     0.120760  p :     0.437394
      px      :     0.146229
      py      :     0.170405
      dz2     :     0.013709  d :     0.092651
      dxz     :     0.013912
      dyz     :     0.016925
      dx2y2   :     0.025332
      dxy     :     0.022773
 72 H s       :     0.646812  s :     0.646812
      pz      :     0.147645  p :     0.424755
      px      :     0.129462
      py      :     0.147648
      dz2     :     0.030353  d :     0.114330
      dxz     :     0.019988
      dyz     :     0.022037
      dx2y2   :     0.020548
      dxy     :     0.021404
 73 O s       :     3.214842  s :     3.214842
      pz      :     1.582349  p :     4.495523
      px      :     1.384123
      py      :     1.529051
      dz2     :     0.016722  d :     0.083666
      dxz     :     0.018277
      dyz     :     0.011594
      dx2y2   :     0.014495
      dxy     :     0.022577
      f0      :     0.003449  f :     0.017914
      f+1     :     0.001299
      f-1     :     0.000332
      f+2     :     0.001555
      f-2     :     0.003463
      f+3     :     0.003521
      f-3     :     0.004296
 74 H s       :     0.614036  s :     0.614036
      pz      :     0.123775  p :     0.397135
      px      :     0.162539
      py      :     0.110821
      dz2     :     0.015339  d :     0.095406
      dxz     :     0.023706
      dyz     :     0.008540
      dx2y2   :     0.021240
      dxy     :     0.026581
 75 H s       :     0.620622  s :     0.620622
      pz      :     0.116328  p :     0.370795
      px      :     0.097107
      py      :     0.157359
      dz2     :     0.016534  d :     0.097154
      dxz     :     0.010936
      dyz     :     0.022877
      dx2y2   :     0.025612
      dxy     :     0.021195
 76 O s       :     3.207105  s :     3.207105
      pz      :     1.435762  p :     4.523830
      px      :     1.542231
      py      :     1.545837
      dz2     :     0.019807  d :     0.074720
      dxz     :     0.017711
      dyz     :     0.010986
      dx2y2   :     0.004489
      dxy     :     0.021727
      f0      :     0.002442  f :     0.015881
      f+1     :     0.003261
      f-1     :     0.002951
      f+2     :     0.001382
      f-2     :     0.001994
      f+3     :     0.003075
      f-3     :     0.000777
 77 H s       :     0.634411  s :     0.634411
      pz      :     0.173810  p :     0.400329
      px      :     0.117965
      py      :     0.108554
      dz2     :     0.034181  d :     0.101710
      dxz     :     0.027241
      dyz     :     0.026442
      dx2y2   :     0.005991
      dxy     :     0.007855
 78 H s       :     0.580735  s :     0.580735
      pz      :     0.079861  p :     0.426351
      px      :     0.151870
      py      :     0.194620
      dz2     :     0.012243  d :     0.090376
      dxz     :     0.010126
      dyz     :     0.016627
      dx2y2   :     0.027497
      dxy     :     0.023883
 79 O s       :     3.233136  s :     3.233136
      pz      :     1.437410  p :     4.466456
      px      :     1.512385
      py      :     1.516661
      dz2     :     0.034397  d :     0.102557
      dxz     :     0.015320
      dyz     :     0.009518
      dx2y2   :     0.006587
      dxy     :     0.036736
      f0      :     0.004504  f :     0.018655
      f+1     :     0.004383
      f-1     :     0.002300
      f+2     :     0.000833
      f-2     :     0.001359
      f+3     :     0.003891
      f-3     :     0.001385
 80 H s       :     0.605192  s :     0.605192
      pz      :     0.161177  p :     0.337078
      px      :     0.092157
      py      :     0.083744
      dz2     :     0.033134  d :     0.087712
      dxz     :     0.024292
      dyz     :     0.022835
      dx2y2   :     0.003415
      dxy     :     0.004037
 81 H s       :     0.600533  s :     0.600533
      pz      :     0.076960  p :     0.340841
      px      :     0.124246
      py      :     0.139635
      dz2     :     0.008494  d :     0.088362
      dxz     :     0.011460
      dyz     :     0.013414
      dx2y2   :     0.030543
      dxy     :     0.024451
 82 O s       :     3.215374  s :     3.215374
      pz      :     1.523246  p :     4.448612
      px      :     1.481925
      py      :     1.443441
      dz2     :     0.003196  d :     0.080495
      dxz     :     0.028302
      dyz     :     0.013514
      dx2y2   :     0.021848
      dxy     :     0.013635
      f0      :     0.002090  f :     0.018606
      f+1     :     0.001096
      f-1     :     0.001157
      f+2     :     0.004594
      f-2     :     0.002886
      f+3     :     0.003938
      f-3     :     0.002846
 83 H s       :     0.634383  s :     0.634383
      pz      :     0.119609  p :     0.412091
      px      :     0.120816
      py      :     0.171667
      dz2     :     0.016243  d :     0.110844
      dxz     :     0.007860
      dyz     :     0.029225
      dx2y2   :     0.025811
      dxy     :     0.031704
 84 H s       :     0.596198  s :     0.596198
      pz      :     0.107561  p :     0.324959
      px      :     0.141772
      py      :     0.075626
      dz2     :     0.017931  d :     0.084130
      dxz     :     0.023032
      dyz     :     0.008617
      dx2y2   :     0.019089
      dxy     :     0.015462
 85 O s       :     3.207834  s :     3.207834
      pz      :     1.557284  p :     4.459250
      px      :     1.308232
      py      :     1.593734
      dz2     :     0.015266  d :     0.079713
      dxz     :     0.020469
      dyz     :     0.006426
      dx2y2   :     0.029712
      dxy     :     0.007842
      f0      :     0.001215  f :     0.017486
      f+1     :     0.004044
      f-1     :     0.002098
      f+2     :     0.002290
      f-2     :     0.002855
      f+3     :     0.002272
      f-3     :     0.002711
 86 H s       :     0.607273  s :     0.607273
      pz      :     0.097483  p :     0.351092
      px      :     0.152304
      py      :     0.101305
      dz2     :     0.008631  d :     0.092164
      dxz     :     0.029318
      dyz     :     0.001753
      dx2y2   :     0.022386
      dxy     :     0.030076
 87 H s       :     0.623250  s :     0.623250
      pz      :     0.153896  p :     0.366236
      px      :     0.094125
      py      :     0.118215
      dz2     :     0.028358  d :     0.097375
      dxz     :     0.020991
      dyz     :     0.020718
      dx2y2   :     0.013620
      dxy     :     0.013688
 88 O s       :     3.193430  s :     3.193430
      pz      :     1.542160  p :     4.493080
      px      :     1.580702
      py      :     1.370218
      dz2     :     0.006626  d :     0.070850
      dxz     :     0.011457
      dyz     :     0.031737
      dx2y2   :     0.005851
      dxy     :     0.015179
      f0      :     0.002404  f :     0.016770
      f+1     :     0.000759
      f-1     :     0.004452
      f+2     :     0.002284
      f-2     :     0.004279
      f+3     :     0.001235
      f-3     :     0.001356
 89 H s       :     0.613958  s :     0.613958
      pz      :     0.174196  p :     0.408112
      px      :     0.107805
      py      :     0.126110
      dz2     :     0.025049  d :     0.097274
      dxz     :     0.017453
      dyz     :     0.024689
      dx2y2   :     0.014865
      dxy     :     0.015219
 90 H s       :     0.645342  s :     0.645342
      pz      :     0.136069  p :     0.404172
      px      :     0.139207
      py      :     0.128896
      dz2     :     0.015921  d :     0.107151
      dxz     :     0.016254
      dyz     :     0.024167
      dx2y2   :     0.029383
      dxy     :     0.021426
 91 O s       :     3.244197  s :     3.244197
      pz      :     1.543952  p :     4.556327
      px      :     1.495664
      py      :     1.516711
      dz2     :     0.007484  d :     0.066609
      dxz     :     0.021195
      dyz     :     0.016229
      dx2y2   :     0.001624
      dxy     :     0.020077
      f0      :     0.002591  f :     0.016532
      f+1     :     0.003708
      f-1     :     0.002029
      f+2     :     0.000561
      f-2     :     0.004332
      f+3     :     0.002040
      f-3     :     0.001271
 92 H s       :     0.621891  s :     0.621891
      pz      :     0.170910  p :     0.398267
      px      :     0.118252
      py      :     0.109105
      dz2     :     0.027014  d :     0.096236
      dxz     :     0.023638
      dyz     :     0.020432
      dx2y2   :     0.014268
      dxy     :     0.010885
 93 H s       :     0.605539  s :     0.605539
      pz      :     0.101530  p :     0.335570
      px      :     0.111416
      py      :     0.122625
      dz2     :     0.009491  d :     0.085773
      dxz     :     0.015266
      dyz     :     0.016827
      dx2y2   :     0.025259
      dxy     :     0.018931
 94 O s       :     3.189444  s :     3.189444
      pz      :     1.589074  p :     4.393825
      px      :     1.448916
      py      :     1.355834
      dz2     :     0.007772  d :     0.105730
      dxz     :     0.027206
      dyz     :     0.016290
      dx2y2   :     0.018187
      dxy     :     0.036275
      f0      :     0.002231  f :     0.021131
      f+1     :     0.000668
      f-1     :     0.001831
      f+2     :     0.002096
      f-2     :     0.003434
      f+3     :     0.005988
      f-3     :     0.004883
 95 H s       :     0.633803  s :     0.633803
      pz      :     0.126956  p :     0.415779
      px      :     0.141948
      py      :     0.146875
      dz2     :     0.012768  d :     0.112605
      dxz     :     0.013037
      dyz     :     0.026580
      dx2y2   :     0.029312
      dxy     :     0.030908
 96 H s       :     0.601507  s :     0.601507
      pz      :     0.110725  p :     0.355201
      px      :     0.149403
      py      :     0.095073
      dz2     :     0.013560  d :     0.089608
      dxz     :     0.019581
      dyz     :     0.011002
      dx2y2   :     0.024939
      dxy     :     0.020526
 97 O s       :     3.161687  s :     3.161687
      pz      :     1.528313  p :     4.386496
      px      :     1.497476
      py      :     1.360707
      dz2     :     0.006610  d :     0.090381
      dxz     :     0.022068
      dyz     :     0.026715
      dx2y2   :     0.013815
      dxy     :     0.021173
      f0      :     0.002575  f :     0.023155
      f+1     :     0.000963
      f-1     :     0.002802
      f+2     :     0.005650
      f-2     :     0.005896
      f+3     :     0.000859
      f-3     :     0.004410
 98 H s       :     0.618769  s :     0.618769
      pz      :     0.124189  p :     0.387396
      px      :     0.149488
      py      :     0.113719
      dz2     :     0.013899  d :     0.105784
      dxz     :     0.019533
      dyz     :     0.018487
      dx2y2   :     0.032685
      dxy     :     0.021179
 99 H s       :     0.610221  s :     0.610221
      pz      :     0.146210  p :     0.374793
      px      :     0.100158
      py      :     0.128425
      dz2     :     0.026673  d :     0.101644
      dxz     :     0.013588
      dyz     :     0.026024
      dx2y2   :     0.014881
      dxy     :     0.020478
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
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      6.4131     6.0000    -0.4131     3.8911     3.8911    -0.0000
  1 H      0.8780     1.0000     0.1220     1.0093     1.0093    -0.0000
  2 H      0.8141     1.0000     0.1859     1.0135     1.0135    -0.0000
  3 C      6.0161     6.0000    -0.0161     3.5718     3.5718    -0.0000
  4 H      0.8278     1.0000     0.1722     0.9699     0.9699    -0.0000
  5 H      0.8651     1.0000     0.1349     1.0310     1.0310    -0.0000
  6 C      6.2748     6.0000    -0.2748     3.7196     3.7196    -0.0000
  7 H      0.8902     1.0000     0.1098     1.0017     1.0017    -0.0000
  8 H      0.7992     1.0000     0.2008     0.9929     0.9929     0.0000
  9 C      6.1552     6.0000    -0.1552     3.7216     3.7216     0.0000
 10 H      0.7789     1.0000     0.2211     0.9551     0.9551     0.0000
 11 H      0.8034     1.0000     0.1966     0.9502     0.9502     0.0000
 12 O      8.4576     8.0000    -0.4576     1.8411     1.8411     0.0000
 13 H      0.8451     1.0000     0.1549     1.0467     1.0467     0.0000
 14 O      8.4819     8.0000    -0.4819     1.8066     1.8066     0.0000
 15 H      0.7131     1.0000     0.2869     0.9266     0.9266     0.0000
 16 O      8.5701     8.0000    -0.5701     2.0844     2.0844    -0.0000
 17 H      0.7323     1.0000     0.2677     0.9721     0.9721    -0.0000
 18 H      0.7451     1.0000     0.2549     0.9788     0.9788    -0.0000
 19 O      8.5573     8.0000    -0.5573     1.8660     1.8660     0.0000
 20 H      0.7462     1.0000     0.2538     1.0019     1.0019    -0.0000
 21 H      0.7376     1.0000     0.2624     0.9360     0.9360     0.0000
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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 ) :   1.0309 B(  0-C ,  2-H ) :   1.0429 B(  0-C ,  3-C ) :   0.8413 
B(  0-C , 14-O ) :   0.8443 B(  0-C , 64-O ) :  -0.1326 B(  3-C ,  4-H ) :   0.9498 
B(  3-C ,  5-H ) :   0.9769 B(  3-C ,  6-C ) :   0.8331 B(  3-C , 64-O ) :   0.1233 
B(  6-C ,  7-H ) :   1.0122 B(  6-C ,  8-H ) :   0.9898 B(  6-C ,  9-C ) :   0.8646 
B(  9-C , 10-H ) :   0.9352 B(  9-C , 11-H ) :   0.9806 B(  9-C , 12-O ) :   0.8330 
B( 12-O , 13-H ) :   0.9696 B( 14-O , 15-H ) :   0.9272 B( 16-O , 17-H ) :   0.9454 
B( 16-O , 18-H ) :   0.9457 B( 19-O , 20-H ) :   0.9058 B( 19-O , 21-H ) :   0.9021 
B( 22-O , 23-H ) :   0.9601 B( 22-O , 24-H ) :   0.9725 B( 25-O , 26-H ) :   0.9825 
B( 25-O , 27-H ) :   0.9196 B( 28-O , 29-H ) :   0.9450 B( 28-O , 30-H ) :   0.9938 
B( 31-O , 32-H ) :   0.8882 B( 31-O , 33-H ) :   0.9619 B( 34-O , 35-H ) :   0.9361 
B( 34-O , 36-H ) :   0.9580 B( 37-O , 38-H ) :   0.9049 B( 37-O , 39-H ) :   0.9079 
B( 40-O , 41-H ) :   0.9108 B( 40-O , 42-H ) :   0.9377 B( 43-O , 44-H ) :   0.9113 
B( 43-O , 45-H ) :   0.9471 B( 46-O , 47-H ) :   0.9318 B( 46-O , 48-H ) :   0.9721 
B( 49-O , 50-H ) :   0.9139 B( 49-O , 51-H ) :   0.9602 B( 52-O , 53-H ) :   0.8575 
B( 52-O , 54-H ) :   0.9023 B( 55-O , 56-H ) :   0.9390 B( 55-O , 57-H ) :   0.8958 
B( 58-O , 59-H ) :   0.9520 B( 58-O , 60-H ) :   0.9659 B( 61-O , 62-H ) :   0.9658 
B( 61-O , 63-H ) :   0.9408 B( 64-O , 65-H ) :   0.9415 B( 64-O , 66-H ) :   0.9771 
B( 67-O , 68-H ) :   0.9914 B( 67-O , 69-H ) :   0.8946 B( 70-O , 71-H ) :   0.8924 
B( 70-O , 72-H ) :   0.9522 B( 73-O , 74-H ) :   0.9084 B( 73-O , 75-H ) :   0.9266 
B( 76-O , 77-H ) :   0.9467 B( 76-O , 78-H ) :   0.8831 B( 79-O , 80-H ) :   0.9256 
B( 79-O , 81-H ) :   0.9181 B( 82-O , 83-H ) :   0.9643 B( 82-O , 84-H ) :   0.9068 
B( 85-O , 86-H ) :   0.9160 B( 85-O , 87-H ) :   0.9621 B( 88-O , 89-H ) :   0.9259 
B( 88-O , 90-H ) :   1.0135 B( 91-O , 92-H ) :   0.9128 B( 91-O , 93-H ) :   0.9211 
B( 94-O , 95-H ) :   0.9767 B( 94-O , 96-H ) :   0.9409 B( 97-O , 98-H ) :   0.9169 
B( 97-O , 99-H ) :   0.9424 

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

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

Total SCF time: 0 days 0 hours 9 min 3 sec 

Total time                  ....     543.795 sec
Sum of individual times     ....     527.959 sec  ( 97.1%)

Fock matrix formation       ....     469.054 sec  ( 86.3%)
  Split-RI-J                ....      38.088 sec  (  8.1% of F)
  Chain of spheres X        ....     397.278 sec  ( 84.7% of F)
  XC integration            ....      26.907 sec  (  5.7% of F)
    Basis function eval.    ....       4.960 sec  ( 18.4% of XC)
    Density eval.           ....      10.893 sec  ( 40.5% of XC)
    XC-Functional eval.     ....       0.286 sec  (  1.1% of XC)
    XC-Potential eval.      ....       6.413 sec  ( 23.8% of XC)
Diagonalization             ....       9.077 sec  (  1.7%)
Density matrix formation    ....       1.758 sec  (  0.3%)
Population analysis         ....       3.023 sec  (  0.6%)
Initial guess               ....       4.707 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.760 sec  (  1.8%)
SOSCF solution              ....      10.733 sec  (  2.0%)
Grid generation             ....      19.847 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 960.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2621.600851274448
-------------------------   --------------------



           ************************************************************
           *        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             ... 2488
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 20.6 sec)
RI-J gradient            (SHARK) ... done (  8.5 sec)
COSX-gradient                    ... done ( 98.3 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1602 FIXED CARTESIAN COORDINATES
   1   C   :    0.029164463   -0.044032995   -0.041282154
   2   H   :   -0.025588355    0.002892883    0.015616867
   3   H   :   -0.001246359    0.031962794    0.023798928
   4   C   :    0.022556353    0.007544183   -0.007962427
   5   H   :    0.007690282   -0.013064044   -0.004666078
   6   H   :   -0.008433232   -0.002260256    0.002456520
   7   C   :   -0.053533065    0.020894473    0.018121657
   8   H   :    0.017167109   -0.004017210    0.000152416
   9   H   :    0.027993667   -0.002930630   -0.002670474
  10   C   :    0.027255881   -0.020749017    0.007181118
  11   H   :    0.012318749    0.015760254   -0.022330127
  12   H   :   -0.022935852    0.008144027   -0.013753674
  13   O   :   -0.015482211   -0.012897943    0.033994459
  14   H   :   -0.005360115   -0.007072351   -0.006211081
  15   O   :   -0.005309493    0.044013265    0.014917073
  16   H   :   -0.008179934   -0.021187771   -0.017096571
  17   O   :   -0.024625849   -0.017443992   -0.018696236
  18   H   :    0.014208140    0.022072241    0.011157754
  19   H   :    0.013266553   -0.003092537    0.007961952
  20   O   :   -0.002238448    0.007105786   -0.007261294
  21   H   :   -0.005033557   -0.010474677    0.010190884
  22   H   :   -0.012577603    0.008931058    0.007490847
  23   O   :    0.043830093    0.010560183    0.011578602
  24   H   :   -0.005147157   -0.013430442    0.002114803
  25   H   :   -0.036111529    0.008674765   -0.016421138
  26   O   :   -0.014676092   -0.016655842    0.000819708
  27   H   :    0.003359467    0.004607472    0.001927876
  28   H   :    0.007821219    0.015541217   -0.004660447
  29   O   :   -0.057966959   -0.032548491    0.022851175
  30   H   :    0.017339693    0.012549067    0.017547387
  31   H   :    0.037829818    0.021039799   -0.038597201
  32   O   :   -0.020773011    0.035543338    0.001823111
  33   H   :   -0.008627983   -0.020449954    0.004326606
  34   H   :    0.015835378   -0.014670833   -0.003734591
  35   O   :   -0.008588476   -0.008229355   -0.020368533
  36   H   :    0.007048048   -0.007403232    0.007457053
  37   H   :   -0.004053667    0.012181268    0.007158678
  38   O   :    0.027809167    0.003281005   -0.023903538
  39   H   :    0.001207079   -0.004624803    0.022454025
  40   H   :   -0.008831706   -0.009433257   -0.006167171
  41   O   :   -0.004649375    0.018204886   -0.026181011
  42   H   :    0.006607527   -0.013853238    0.000275026
  43   H   :   -0.003300261    0.006255179    0.016798338
  44   O   :   -0.019139565   -0.041759612    0.024646566
  45   H   :   -0.012341346    0.043551047   -0.006713869
  46   H   :    0.022164688    0.001834197   -0.009264280
  47   O   :   -0.001184191    0.030382741    0.029104314
  48   H   :    0.008247193    0.002175095   -0.010689250
  49   H   :   -0.016458445   -0.029880157   -0.000476864
  50   O   :    0.012444722   -0.008719235   -0.017697155
  51   H   :    0.018574377   -0.001522616    0.002591323
  52   H   :   -0.023330977    0.006772526    0.027893637
  53   O   :   -0.014736173    0.008765335    0.004570217
  54   H   :    0.008027178   -0.014950432   -0.002344471
  55   H   :    0.011042514    0.002063367   -0.001753636
  56   O   :    0.000803551   -0.001082074    0.004796487
  57   H   :    0.005047635   -0.003159487    0.002744907
  58   H   :   -0.000897148   -0.004267866   -0.010577356
  59   O   :   -0.032184122   -0.003991570   -0.033272697
  60   H   :   -0.011638239   -0.002739595    0.009535348
  61   H   :    0.043663090    0.000906636    0.030788806
  62   O   :   -0.013450205    0.031397349   -0.002933111
  63   H   :    0.011352938   -0.014258378   -0.011622242
  64   H   :    0.001787017   -0.012406680    0.012338891
  65   O   :   -0.015308082   -0.014603271    0.016344496
  66   H   :    0.008735152    0.016558400    0.003468113
  67   H   :    0.002900114    0.004838772   -0.006801595
  68   O   :   -0.013587245   -0.041050941    0.011991622
  69   H   :    0.019537739    0.003595309   -0.018525456
  70   H   :   -0.004743159    0.020717106    0.005644901
  71   O   :   -0.029106251   -0.022498071    0.031456506
  72   H   :    0.006577267   -0.013660025    0.005118417
  73   H   :    0.035775147    0.022346769   -0.033968413
  74   O   :    0.004701991    0.009730548   -0.007411689
  75   H   :   -0.009565219   -0.010802047   -0.005841798
  76   H   :   -0.005434380    0.001928860   -0.000461128
  77   O   :   -0.002823174    0.000841216   -0.025867562
  78   H   :   -0.002831717   -0.002753851    0.004069325
  79   H   :    0.013886549    0.015893219    0.014843208
  80   O   :   -0.011765958    0.027619512    0.036215897
  81   H   :   -0.006477414    0.003868236   -0.025773546
  82   H   :    0.014349761   -0.018912252   -0.008222903
  83   O   :    0.030046427    0.042915987    0.034504742
  84   H   :    0.006069987   -0.041490158   -0.018221806
  85   H   :   -0.023389288   -0.004784803   -0.019620169
  86   O   :    0.014329347    0.000859155    0.002951204
  87   H   :   -0.010891503    0.005365327   -0.003496008
  88   H   :    0.008278859    0.004289253   -0.000589054
  89   O   :    0.009910368   -0.015320974    0.023457903
  90   H   :    0.005507597   -0.004440180   -0.003908522
  91   H   :   -0.013558749    0.018975464   -0.008921872
  92   O   :    0.018392480   -0.024528668   -0.010780081
  93   H   :    0.003979937    0.001954520    0.005182711
  94   H   :   -0.013925816    0.023395438    0.009773432
  95   O   :   -0.018970356    0.038911897   -0.026396211
  96   H   :   -0.016499983   -0.046163237    0.016491215
  97   H   :    0.025518805    0.000750190    0.002227236
  98   O   :    0.006299258    0.008940241    0.009518958
  99   H   :    0.018944092   -0.027845883   -0.010521886
 100   H   :   -0.004990457    0.022375656   -0.007831965
 101   Q   :   -0.159002049   -0.186284387   -0.086843124
 102   Q   :   -0.014289819    0.140068817    0.215256818
 103   Q   :    0.172450107    0.035928724   -0.139374534
 104   Q   :    0.197065127    0.143495674   -0.157189094
 105   Q   :   -0.241115712   -0.087624546   -0.047709859
 106   Q   :    0.044930445   -0.050186929    0.203441388
 107   Q   :   -0.128258174   -0.039885446   -0.244999298
 108   Q   :    0.096545812    0.233429469    0.125056046
 109   Q   :    0.032678676   -0.197130869    0.127721455
 110   Q   :   -0.124243614    0.233149058    0.177895533
 111   Q   :   -0.024252586   -0.269604325    0.066823373
 112   Q   :    0.146294684    0.034496190   -0.245898302
 113   Q   :   -0.142777950   -0.178752893   -0.171429092
 114   Q   :    0.286822116    0.079375405   -0.044192310
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 393   Q   :   -0.084418655    0.245611186   -0.098323345
 394   Q   :    0.134340733   -0.146099684   -0.164689566
 395   Q   :    0.124935886   -0.122626511   -0.212333198
 396   Q   :    0.208520928    0.132189753    0.199277631
 397   Q   :   -0.327229212   -0.005215960    0.015524608
 398   Q   :    0.242830063   -0.066027313    0.040428946
 399   Q   :   -0.143100426    0.209008911    0.126696096
 400   Q   :   -0.107390125   -0.140242548   -0.163743872
 401   Q   :    0.103998687   -0.186709351    0.236568929
 402   Q   :   -0.236616667   -0.134124907   -0.220948818
 403   Q   :    0.132954627    0.320581793   -0.020606237
 404   Q   :    0.198057400    0.135014214    0.163088974
 405   Q   :    0.023010098    0.025852647   -0.279217533
 406   Q   :   -0.221025012   -0.162075707    0.134670266
 407   Q   :   -0.151062836    0.183690172    0.073523220
 408   Q   :    0.243421415   -0.039907675    0.048370825
 409   Q   :   -0.084456697   -0.152243393   -0.126355132
 410   Q   :    0.127793404    0.089407500    0.213873544
 411   Q   :   -0.156376809   -0.205239766   -0.039048714
 412   Q   :    0.031583213    0.111920815   -0.173752105
 413   Q   :   -0.143064539   -0.145393420    0.142201074
 414   Q   :    0.267902197    0.112864660    0.027127265
 415   Q   :   -0.136482571    0.043790829   -0.164398389
 416   Q   :    0.028772805    0.173213854    0.145796746
 417   Q   :   -0.092959636   -0.004456038   -0.249480638
 418   Q   :    0.067618213   -0.170947189    0.081500086
 419   Q   :   -0.156422216   -0.184769217   -0.133523882
 420   Q   :   -0.029055561    0.278982927   -0.041702295
 421   Q   :    0.180376426   -0.093509247    0.160522879
 422   Q   :    0.022601714   -0.119861860    0.222744900
 423   Q   :   -0.237628186    0.011272502   -0.138301989
 424   Q   :    0.216031264    0.117904376   -0.082271225
 425   Q   :   -0.013978517    0.170391030   -0.156316627
 426   Q   :   -0.195124122   -0.171276894    0.102899262
 427   Q   :    0.196872616   -0.008997446    0.063152229
 428   Q   :    0.234690259    0.071828160   -0.059340609
 429   Q   :   -0.100888407   -0.223023125    0.079251230
 430   Q   :   -0.133276898    0.143783419   -0.030290589
 431   Q   :    0.036975917   -0.299810380   -0.075228205
 432   Q   :    0.166248790    0.168808157    0.112387626
 433   Q   :   -0.202538815    0.118667247   -0.038025949
 434   Q   :   -0.025599141   -0.215100396   -0.187994394
 435   Q   :    0.121107547    0.216104246   -0.000393942
 436   Q   :   -0.090710299   -0.001990486    0.183037033
 437   Q   :   -0.244902576   -0.009686331    0.136345037
 438   Q   :    0.047448031   -0.025280243   -0.234140566
 439   Q   :    0.184252059    0.034942159    0.106312446
 440   Q   :    0.029231922    0.270757874    0.065279131
 441   Q   :    0.014332515   -0.184941177    0.239994206
 442   Q   :   -0.043882656   -0.095455012   -0.306556535
 443   Q   :    0.108831113    0.064932563    0.232694650
 444   Q   :    0.069818019   -0.219427329   -0.162348460
 445   Q   :   -0.170291900    0.163135915   -0.081788311
 446   Q   :    0.070853062    0.116815998   -0.243571438
 447   Q   :    0.173706822   -0.072513840    0.209348273
 448   Q   :   -0.234970163   -0.035622060    0.035817329
 449   Q   :    0.178131866    0.201625504    0.114730615
 450   Q   :   -0.249841767    0.047121664   -0.113212602
 451   Q   :    0.056199993   -0.253267944   -0.001969851
 452   Q   :    0.151377673    0.200418630    0.162872868
 453   Q   :    0.058542432   -0.048318129   -0.278920658
 454   Q   :   -0.198294302   -0.157965873    0.119353935
 455   Q   :    0.263303354   -0.088814635   -0.136995949
 456   Q   :   -0.038322010   -0.050030126    0.291463393
 457   Q   :   -0.213599263    0.139367756   -0.162349805
 458   Q   :   -0.010583322    0.099370034    0.265826798
 459   Q   :    0.219022883   -0.092741757   -0.110916775
 460   Q   :   -0.213680096   -0.004148703   -0.144615668
 461   Q   :   -0.292663469    0.035297437   -0.046089305
 462   Q   :    0.119291409    0.092694039    0.204904159
 463   Q   :    0.173642829   -0.129980038   -0.168737993
 464   Q   :   -0.267920305    0.055863018   -0.053864006
 465   Q   :    0.096279317   -0.274886372   -0.012128334
 466   Q   :    0.175521656    0.198587193    0.071656953
 467   Q   :   -0.165891039   -0.203949399    0.157443455
 468   Q   :    0.079043961    0.275473770    0.088354996
 469   Q   :    0.088123334   -0.075584559   -0.234394402
 470   Q   :   -0.225205297   -0.056275274   -0.161913933
 471   Q   :    0.245526880    0.149412933   -0.061398119
 472   Q   :   -0.013417680   -0.099286778    0.209582641
 473   Q   :   -0.218097834    0.137318655    0.068588489
 474   Q   :    0.061833270   -0.239419506    0.035674874
 475   Q   :    0.166587555    0.111151338   -0.108893392
 476   Q   :   -0.038047759   -0.308828489    0.017126697
 477   Q   :    0.149932084    0.123698866   -0.215895514
 478   Q   :   -0.114157642    0.184185176    0.202794103
 479   Q   :   -0.111303463    0.095450084   -0.245618145
 480   Q   :    0.231169170   -0.116740502    0.056977521
 481   Q   :   -0.126388282    0.025355692    0.191987179
 482   Q   :   -0.279900839   -0.012916697    0.027241669
 483   Q   :    0.143338372    0.066225875   -0.187395673
 484   Q   :    0.136479337   -0.050006957    0.156578919
 485   Q   :    0.184422784   -0.166063659   -0.077021318
 486   Q   :   -0.017902412    0.260527963   -0.046248752
 487   Q   :   -0.174247850   -0.102325993    0.116739859
 488   Q   :    0.036658703    0.189759538   -0.210647525
 489   Q   :    0.143215407   -0.211509608    0.019770670
 490   Q   :   -0.173296795    0.029995351    0.179949813
 491   Q   :   -0.170265310    0.136140837    0.154798111
 492   Q   :    0.084533464    0.069708354   -0.271455538
 493   Q   :    0.078092141   -0.204736923    0.114919409
 494   Q   :   -0.185915114    0.119533066   -0.101797960
 495   Q   :    0.288523548    0.105816069   -0.002725342
 496   Q   :   -0.102320309   -0.222906260    0.108484643
 497   Q   :   -0.179197479    0.016649928   -0.205706091
 498   Q   :    0.048922295    0.130928982    0.229123284
 499   Q   :    0.138940524   -0.155103507   -0.036058007
 500   Q   :    0.103074070    0.210141170   -0.157496542
 501   Q   :   -0.176046105    0.055540092    0.187243447
 502   Q   :    0.062523149   -0.269437674   -0.027783206
 503   Q   :    0.090934599   -0.054247292    0.243665681
 504   Q   :    0.040357271   -0.144011609   -0.243415716
 505   Q   :   -0.133082502    0.197831806    0.000881982
 506   Q   :   -0.058538951   -0.187626597   -0.159693853
 507   Q   :    0.039876100    0.271637174   -0.018060778
 508   Q   :    0.013802370   -0.083517104    0.176331908
 509   Q   :    0.148306410   -0.173907959   -0.106898421
 510   Q   :   -0.278178387   -0.023283372    0.119142000
 511   Q   :    0.121820715    0.204870117   -0.002217703
 512   Q   :    0.120374542   -0.073302398   -0.249724711
 513   Q   :    0.111888071    0.222751824    0.166999131
 514   Q   :   -0.217461876   -0.153841079    0.084656700
 515   Q   :   -0.034848338    0.137715990   -0.205967444
 516   Q   :   -0.070561650    0.038769800    0.238534876
 517   Q   :    0.104571415   -0.181317731   -0.019775712
 518   Q   :    0.205478990    0.212410209    0.021251643
 519   Q   :   -0.060426183   -0.122296992   -0.248242645
 520   Q   :   -0.140750801   -0.089483663    0.224392684
 521   Q   :   -0.153346310   -0.136868553   -0.237729683
 522   Q   :    0.282341094    0.027121008    0.007534202
 523   Q   :   -0.131124938    0.105181125    0.234665571
 524   Q   :    0.157799015   -0.014774703    0.234212278
 525   Q   :   -0.192768681    0.182688199   -0.042837576
 526   Q   :    0.023101970   -0.166188954   -0.190129059
 527   Q   :   -0.197509798   -0.027926551    0.211369735
 528   Q   :    0.119995357    0.247022837   -0.070693475
 529   Q   :    0.089292008   -0.224974529   -0.139267927
 530   Q   :   -0.048114591   -0.111140598   -0.259252832
 531   Q   :    0.174047182    0.204350802    0.068401571
 532   Q   :   -0.124213636   -0.100309485    0.194255029
 533   Q   :   -0.195839428    0.236908477    0.057853708
 534   Q   :    0.029910565   -0.224029357    0.170652456
 535   Q   :    0.172051939   -0.000609712   -0.224388055
 536   Q   :    0.121242065    0.269554098   -0.025716432
 537   Q   :    0.012011101   -0.158190051    0.252084522
 538   Q   :   -0.150587395   -0.113106301   -0.235041393
 539   Q   :   -0.257366318    0.102230829    0.078590927
 540   Q   :    0.169520936    0.076789661   -0.207468294
 541   Q   :    0.103835089   -0.174783415    0.137523578
 542   Q   :   -0.037621833    0.201590613    0.205142288
 543   Q   :   -0.185288613   -0.200034688   -0.089190412
 544   Q   :    0.210354177    0.002694064   -0.122677638
 545   Q   :   -0.118204668    0.026504116    0.234607840
 546   Q   :    0.241199958   -0.078678803   -0.092344844
 547   Q   :   -0.132526010    0.065730965   -0.140191586
 548   Q   :   -0.137121741    0.040574775    0.294550201
 549   Q   :   -0.014656324    0.210124247   -0.200915233
 550   Q   :    0.161608165   -0.252969039   -0.093114339
 551   Q   :    0.207902892    0.154159943    0.141636978
 552   Q   :    0.039441049   -0.200744197   -0.233001576
 553   Q   :   -0.249570264    0.049902410    0.088552026
 554   Q   :    0.088572940   -0.245256993   -0.152738305
 555   Q   :    0.186471050    0.226769922    0.004867796
 556   Q   :   -0.272601568    0.014925838    0.154671365
 557   Q   :    0.075907536    0.077201853    0.221178543
 558   Q   :   -0.214613447   -0.234095845   -0.054498701
 559   Q   :    0.121412832    0.150793355   -0.175511220
 560   Q   :   -0.076496876    0.158920162    0.189471960
 561   Q   :    0.244308773   -0.094503959   -0.068757707
 562   Q   :   -0.166485275   -0.056523047   -0.119978336
 563   Q   :   -0.030787840    0.033163414   -0.233267604
 564   Q   :    0.207184048    0.092149002    0.181197416
 565   Q   :   -0.176335701   -0.128984355    0.059551758
 566   Q   :   -0.041566315   -0.288947915    0.039295642
 567   Q   :    0.272967128    0.072822180   -0.085971727
 568   Q   :   -0.234623553    0.223032802    0.046042988
 569   Q   :    0.065677629    0.254533728   -0.142112733
 570   Q   :    0.004185016   -0.283016674   -0.111314836
 571   Q   :   -0.071218096    0.027579820    0.253240404
 572   Q   :   -0.070559008   -0.262401923   -0.007571442
 573   Q   :   -0.091426900    0.190638609   -0.142471267
 574   Q   :    0.176943203    0.071823137    0.151999182
 575   Q   :   -0.024835504   -0.184633116    0.183201329
 576   Q   :   -0.002878481   -0.017137971   -0.265734880
 577   Q   :    0.024819298    0.205680472    0.070917996
 578   Q   :   -0.009687875    0.159745335    0.245510729
 579   Q   :    0.111959752    0.083310314   -0.227067601
 580   Q   :   -0.094830050   -0.237747365   -0.009135225
 581   Q   :   -0.106734848   -0.248786425   -0.026877321
 582   Q   :    0.216399483    0.049359483    0.201934038
 583   Q   :   -0.108664005    0.202148099   -0.161960836
 584   Q   :   -0.063243066    0.189301368   -0.182349898
 585   Q   :   -0.129279835   -0.081689139    0.223546566
 586   Q   :    0.195483758   -0.107263085   -0.047053888
 587   Q   :   -0.122938191   -0.062031218    0.249943130
 588   Q   :   -0.139650548    0.183156108   -0.219110902
 589   Q   :    0.268854058   -0.112915722   -0.041704472
 590   Q   :   -0.039755016    0.119493381    0.235153654
 591   Q   :    0.221143313   -0.072236511   -0.086019507
 592   Q   :   -0.180742162   -0.039754902   -0.140561904
 593   Q   :   -0.277874811    0.009143910    0.167596030
 594   Q   :    0.207933121   -0.194341613    0.104360299
 595   Q   :    0.079613699    0.171836519   -0.274824597
 596   Q   :    0.256133259   -0.025927484    0.196092781
 597   Q   :    0.032947285    0.000071118   -0.305913471
 598   Q   :   -0.290748980    0.021801691    0.111204007
 599   Q   :    0.265682690   -0.091501492   -0.024525281
 600   Q   :   -0.118507575    0.179122396    0.223075651
 601   Q   :   -0.141591957   -0.090942366   -0.186179892
 602   Q   :    0.044357737   -0.055748315    0.274942575
 603   Q   :    0.214120939   -0.013005489   -0.211636892
 604   Q   :   -0.256109389    0.071174359   -0.057043369
 605   Q   :   -0.249732560   -0.052821329   -0.054075150
 606   Q   :    0.087714034    0.287546501    0.112426323
 607   Q   :    0.174902152   -0.233377722   -0.060527830
 608   Q   :   -0.008565529   -0.039330361    0.323646490
 609   Q   :   -0.165864656   -0.199873453   -0.198788958
 610   Q   :    0.168884102    0.245299450   -0.126828605
 611   Q   :    0.195597446    0.163312993   -0.079625000
 612   Q   :   -0.107869722   -0.035235484    0.260794206
 613   Q   :   -0.089826252   -0.136101425   -0.174337032
 614   Q   :    0.235229119   -0.163449065   -0.065615390
 615   Q   :    0.007908103    0.271601901   -0.018843422
 616   Q   :   -0.239916820   -0.110259911    0.082233322
 617   Q   :    0.134411627    0.086501554   -0.214392544
 618   Q   :   -0.280698174   -0.024440584    0.056585509
 619   Q   :    0.137472703   -0.060449780    0.159737307
 620   Q   :    0.247179834   -0.106611335   -0.114854181
 621   Q   :   -0.090922482   -0.036565414    0.274729817
 622   Q   :   -0.147589546    0.146072575   -0.148132646
 623   Q   :    0.099916061   -0.010200676    0.272375180
 624   Q   :   -0.302009403   -0.002780082   -0.050818260
 625   Q   :    0.201930200    0.016279894   -0.233683803
 626   Q   :    0.131371730    0.085488292    0.224602614
 627   Q   :    0.115977128    0.027070829   -0.303552712
 628   Q   :   -0.248485596   -0.109649241    0.072395477
 629   Q   :    0.065188684    0.054009028   -0.255522902
 630   Q   :   -0.029447255   -0.219169000    0.164697773
 631   Q   :   -0.043296808    0.160307735    0.093185179
 632   Q   :    0.112142834   -0.117936746    0.230253814
 633   Q   :   -0.081762220    0.274226198   -0.011391143
 634   Q   :   -0.036259130   -0.164645508   -0.219514587

Difference to translation invariance:
           :    0.0007141715    0.0005415244    0.0001548142

Difference to rotation invariance:
           :    0.0023672364    0.0107975533   -0.0077674201

Norm of the cartesian gradient     ...    6.3106527627
RMS gradient                       ...    0.1447001655
MAX gradient                       ...    0.3272292116

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

Total SCF gradient time            ...      160.075 sec

One electron gradient       ....      20.650 sec  ( 12.9%)
RI-J Coulomb gradient       ....       8.492 sec  (  5.3%)
COSX gradient               ....      98.335 sec  ( 61.4%)
XC gradient                 ....      12.543 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 705.1 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                                         ... final083.orca.gbw
Electron density                                ... final083.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.053862, 22.739815 20.540026)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.75862       0.00559       0.21329
Nuclear contribution   :     13.84830      -2.87898       4.20916
                        -----------------------------------------
Total Dipole Moment    :     12.08967      -2.87339       4.42245
                        -----------------------------------------
Magnitude (a.u.)       :     13.18994
Magnitude (Debye)      :     33.52617



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002977     0.001056     0.001012 
Rotational constants in MHz :    89.253982    31.660369    30.353177 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     8.215017     4.051273    -9.490799 
x,y,z [Debye]:    20.880915    10.297518   -24.123693 

 

Timings for individual modules:

Sum of individual times         ...      723.661 sec (=  12.061 min)
GTO integral calculation        ...       11.851 sec (=   0.198 min)   1.6 %
SCF iterations                  ...      547.865 sec (=   9.131 min)  75.7 %
SCF Gradient evaluation         ...      163.945 sec (=   2.732 min)  22.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 11 seconds 675 msec
